Molecule-001-Arbekacin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 82 84 0 0 0 0 0 0 0 0999 V2000 -3.2177 2.9705 -1.7839 C 0 0 0 0 0 0 4.0331 -3.9589 0.4290 C 0 0 0 0 0 0 3.8189 -5.0164 0.2515 H 0 0 0 0 0 0 4.3367 -3.8551 1.4755 H 0 0 0 0 0 0 0.0201 1.3769 -2.2771 C 0 0 0 0 0 0 0.2612 2.3018 -2.8106 H 0 0 0 0 0 0 -0.2750 0.6290 -3.0203 H 0 0 0 0 0 0 5.2221 -3.5117 -0.4573 C 0 0 0 0 0 0 6.1090 -4.1049 -0.2177 H 0 0 0 0 0 0 4.9625 -3.7081 -1.5016 H 0 0 0 0 0 0 -5.1679 2.2044 -3.2199 C 0 0 0 0 0 0 -5.6109 1.7262 -2.3443 H 0 0 0 0 0 0 -4.5608 1.4596 -3.7415 H 0 0 0 0 0 0 -1.1640 1.6433 -1.3087 C 0 0 0 0 0 0 -0.8686 2.4605 -0.6390 H 0 0 0 0 0 0 1.2850 0.8801 -1.5309 C 0 0 0 0 0 0 1.6382 1.6732 -0.8640 H 0 0 0 0 0 0 -5.8425 -0.9596 0.6897 C 0 0 0 0 0 0 -6.7849 -0.7100 0.1925 H 0 0 0 0 0 0 2.7517 -3.1084 0.1608 C 0 0 0 0 0 0 2.1758 -3.5868 -0.6365 H 0 0 0 0 0 0 -4.2635 3.3820 -2.7574 C 0 0 0 0 0 0 -4.8995 4.1365 -2.2842 H 0 0 0 0 0 0 -6.0428 -0.7873 2.2267 C 0 0 0 0 0 0 -6.6704 -1.5986 2.6065 H 0 0 0 0 0 0 -4.7377 -0.0035 0.1561 C 0 0 0 0 0 0 -4.5265 -0.2355 -0.8906 H 0 0 0 0 0 0 -0.2235 -0.1769 0.2728 C 0 0 0 0 0 0 0.0709 0.5196 1.0647 H 0 0 0 0 0 0 5.5179 -1.9908 -0.2401 C 0 0 0 0 0 0 6.2540 -1.9107 0.5660 H 0 0 0 0 0 0 0.9898 -0.3913 -0.6792 C 0 0 0 0 0 0 0.7462 -1.2285 -1.3443 H 0 0 0 0 0 0 -1.4913 0.3901 -0.4407 C 0 0 0 0 0 0 -1.8977 -0.3792 -1.1076 H 0 0 0 0 0 0 -4.6976 -0.7337 3.0239 C 0 0 0 0 0 0 -4.9141 -0.2405 3.9764 H 0 0 0 0 0 0 -6.3206 2.6473 -4.1539 C 0 0 0 0 0 0 -6.9484 3.3863 -3.6506 H 0 0 0 0 0 0 -5.9202 3.0919 -5.0677 H 0 0 0 0 0 0 6.1402 -1.3133 -1.4904 C 0 0 0 0 0 0 7.0680 -1.8194 -1.7653 H 0 0 0 0 0 0 5.4507 -1.3712 -2.3347 H 0 0 0 0 0 0 -4.1319 -2.1283 3.4147 C 0 0 0 0 0 0 -4.8714 -2.6813 3.9972 H 0 0 0 0 0 0 -3.8841 -2.7201 2.5351 H 0 0 0 0 0 0 3.0911 -1.6526 -0.3073 C 0 0 0 0 0 0 3.1568 -1.6282 -1.4003 H 0 0 0 0 0 0 -3.4369 -0.1683 0.9901 C 0 0 0 0 0 0 -3.0510 -1.1866 0.8943 H 0 0 0 0 0 0 -2.2901 2.0389 -2.1126 N 0 0 0 0 0 0 -2.3913 1.6073 -2.9743 H 0 0 0 0 0 0 -7.1595 1.4988 -4.5165 N 0 0 0 0 0 0 -7.8957 1.8459 -5.1367 H 0 0 0 0 0 0 -6.5825 0.8630 -5.0719 H 0 0 0 0 0 0 6.4402 0.1011 -1.2331 N 0 0 0 0 0 0 6.7281 0.5165 -2.1214 H 0 0 0 0 0 0 5.5565 0.5469 -0.9691 H 0 0 0 0 0 0 2.3505 0.6351 -2.5166 N 0 0 0 0 0 0 1.9861 -0.0191 -3.2127 H 0 0 0 0 0 0 2.5185 1.5194 -3.0013 H 0 0 0 0 0 0 -5.5609 -2.3642 0.3337 N 0 0 0 0 0 0 -5.6242 -2.4417 -0.6845 H 0 0 0 0 0 0 -4.5950 -2.5762 0.5854 H 0 0 0 0 0 0 1.8997 -3.1269 1.3650 N 0 0 0 0 0 0 1.7709 -4.1045 1.6344 H 0 0 0 0 0 0 2.4287 -2.6757 2.1154 H 0 0 0 0 0 0 -2.9602 -1.9948 4.2144 O 0 0 0 0 0 0 -2.3304 -1.4768 3.6653 H 0 0 0 0 0 0 -3.6536 4.0059 -3.8901 O 0 0 0 0 0 0 -3.1052 3.3127 -4.3130 H 0 0 0 0 0 0 -6.7729 0.4198 2.4611 O 0 0 0 0 0 0 -6.2836 1.0899 1.9416 H 0 0 0 0 0 0 -5.2056 1.3508 0.2226 O 0 0 0 0 0 0 -4.4268 1.9085 0.0210 H 0 0 0 0 0 0 -0.5504 -1.4279 0.8863 O 0 0 0 0 0 0 0.3039 -1.8167 1.1614 H 0 0 0 0 0 0 -3.2075 3.4913 -0.6439 O 0 0 0 0 0 0 2.1340 -0.6789 0.1620 O 0 0 0 0 0 0 -3.7026 0.1046 2.3810 O 0 0 0 0 0 0 4.3666 -1.2384 0.2230 O 0 0 0 0 0 0 -2.4518 0.7972 0.5662 O 0 0 0 0 0 0 1 22 1 0 0 0 1 51 1 0 0 0 1 78 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 2 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 5 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 11 38 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 51 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 59 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 26 1 0 0 0 18 62 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 65 1 0 0 0 22 23 1 0 0 0 22 70 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 72 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 74 1 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 28 34 1 0 0 0 28 76 1 0 0 0 30 31 1 0 0 0 30 41 1 0 0 0 30 81 1 0 0 0 32 33 1 0 0 0 32 79 1 0 0 0 34 35 1 0 0 0 34 82 1 0 0 0 36 37 1 0 0 0 36 44 1 0 0 0 36 80 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 53 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 56 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 68 1 0 0 0 47 48 1 0 0 0 47 79 1 0 0 0 47 81 1 0 0 0 49 50 1 0 0 0 49 80 1 0 0 0 49 82 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 68 69 1 0 0 0 70 71 1 0 0 0 72 73 1 0 0 0 74 75 1 0 0 0 76 77 1 0 0 0 M END $$$$ Molecule-002-Azlocillin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 55 58 0 0 0 0 0 0 0 0999 V2000 -4.4343 -4.4306 0.7076 C 0 0 0 0 0 0 -5.0611 -5.2277 0.8416 H 0 0 0 0 0 0 -3.6220 -4.3577 -0.4367 C 0 0 0 0 0 0 -3.6581 -5.1034 -1.1359 H 0 0 0 0 0 0 -4.3845 -3.4048 1.6667 C 0 0 0 0 0 0 -4.9759 -3.4558 2.4997 H 0 0 0 0 0 0 -2.7602 -3.2598 -0.6207 C 0 0 0 0 0 0 -2.1803 -3.2346 -1.4630 H 0 0 0 0 0 0 -3.5223 -2.3079 1.4810 C 0 0 0 0 0 0 -3.5074 -1.5737 2.1931 H 0 0 0 0 0 0 -2.6918 -2.2133 0.3346 C 0 0 0 0 0 0 -0.6488 -1.0181 1.1057 C 0 0 0 0 0 0 2.5503 0.3939 1.2891 C 0 0 0 0 0 0 5.9902 -0.1841 0.4990 C 0 0 0 0 0 0 -3.9845 2.6440 0.6059 C 0 0 0 0 0 0 -2.3189 1.2974 -0.5418 C 0 0 0 0 0 0 3.3730 0.2033 -2.3328 C 0 0 0 0 0 0 3.0091 -0.3680 -3.1904 H 0 0 0 0 0 0 2.5054 0.6018 -1.8014 H 0 0 0 0 0 0 3.9546 1.0471 -2.7108 H 0 0 0 0 0 0 5.4346 -1.2720 -2.2206 C 0 0 0 0 0 0 6.0949 -0.4718 -2.5613 H 0 0 0 0 0 0 6.0193 -1.9730 -1.6216 H 0 0 0 0 0 0 5.0703 -1.8097 -3.0992 H 0 0 0 0 0 0 4.2502 -0.6860 -1.3930 C 0 0 0 0 0 0 -1.7743 -1.0463 0.1315 C 0 0 0 0 0 0 -1.3382 -1.1272 -0.8701 H 0 0 0 0 0 0 1.8016 -0.8534 1.4686 C 0 0 0 0 0 0 1.6620 -1.0804 2.5295 H 0 0 0 0 0 0 4.6655 0.1239 -0.1040 C 0 0 0 0 0 0 4.6498 1.2033 -0.2833 H 0 0 0 0 0 0 -3.8419 4.6514 -0.4770 C 0 0 0 0 0 0 -3.3341 5.5193 -0.0486 H 0 0 0 0 0 0 -4.5848 4.9770 -1.2091 H 0 0 0 0 0 0 -2.8434 3.6423 -1.0848 C 0 0 0 0 0 0 -3.0640 3.4701 -2.1428 H 0 0 0 0 0 0 -1.8173 4.0098 -0.9844 H 0 0 0 0 0 0 3.0740 -1.5328 0.8596 C 0 0 0 0 0 0 3.6511 -2.1471 1.5576 H 0 0 0 0 0 0 0.6254 -0.9415 0.6542 N 0 0 0 0 0 0 0.7551 -0.9191 -0.3069 H 0 0 0 0 0 0 -4.4543 3.8904 0.5375 N 0 0 0 0 0 0 -5.1461 4.2268 1.1272 H 0 0 0 0 0 0 -2.4998 0.1916 0.2189 N 0 0 0 0 0 0 -3.1652 0.2705 0.9137 H 0 0 0 0 0 0 3.5839 -0.2352 0.7336 N 0 0 0 0 0 0 -3.0283 2.4405 -0.3254 N 0 0 0 0 0 0 7.1241 0.2409 -0.0985 O 0 0 0 0 0 0 7.9855 0.0349 0.3197 H 0 0 0 0 0 0 -0.8793 -1.0157 2.3387 O 0 0 0 0 0 0 2.2751 1.6025 1.4554 O 0 0 0 0 0 0 6.1276 -0.8163 1.5709 O 0 0 0 0 0 0 -4.4288 1.8318 1.4486 O 0 0 0 0 0 0 -1.4619 1.2751 -1.4577 O 0 0 0 0 0 0 3.1874 -2.0791 -0.8594 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 12 26 1 0 0 0 12 40 1 0 0 0 12 50 2 0 0 0 13 28 1 0 0 0 13 46 1 0 0 0 13 51 2 0 0 0 14 30 1 0 0 0 14 48 1 0 0 0 14 52 2 0 0 0 15 42 1 0 0 0 15 47 1 0 0 0 15 53 2 0 0 0 16 44 1 0 0 0 16 47 1 0 0 0 16 54 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 25 30 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 28 38 1 0 0 0 28 40 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 42 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 47 1 0 0 0 38 39 1 0 0 0 38 46 1 0 0 0 38 55 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 M END $$$$ Molecule-003-Cefodizime Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 57 60 0 0 0 0 0 0 0 0999 V2000 -7.2647 -0.4143 -0.7577 C 0 0 0 0 0 0 6.8404 0.3202 0.7898 C 0 0 0 0 0 0 -8.0709 0.6700 -1.1313 C 0 0 0 0 0 0 -7.7999 1.6480 -1.0658 H 0 0 0 0 0 0 7.2599 -0.8359 0.1202 C 0 0 0 0 0 0 -9.1685 -1.3819 -1.4893 C 0 0 0 0 0 0 4.8770 -0.5636 0.1733 C 0 0 0 0 0 0 1.0961 0.7934 0.9363 C 0 0 0 0 0 0 0.3072 1.4988 -0.0298 C 0 0 0 0 0 0 -5.9478 -0.4216 -0.2230 C 0 0 0 0 0 0 -5.1765 0.7410 0.0493 C 0 0 0 0 0 0 -2.1454 2.0202 -0.3586 C 0 0 0 0 0 0 0.8197 1.9820 -1.2629 C 0 0 0 0 0 0 9.0685 -1.2052 -1.4782 C 0 0 0 0 0 0 7.7108 1.3267 1.4248 C 0 0 0 0 0 0 8.3854 1.7545 0.6813 H 0 0 0 0 0 0 7.1170 2.1338 1.8584 H 0 0 0 0 0 0 8.2967 0.8635 2.2202 H 0 0 0 0 0 0 8.6568 -1.2902 -0.0676 C 0 0 0 0 0 0 8.7346 -2.3232 0.2774 H 0 0 0 0 0 0 9.3555 -0.6978 0.5238 H 0 0 0 0 0 0 -3.0253 1.7606 0.7799 C 0 0 0 0 0 0 -3.4952 2.6745 1.1542 H 0 0 0 0 0 0 -1.6909 1.4185 1.5070 C 0 0 0 0 0 0 -1.4338 2.1409 2.2903 H 0 0 0 0 0 0 0.4639 0.0530 2.0829 C 0 0 0 0 0 0 0.9368 -0.9256 2.1893 H 0 0 0 0 0 0 0.6498 0.6113 3.0032 H 0 0 0 0 0 0 2.5892 0.7431 0.9168 C 0 0 0 0 0 0 3.0129 1.6473 0.4788 H 0 0 0 0 0 0 2.9798 0.6902 1.9365 H 0 0 0 0 0 0 -3.9703 -3.4247 0.6469 C 0 0 0 0 0 0 -3.9751 -3.9231 -0.3237 H 0 0 0 0 0 0 -2.9721 -3.4968 1.0785 H 0 0 0 0 0 0 -4.6828 -3.9150 1.3123 H 0 0 0 0 0 0 -3.9223 0.6669 0.5553 N 0 0 0 0 0 0 -3.5900 -0.2181 0.7387 H 0 0 0 0 0 0 -7.9426 -1.5566 -0.9847 N 0 0 0 0 0 0 5.5060 0.4412 0.8013 N 0 0 0 0 0 0 -5.4638 -1.6732 0.0080 N 0 0 0 0 0 0 -9.9709 -2.4153 -1.7716 N 0 0 0 0 0 0 -9.6636 -3.3203 -1.6091 H 0 0 0 0 0 0 -10.8554 -2.2596 -2.1369 H 0 0 0 0 0 0 -1.0155 1.6717 0.2815 N 0 0 0 0 0 0 0.1291 2.8033 -2.0796 O 0 0 0 0 0 0 0.5341 3.0932 -2.9213 H 0 0 0 0 0 0 9.3902 -2.3142 -2.1765 O 0 0 0 0 0 0 9.6635 -2.2222 -3.1125 H 0 0 0 0 0 0 -5.6172 1.8919 -0.1740 O 0 0 0 0 0 0 -2.4252 2.3671 -1.5273 O 0 0 0 0 0 0 1.9487 1.6974 -1.7180 O 0 0 0 0 0 0 9.1433 -0.1025 -2.0639 O 0 0 0 0 0 0 -4.3098 -2.0507 0.4898 O 0 0 0 0 0 0 5.9282 -1.7630 -0.4985 S 0 0 0 0 0 0 -9.6358 0.2597 -1.7474 S 0 0 0 0 0 0 3.1513 -0.7214 0.0106 S 0 0 0 0 0 0 -1.3155 -0.2813 1.9795 S 0 0 0 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 1 38 1 0 0 0 2 5 2 0 0 0 2 15 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 55 1 0 0 0 5 19 1 0 0 0 5 54 1 0 0 0 6 38 2 0 0 0 6 41 1 0 0 0 6 55 1 0 0 0 7 39 2 0 0 0 7 54 1 0 0 0 7 56 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 40 2 0 0 0 11 36 1 0 0 0 11 49 2 0 0 0 12 22 1 0 0 0 12 44 1 0 0 0 12 50 2 0 0 0 13 45 1 0 0 0 13 51 2 0 0 0 14 19 1 0 0 0 14 47 1 0 0 0 14 52 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 36 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 57 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 53 1 0 0 0 36 37 1 0 0 0 40 53 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M END $$$$ Molecule-005-Gentamicin_C1a Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 71 73 0 0 0 0 0 0 0 0999 V2000 4.7045 1.9059 -2.7808 C 0 0 0 0 0 0 5.2241 2.7620 -2.3464 H 0 0 0 0 0 0 4.6990 2.0164 -3.8668 H 0 0 0 0 0 0 3.6716 1.9033 -2.4293 H 0 0 0 0 0 0 -4.6570 -3.1960 0.8532 C 0 0 0 0 0 0 -4.3437 -4.1977 0.5504 H 0 0 0 0 0 0 -3.8331 -2.7446 1.4067 H 0 0 0 0 0 0 -5.5128 -3.2995 1.5227 H 0 0 0 0 0 0 5.3543 -2.1893 -0.5649 C 0 0 0 0 0 0 5.1835 -2.4136 -1.6213 H 0 0 0 0 0 0 5.8661 -3.0512 -0.1279 H 0 0 0 0 0 0 0.0323 2.6396 1.2455 C 0 0 0 0 0 0 -0.6225 2.2011 2.0051 H 0 0 0 0 0 0 0.2691 3.6526 1.5838 H 0 0 0 0 0 0 5.4140 0.5881 -2.3924 C 0 0 0 0 0 0 4.8829 -0.2431 -2.8596 H 0 0 0 0 0 0 6.4231 0.6100 -2.8133 H 0 0 0 0 0 0 6.2600 -0.9356 -0.4475 C 0 0 0 0 0 0 6.5897 -0.8424 0.5913 H 0 0 0 0 0 0 7.1550 -1.0692 -1.0607 H 0 0 0 0 0 0 -5.0408 -2.3477 -0.3961 C 0 0 0 0 0 0 -5.6970 -0.9645 -0.0300 C 0 0 0 0 0 0 -6.4332 -1.1187 0.7665 H 0 0 0 0 0 0 1.3290 1.7769 1.1393 C 0 0 0 0 0 0 1.4787 1.2779 2.1018 H 0 0 0 0 0 0 -0.7569 2.7055 -0.0884 C 0 0 0 0 0 0 -1.6449 3.3279 0.0621 H 0 0 0 0 0 0 3.9874 -1.9780 0.1396 C 0 0 0 0 0 0 3.3268 -2.8132 -0.1093 H 0 0 0 0 0 0 -4.6411 0.0534 0.5066 C 0 0 0 0 0 0 -5.0914 1.0488 0.5640 H 0 0 0 0 0 0 -0.1375 0.1596 -0.2537 C 0 0 0 0 0 0 -0.4436 -0.3968 0.6383 H 0 0 0 0 0 0 5.5128 0.3714 -0.8510 C 0 0 0 0 0 0 6.1086 1.2033 -0.4624 H 0 0 0 0 0 0 1.2966 0.6926 0.0104 C 0 0 0 0 0 0 1.6329 1.1454 -0.9300 H 0 0 0 0 0 0 -1.2021 1.2774 -0.5443 C 0 0 0 0 0 0 -1.3960 1.3298 -1.6217 H 0 0 0 0 0 0 -3.7954 -2.1067 -1.3023 C 0 0 0 0 0 0 -3.2699 -3.0493 -1.4718 H 0 0 0 0 0 0 -4.1051 -1.7342 -2.2834 H 0 0 0 0 0 0 3.3314 -0.6568 -0.3515 C 0 0 0 0 0 0 3.0574 -0.7760 -1.4054 H 0 0 0 0 0 0 -3.4091 0.1320 -0.4438 C 0 0 0 0 0 0 -3.7232 0.5910 -1.3887 H 0 0 0 0 0 0 -7.8321 -0.5513 -1.3174 C 0 0 0 0 0 0 -8.0984 -1.6090 -1.3071 H 0 0 0 0 0 0 -8.3363 -0.0461 -0.4914 H 0 0 0 0 0 0 -8.1819 -0.1164 -2.2541 H 0 0 0 0 0 0 2.4947 2.6522 0.9394 N 0 0 0 0 0 0 2.3001 3.2103 0.1058 H 0 0 0 0 0 0 3.2629 2.0308 0.6934 H 0 0 0 0 0 0 0.0529 3.3813 -1.1197 N 0 0 0 0 0 0 -0.5314 3.4812 -1.9527 H 0 0 0 0 0 0 0.2423 4.3275 -0.7809 H 0 0 0 0 0 0 4.1637 -1.9817 1.6030 N 0 0 0 0 0 0 3.2340 -1.8646 2.0121 H 0 0 0 0 0 0 4.6892 -1.1370 1.8392 H 0 0 0 0 0 0 -6.3684 -0.3583 -1.2231 N 0 0 0 0 0 0 -6.2275 0.6543 -1.1870 H 0 0 0 0 0 0 -4.2406 -0.2800 1.8412 O 0 0 0 0 0 0 -5.0437 -0.1856 2.3946 H 0 0 0 0 0 0 -0.0965 -0.7660 -1.3439 O 0 0 0 0 0 0 -1.0028 -1.1252 -1.3470 H 0 0 0 0 0 0 -5.9683 -3.1613 -1.1207 O 0 0 0 0 0 0 -6.2276 -2.6297 -1.9033 H 0 0 0 0 0 0 2.1287 -0.4269 0.4088 O 0 0 0 0 0 0 -2.8666 -1.1844 -0.6963 O 0 0 0 0 0 0 4.2339 0.4626 -0.1775 O 0 0 0 0 0 0 -2.4308 0.9968 0.1715 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 21 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 9 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 12 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 66 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 60 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 51 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 54 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 57 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 62 1 0 0 0 32 33 1 0 0 0 32 36 1 0 0 0 32 38 1 0 0 0 32 64 1 0 0 0 34 35 1 0 0 0 34 70 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 69 1 0 0 0 43 44 1 0 0 0 43 68 1 0 0 0 43 70 1 0 0 0 45 46 1 0 0 0 45 69 1 0 0 0 45 71 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 47 60 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 66 67 1 0 0 0 M END $$$$ Molecule-006-Lucifer_Yellow_CH Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 42 44 0 0 0 0 0 0 0 0999 V2000 -0.7039 -0.0770 -0.3764 C 0 0 0 0 0 0 -2.0288 0.3966 -0.1434 C 0 0 0 0 0 0 -3.0796 -0.5380 -0.0503 C 0 0 0 0 0 0 -4.0391 -0.2263 0.1174 H 0 0 0 0 0 0 -1.5344 -2.3787 -0.4097 C 0 0 0 0 0 0 -1.3706 -3.3850 -0.4982 H 0 0 0 0 0 0 0.1128 2.2206 -0.2856 C 0 0 0 0 0 0 0.8847 2.8910 -0.3240 H 0 0 0 0 0 0 0.3737 0.8434 -0.4633 C 0 0 0 0 0 0 -0.4554 -1.4702 -0.5181 C 0 0 0 0 0 0 -2.2745 1.7830 0.0019 C 0 0 0 0 0 0 -2.8389 -1.9127 -0.1663 C 0 0 0 0 0 0 -1.1935 2.6864 -0.0372 C 0 0 0 0 0 0 1.6769 0.3442 -0.7065 C 0 0 0 0 0 0 0.8727 -1.8999 -0.7510 C 0 0 0 0 0 0 4.6811 -1.3999 0.8252 C 0 0 0 0 0 0 5.1312 -0.1608 0.5381 N 0 0 0 0 0 0 4.6366 0.3337 -0.1349 H 0 0 0 0 0 0 3.6891 -1.9656 0.1137 N 0 0 0 0 0 0 3.3432 -2.8184 0.4214 H 0 0 0 0 0 0 -3.5267 2.2603 0.1818 N 0 0 0 0 0 0 -4.2754 1.6642 0.3277 H 0 0 0 0 0 0 -3.6940 3.2120 0.1441 H 0 0 0 0 0 0 1.9009 -0.9999 -0.8253 N 0 0 0 0 0 0 6.1898 0.4227 1.1549 N 0 0 0 0 0 0 6.5787 -0.2456 1.8267 H 0 0 0 0 0 0 6.9102 0.5824 0.4458 H 0 0 0 0 0 0 3.1851 -1.4242 -1.0232 N 0 0 0 0 0 0 3.1997 -2.1376 -1.7638 H 0 0 0 0 0 0 -3.8124 -4.5819 -0.3015 O 0 0 0 0 0 0 -4.6890 -5.0152 -0.2435 H 0 0 0 0 0 0 -2.7616 4.9370 -0.6451 O 0 0 0 0 0 0 -2.4866 5.8599 -0.8185 H 0 0 0 0 0 0 2.6423 1.1416 -0.8053 O 0 0 0 0 0 0 1.1198 -3.1221 -0.8914 O 0 0 0 0 0 0 5.1623 -2.0680 1.7674 O 0 0 0 0 0 0 -5.3852 -2.5460 -0.9133 O 0 0 0 0 0 0 -4.6791 -2.8998 1.5496 O 0 0 0 0 0 0 -0.2324 5.2933 -0.0507 O 0 0 0 0 0 0 -1.8892 4.5507 1.8116 O 0 0 0 0 0 0 -4.1914 -2.9768 0.0412 S 0 0 0 0 0 0 -1.4790 4.3696 0.2885 S 0 0 0 0 0 0 1 2 1 0 0 0 1 9 2 0 0 0 1 10 1 0 0 0 2 3 1 0 0 0 2 11 2 0 0 0 3 4 1 0 0 0 3 12 2 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 24 1 0 0 0 14 34 2 0 0 0 15 24 1 0 0 0 15 35 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 36 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 41 1 0 0 0 32 33 1 0 0 0 32 42 1 0 0 0 37 41 2 0 0 0 38 41 2 0 0 0 39 42 2 0 0 0 40 42 2 0 0 0 M END $$$$ Molecule-007-Meropenem Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 51 53 0 0 0 0 0 0 0 0999 V2000 -0.3010 3.2354 -0.3636 C 0 0 0 0 0 0 -0.7731 1.9192 -0.4672 C 0 0 0 0 0 0 -1.3860 4.7200 1.3251 C 0 0 0 0 0 0 4.2881 1.6900 -1.9264 C 0 0 0 0 0 0 0.4571 3.9955 -1.2716 C 0 0 0 0 0 0 -3.2011 1.6068 0.1955 C 0 0 0 0 0 0 -3.3764 0.8118 -0.5320 H 0 0 0 0 0 0 -3.8494 1.4320 1.0561 H 0 0 0 0 0 0 -3.4706 2.5616 -0.2612 H 0 0 0 0 0 0 -2.6854 5.5280 4.1943 C 0 0 0 0 0 0 -2.5882 5.6756 5.2715 H 0 0 0 0 0 0 -2.2363 6.3831 3.6856 H 0 0 0 0 0 0 -3.7478 5.4870 3.9464 H 0 0 0 0 0 0 2.9448 -0.3927 -2.5251 C 0 0 0 0 0 0 3.7190 -1.1342 -2.7395 H 0 0 0 0 0 0 2.6749 0.1258 -3.4506 H 0 0 0 0 0 0 1.6922 -1.0358 -1.9139 C 0 0 0 0 0 0 1.0095 -1.3905 -2.6907 H 0 0 0 0 0 0 1.9838 -1.8903 -1.2952 H 0 0 0 0 0 0 -1.7173 1.6029 0.6432 C 0 0 0 0 0 0 -1.4778 0.6175 1.0534 H 0 0 0 0 0 0 -2.1675 3.9004 2.2634 C 0 0 0 0 0 0 -3.2219 3.8650 1.9763 H 0 0 0 0 0 0 3.3889 0.5999 -1.4309 C 0 0 0 0 0 0 3.8624 0.0286 -0.6310 H 0 0 0 0 0 0 -1.3453 2.6805 1.7015 C 0 0 0 0 0 0 -0.5456 2.3393 2.3723 H 0 0 0 0 0 0 -1.9809 4.2163 3.7756 C 0 0 0 0 0 0 -2.4248 3.3939 4.3443 H 0 0 0 0 0 0 1.0890 0.0779 -1.0242 C 0 0 0 0 0 0 0.8509 -0.3308 -0.0381 H 0 0 0 0 0 0 6.3737 3.0157 -2.0558 C 0 0 0 0 0 0 7.2799 2.6137 -2.5149 H 0 0 0 0 0 0 5.8643 3.6073 -2.8186 H 0 0 0 0 0 0 6.6629 3.7026 -1.2571 H 0 0 0 0 0 0 6.2174 1.1207 -0.4923 C 0 0 0 0 0 0 7.2452 1.4280 -0.2790 H 0 0 0 0 0 0 5.6630 1.1889 0.4463 H 0 0 0 0 0 0 6.2573 0.0776 -0.8137 H 0 0 0 0 0 0 2.1245 1.1233 -0.8796 N 0 0 0 0 0 0 1.8383 1.8872 -1.4891 H 0 0 0 0 0 0 -0.8462 3.6276 0.7939 N 0 0 0 0 0 0 5.5791 1.9318 -1.5072 N 0 0 0 0 0 0 0.9070 3.4875 -2.4395 O 0 0 0 0 0 0 1.4472 4.0516 -3.0317 H 0 0 0 0 0 0 -0.5993 4.2960 4.1318 O 0 0 0 0 0 0 -0.5851 4.4645 5.0992 H 0 0 0 0 0 0 -1.4331 5.9237 0.9896 O 0 0 0 0 0 0 3.7802 2.4215 -2.8122 O 0 0 0 0 0 0 0.7683 5.1816 -1.0274 O 0 0 0 0 0 0 -0.4174 0.7879 -1.7451 S 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 42 1 0 0 0 2 20 1 0 0 0 2 51 1 0 0 0 3 22 1 0 0 0 3 42 1 0 0 0 3 48 2 0 0 0 4 24 1 0 0 0 4 43 1 0 0 0 4 49 2 0 0 0 5 44 1 0 0 0 5 50 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 30 31 1 0 0 0 30 40 1 0 0 0 30 51 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 43 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 36 43 1 0 0 0 40 41 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M END $$$$ Molecule-008-Mezlocillin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 61 64 0 0 0 0 0 0 0 0999 V2000 5.4267 -2.2356 1.6509 C 0 0 0 0 0 0 6.2921 -2.2437 2.1953 H 0 0 0 0 0 0 5.4068 -1.6627 0.3684 C 0 0 0 0 0 0 6.2622 -1.2601 -0.0221 H 0 0 0 0 0 0 4.2553 -2.7985 2.1838 C 0 0 0 0 0 0 4.2692 -3.2157 3.1175 H 0 0 0 0 0 0 4.2136 -1.6505 -0.3770 C 0 0 0 0 0 0 4.2236 -1.2190 -1.3054 H 0 0 0 0 0 0 3.0638 -2.7885 1.4352 C 0 0 0 0 0 0 2.2337 -3.2072 1.8574 H 0 0 0 0 0 0 3.0167 -2.2127 0.1379 C 0 0 0 0 0 0 0.5814 -2.8799 -0.1809 C 0 0 0 0 0 0 -2.1311 -1.9174 2.1434 C 0 0 0 0 0 0 -4.8258 -0.3578 1.9508 C 0 0 0 0 0 0 1.3683 0.3003 -0.3291 C 0 0 0 0 0 0 1.2320 2.7166 -0.2212 C 0 0 0 0 0 0 -5.0431 -0.6428 -1.4386 C 0 0 0 0 0 0 -4.6939 -0.3638 -2.4353 H 0 0 0 0 0 0 -5.6302 -1.5594 -1.5303 H 0 0 0 0 0 0 -5.6993 0.1487 -1.0710 H 0 0 0 0 0 0 -2.9428 0.4331 -0.4517 C 0 0 0 0 0 0 -2.4991 0.6070 -1.4350 H 0 0 0 0 0 0 -3.5201 1.3217 -0.1981 H 0 0 0 0 0 0 -2.1309 0.3370 0.2715 H 0 0 0 0 0 0 -3.8432 -0.8459 -0.4677 C 0 0 0 0 0 0 1.7753 -2.1592 -0.7096 C 0 0 0 0 0 0 2.0455 -2.6847 -1.6327 H 0 0 0 0 0 0 -1.3168 -2.8747 1.3921 C 0 0 0 0 0 0 -1.0970 -3.7642 1.9878 H 0 0 0 0 0 0 -4.3163 -1.3288 0.9510 C 0 0 0 0 0 0 -5.1257 -2.0562 0.8318 H 0 0 0 0 0 0 1.0683 1.7813 -2.2861 C 0 0 0 0 0 0 0.1474 1.3234 -2.6604 H 0 0 0 0 0 0 1.9241 1.3903 -2.8453 H 0 0 0 0 0 0 1.0034 3.3181 -2.4103 C 0 0 0 0 0 0 1.8232 3.6983 -3.0272 H 0 0 0 0 0 0 0.0459 3.6423 -2.8295 H 0 0 0 0 0 0 -2.5854 -3.0244 0.4861 C 0 0 0 0 0 0 -3.0830 -3.9972 0.5442 H 0 0 0 0 0 0 2.7264 5.7681 0.2564 C 0 0 0 0 0 0 2.8084 5.1923 1.1776 H 0 0 0 0 0 0 3.5655 5.5298 -0.3970 H 0 0 0 0 0 0 2.7432 6.8316 0.4943 H 0 0 0 0 0 0 -0.1614 -2.2977 0.7851 N 0 0 0 0 0 0 0.1315 -1.4236 1.0793 H 0 0 0 0 0 0 1.4509 -0.8075 -1.1154 N 0 0 0 0 0 0 1.2935 -0.6718 -2.0605 H 0 0 0 0 0 0 -3.1723 -2.0700 1.3234 N 0 0 0 0 0 0 1.2204 1.5386 -0.8846 N 0 0 0 0 0 0 1.1367 3.7487 -1.0672 N 0 0 0 0 0 0 -5.1427 0.9228 1.6707 O 0 0 0 0 0 0 -5.5387 1.4600 2.3894 H 0 0 0 0 0 0 0.2738 -4.0099 -0.6299 O 0 0 0 0 0 0 -1.8738 -1.1190 3.0713 O 0 0 0 0 0 0 -5.0684 -0.7371 3.1178 O 0 0 0 0 0 0 1.4636 0.1692 0.9145 O 0 0 0 0 0 0 1.3480 2.8669 1.0159 O 0 0 0 0 0 0 1.0484 6.2784 -1.8760 O 0 0 0 0 0 0 -0.0554 5.6649 0.3691 O 0 0 0 0 0 0 1.1821 5.3681 -0.5810 S 0 0 0 0 0 0 -2.7857 -2.1965 -1.1129 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 12 26 1 0 0 0 12 44 1 0 0 0 12 53 2 0 0 0 13 28 1 0 0 0 13 48 1 0 0 0 13 54 2 0 0 0 14 30 1 0 0 0 14 51 1 0 0 0 14 55 2 0 0 0 15 46 1 0 0 0 15 49 1 0 0 0 15 56 2 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 57 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 25 30 1 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 29 1 0 0 0 28 38 1 0 0 0 28 44 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 49 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 50 1 0 0 0 38 39 1 0 0 0 38 48 1 0 0 0 38 61 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 40 60 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 50 60 1 0 0 0 51 52 1 0 0 0 58 60 2 0 0 0 59 60 2 0 0 0 M END $$$$ Molecule-009-Netilmicin Cerius2 10300711153D 1 1.00000 74 76 0 0 0 0 0 0 0 0999 V2000 3.2416 -6.2474 5.8824 C 0 0 0 0 0 0 3.8537 -5.7321 7.2184 C 0 0 0 0 0 0 4.8802 -4.6812 7.0227 C 0 0 0 0 0 0 4.9319 -3.9284 5.8357 C 0 0 0 0 0 0 2.8848 -5.0472 4.9560 C 0 0 0 0 0 0 3.9969 -4.1399 4.8675 O 0 0 0 0 0 0 4.3100 -5.7070 1.4921 N 0 0 0 0 0 0 2.4399 -5.5334 3.6687 O 0 0 0 0 0 0 2.3203 -4.6362 2.5282 C 0 0 0 0 0 0 3.6805 -4.4150 1.7995 C 0 0 0 0 0 0 3.4978 -3.6036 0.4886 C 0 0 0 0 0 0 1.5916 -3.2841 2.8040 C 0 0 0 0 0 0 1.4880 -2.3736 1.5389 C 0 0 0 0 0 0 2.8320 -2.2200 0.7485 C 0 0 0 0 0 0 2.5525 -1.5082 -0.5303 N 0 0 0 0 0 0 0.7639 -1.1501 1.8353 O 0 0 0 0 0 0 4.1888 -7.1703 5.2289 N 0 0 0 0 0 0 5.9646 -2.9017 5.5981 C 0 0 0 0 0 0 7.3032 -3.4992 5.5209 N 0 0 0 0 0 0 3.7001 -0.8665 -1.2111 C 0 0 0 0 0 0 3.2055 -0.1109 -2.4591 C 0 0 0 0 0 0 0.2770 -3.5555 3.3024 O 0 0 0 0 0 0 2.3327 -6.8156 6.0987 H 0 0 0 0 0 0 3.0621 -5.3166 7.8467 H 0 0 0 0 0 0 4.2984 -6.5716 7.7596 H 0 0 0 0 0 0 5.5512 -4.4976 7.7728 H 0 0 0 0 0 0 2.0582 -4.5034 5.4215 H 0 0 0 0 0 0 4.4802 -3.4547 0.0337 H 0 0 0 0 0 0 2.8883 -4.1770 -0.2164 H 0 0 0 0 0 0 2.1381 -2.7522 3.5758 H 0 0 0 0 0 0 5.7669 -2.3900 4.6538 H 0 0 0 0 0 0 5.9396 -2.1599 6.3989 H 0 0 0 0 0 0 4.1865 -0.1555 -0.5379 H 0 0 0 0 0 0 4.4316 -1.6157 -1.5210 H 0 0 0 0 0 0 4.0476 0.3699 -2.9602 H 0 0 0 0 0 0 2.7313 -0.8039 -3.1570 H 0 0 0 0 0 0 2.4826 0.6561 -2.1736 H 0 0 0 0 0 0 5.2497 -5.5028 1.1463 H 0 0 0 0 0 0 4.4232 -6.1918 2.3854 H 0 0 0 0 0 0 2.1321 -2.1773 -1.1809 H 0 0 0 0 0 0 3.7719 -7.4439 4.3359 H 0 0 0 0 0 0 5.0321 -6.6354 5.0090 H 0 0 0 0 0 0 7.9594 -2.7387 5.3309 H 0 0 0 0 0 0 7.5311 -3.8650 6.4482 H 0 0 0 0 0 0 0.4038 -4.2233 4.0081 H 0 0 0 0 0 0 1.6848 -5.1901 1.8304 H 0 0 0 0 0 0 4.3657 -3.8642 2.4466 H 0 0 0 0 0 0 0.8088 -2.9052 0.8649 H 0 0 0 0 0 0 3.5213 -1.6268 1.3534 H 0 0 0 0 0 0 1.4019 0.1103 2.1716 C 0 0 0 0 0 0 0.3644 1.1113 2.1070 O 0 0 0 0 0 0 2.1217 0.3828 1.3978 H 0 0 0 0 0 0 2.0920 0.2361 3.5627 C 0 0 0 0 0 0 -0.6832 0.9642 3.0953 C 0 0 0 0 0 0 1.0588 -0.0197 4.7029 C 0 0 0 0 0 0 -0.1466 0.9792 4.5643 C 0 0 0 0 0 0 3.2590 -0.5808 3.6607 O 0 0 0 0 0 0 2.4500 1.2666 3.6536 H 0 0 0 0 0 0 -1.3777 1.7951 2.9570 H 0 0 0 0 0 0 -1.2409 0.0434 2.8994 H 0 0 0 0 0 0 0.6571 -1.0310 4.5821 H 0 0 0 0 0 0 1.7303 0.1098 6.0322 N 0 0 0 0 0 0 0.2877 2.3144 4.8549 O 0 0 0 0 0 0 -1.2998 0.6470 5.5558 C 0 0 0 0 0 0 3.6502 -0.3533 4.5318 H 0 0 0 0 0 0 1.0676 0.5408 6.6790 H 0 0 0 0 0 0 2.1508 -1.1549 6.6742 C 0 0 0 0 0 0 0.6869 2.2657 5.7488 H 0 0 0 0 0 0 -0.9630 0.7316 6.5897 H 0 0 0 0 0 0 -2.1309 1.3416 5.4174 H 0 0 0 0 0 0 -1.6685 -0.3685 5.3956 H 0 0 0 0 0 0 2.8347 -1.7144 6.0369 H 0 0 0 0 0 0 1.2822 -1.7756 6.9025 H 0 0 0 0 0 0 2.6633 -0.9200 7.6073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 18 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 27 1 0 0 0 6 4 1 0 0 0 7 10 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 22 1 0 0 0 12 30 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 45 1 0 0 0 46 9 1 0 0 0 47 10 1 0 0 0 48 13 1 0 0 0 49 14 1 0 0 0 50 16 1 0 0 0 51 50 1 0 0 0 52 50 1 0 0 0 53 50 1 0 0 0 53 57 1 0 0 0 53 58 1 0 0 0 54 51 1 0 0 0 54 59 1 0 0 0 54 60 1 0 0 0 55 53 1 0 0 0 55 61 1 0 0 0 55 62 1 0 0 0 56 54 1 0 0 0 56 55 1 0 0 0 56 63 1 0 0 0 56 64 1 0 0 0 57 65 1 0 0 0 62 66 1 0 0 0 62 67 1 0 0 0 63 68 1 0 0 0 64 69 1 0 0 0 64 70 1 0 0 0 64 71 1 0 0 0 67 72 1 0 0 0 67 73 1 0 0 0 67 74 1 0 0 0 M END $$$$ Molecule-010-Pentamidine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 49 50 0 0 0 0 0 0 0 0999 V2000 -5.9979 -1.7386 0.0300 C 0 0 0 0 0 0 -6.0189 -2.7335 0.2630 H 0 0 0 0 0 0 -7.0621 0.3263 -0.6615 C 0 0 0 0 0 0 -7.8800 0.8718 -0.9450 H 0 0 0 0 0 0 6.7352 0.3716 0.7190 C 0 0 0 0 0 0 7.4311 0.6017 1.4330 H 0 0 0 0 0 0 6.0199 -0.8135 -1.2705 C 0 0 0 0 0 0 6.1767 -1.4660 -2.0412 H 0 0 0 0 0 0 -4.7584 -1.0749 0.1048 C 0 0 0 0 0 0 -3.9287 -1.5999 0.3858 H 0 0 0 0 0 0 -5.8233 0.9896 -0.5868 C 0 0 0 0 0 0 -5.7686 1.9854 -0.8136 H 0 0 0 0 0 0 5.4758 0.9952 0.8023 C 0 0 0 0 0 0 5.2948 1.6513 1.5635 H 0 0 0 0 0 0 4.7607 -0.1902 -1.1870 C 0 0 0 0 0 0 4.0452 -0.4007 -1.8870 H 0 0 0 0 0 0 -7.1801 -1.0544 -0.3550 C 0 0 0 0 0 0 7.0385 -0.5477 -0.3191 C 0 0 0 0 0 0 -4.6608 0.2979 -0.2039 C 0 0 0 0 0 0 4.4754 0.7185 -0.1527 C 0 0 0 0 0 0 -8.4308 -1.7157 -0.4325 C 0 0 0 0 0 0 8.3085 -1.1712 -0.3967 C 0 0 0 0 0 0 0.2535 1.3781 0.4726 C 0 0 0 0 0 0 0.2685 0.9831 1.4924 H 0 0 0 0 0 0 0.5974 0.5899 -0.2031 H 0 0 0 0 0 0 -1.2040 1.7617 0.1002 C 0 0 0 0 0 0 -1.5528 2.5515 0.7713 H 0 0 0 0 0 0 -1.2257 2.1506 -0.9217 H 0 0 0 0 0 0 1.2280 2.5841 0.3834 C 0 0 0 0 0 0 1.2302 2.9753 -0.6378 H 0 0 0 0 0 0 0.8758 3.3783 1.0475 H 0 0 0 0 0 0 -2.1828 0.5689 0.1946 C 0 0 0 0 0 0 -1.8687 -0.2216 -0.4921 H 0 0 0 0 0 0 -2.1892 0.1772 1.2153 H 0 0 0 0 0 0 2.6808 2.2299 0.7788 C 0 0 0 0 0 0 3.2844 3.1412 0.7599 H 0 0 0 0 0 0 2.6971 1.8205 1.7923 H 0 0 0 0 0 0 -9.5577 -1.0817 -0.7951 N 0 0 0 0 0 0 -10.3953 -1.5669 -0.8369 H 0 0 0 0 0 0 9.2810 -0.9401 0.5002 N 0 0 0 0 0 0 10.1376 -1.3860 0.4135 H 0 0 0 0 0 0 -8.6063 -3.0194 -0.1550 N 0 0 0 0 0 0 -7.8594 -3.5720 0.1169 H 0 0 0 0 0 0 -9.4892 -3.4141 -0.2269 H 0 0 0 0 0 0 8.6558 -2.0406 -1.3614 N 0 0 0 0 0 0 8.0308 -2.2793 -2.0610 H 0 0 0 0 0 0 9.5414 -2.4346 -1.3601 H 0 0 0 0 0 0 -3.5010 1.0120 -0.1559 O 0 0 0 0 0 0 3.2332 1.2791 -0.1428 O 0 0 0 0 0 0 1 2 1 0 0 0 1 9 1 0 0 0 1 17 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 18 2 0 0 0 9 10 1 0 0 0 9 19 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 21 1 0 0 0 18 22 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 38 2 0 0 0 21 42 1 0 0 0 22 40 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 48 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 49 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M END $$$$ Molecule-011-Raffinose Cerius2 10300711153D 1 1.00000 66 68 0 0 0 0 0 0 0 0999 V2000 -4.3864 -8.9910 3.2688 O 0 0 0 0 0 0 -4.0485 -7.7816 2.5929 C 0 0 0 0 0 0 -2.8290 -7.9766 1.6588 C 0 0 0 0 0 0 -2.6245 -6.7927 0.8628 O 0 0 0 0 0 0 -1.3612 -6.2065 1.2198 C 0 0 0 0 0 0 -1.9501 -4.0168 2.4222 C 0 0 0 0 0 0 -0.9908 -3.2372 1.6817 O 0 0 0 0 0 0 -1.1156 -1.8029 1.7760 C 0 0 0 0 0 0 0.5823 0.5907 4.1331 C 0 0 0 0 0 0 1.9008 0.0005 4.0180 O 0 0 0 0 0 0 2.8931 0.4263 4.9842 C 0 0 0 0 0 0 3.0175 1.9834 4.9951 C 0 0 0 0 0 0 3.9261 2.4298 6.0063 O 0 0 0 0 0 0 1.6325 2.6841 5.1205 C 0 0 0 0 0 0 0.6503 2.1414 4.0456 C 0 0 0 0 0 0 -2.5610 -1.2995 1.4566 C 0 0 0 0 0 0 -3.6651 -2.1523 2.1560 C 0 0 0 0 0 0 -3.4148 -3.6825 2.0127 C 0 0 0 0 0 0 -3.7225 -4.0860 0.6786 O 0 0 0 0 0 0 -0.4889 -7.4155 1.6521 C 0 0 0 0 0 0 -1.5030 -8.2912 2.4020 C 0 0 0 0 0 0 -1.1615 -9.6823 2.4012 O 0 0 0 0 0 0 2.7064 -0.2332 6.3820 C 0 0 0 0 0 0 1.0681 2.5834 2.7464 O 0 0 0 0 0 0 3.4497 2.2788 4.0334 H 0 0 0 0 0 0 1.0814 2.5188 6.4313 O 0 0 0 0 0 0 1.7705 3.7569 4.9619 H 0 0 0 0 0 0 -3.7551 -1.8052 3.5423 O 0 0 0 0 0 0 -3.5701 -9.2883 3.7270 H 0 0 0 0 0 0 -4.9121 -7.4720 2.0006 H 0 0 0 0 0 0 -3.8443 -7.0004 3.3283 H 0 0 0 0 0 0 3.9705 3.4064 5.9188 H 0 0 0 0 0 0 -4.6360 -1.9180 1.7090 H 0 0 0 0 0 0 -4.0936 -4.2194 2.6804 H 0 0 0 0 0 0 -3.4570 -5.0212 0.6511 H 0 0 0 0 0 0 -1.1237 -9.9604 1.4601 H 0 0 0 0 0 0 0.2564 3.0509 6.4442 H 0 0 0 0 0 0 -4.0671 -0.8750 3.5641 H 0 0 0 0 0 0 -1.5490 -7.9555 3.4432 H 0 0 0 0 0 0 -3.0601 -8.7905 0.9647 H 0 0 0 0 0 0 -1.5692 -5.4066 2.4180 O 0 0 0 0 0 0 0.6353 -7.0374 2.4570 O 0 0 0 0 0 0 -0.1237 -7.9663 0.7802 H 0 0 0 0 0 0 -0.7278 -5.4912 -0.0143 C 0 0 0 0 0 0 -0.5953 -6.3572 -1.1425 O 0 0 0 0 0 0 1.0638 -7.8786 2.7199 H 0 0 0 0 0 0 0.2601 -5.1078 0.2488 H 0 0 0 0 0 0 -1.3498 -4.6547 -0.3311 H 0 0 0 0 0 0 -1.5164 -6.6087 -1.3719 H 0 0 0 0 0 0 0.1232 0.3174 5.0899 H 0 0 0 0 0 0 -0.4563 -1.4076 0.9973 H 0 0 0 0 0 0 -0.5104 -1.3201 3.1190 C 0 0 0 0 0 0 -0.2477 0.0943 3.0628 O 0 0 0 0 0 0 0.4161 -1.8817 3.2789 H 0 0 0 0 0 0 -1.1856 -1.5349 3.9487 H 0 0 0 0 0 0 -1.8564 -3.7630 3.4815 H 0 0 0 0 0 0 -2.7543 -1.3197 0.0371 O 0 0 0 0 0 0 -3.6564 -0.9682 -0.1237 H 0 0 0 0 0 0 -2.6560 -0.2558 1.7705 H 0 0 0 0 0 0 -0.3515 2.5407 4.2246 H 0 0 0 0 0 0 3.8453 0.0414 4.6082 H 0 0 0 0 0 0 0.9837 3.5611 2.7508 H 0 0 0 0 0 0 2.7945 -1.6560 6.2994 O 0 0 0 0 0 0 3.4904 0.1097 7.0607 H 0 0 0 0 0 0 1.7423 0.0298 6.8150 H 0 0 0 0 0 0 2.7671 -1.9696 7.2299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 61 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 9 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 6 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 3 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 23 11 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 23 65 1 0 0 0 24 15 1 0 0 0 24 62 1 0 0 0 25 12 1 0 0 0 26 14 1 0 0 0 26 37 1 0 0 0 27 14 1 0 0 0 28 17 1 0 0 0 28 38 1 0 0 0 39 21 1 0 0 0 40 3 1 0 0 0 41 5 1 0 0 0 42 20 1 0 0 0 42 46 1 0 0 0 43 20 1 0 0 0 44 5 1 0 0 0 44 47 1 0 0 0 44 48 1 0 0 0 45 44 1 0 0 0 45 49 1 0 0 0 50 9 1 0 0 0 51 8 1 0 0 0 52 8 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 53 52 1 0 0 0 56 6 1 0 0 0 57 16 1 0 0 0 57 58 1 0 0 0 59 16 1 0 0 0 60 15 1 0 0 0 63 66 1 0 0 0 M END $$$$ Molecule-012-Streptozocin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 33 0 0 0 0 0 0 0 0999 V2000 1.5281 -3.1185 -1.2257 C 0 0 0 0 0 0 0.0673 -1.4032 -0.1541 C 0 0 0 0 0 0 0.9467 -0.7674 -0.0011 H 0 0 0 0 0 0 -0.7740 -1.3426 1.1530 C 0 0 0 0 0 0 -1.6070 -2.0489 1.0785 H 0 0 0 0 0 0 -1.3457 0.0814 1.4051 C 0 0 0 0 0 0 -0.5172 0.7496 1.6595 H 0 0 0 0 0 0 -2.0741 0.6330 0.1385 C 0 0 0 0 0 0 -3.0074 0.0804 -0.0088 H 0 0 0 0 0 0 -2.4402 2.1370 0.2530 C 0 0 0 0 0 0 -1.5335 2.7302 0.3933 H 0 0 0 0 0 0 -2.9166 2.4594 -0.6762 H 0 0 0 0 0 0 -0.7531 -0.8155 -1.3406 C 0 0 0 0 0 0 -0.0897 -0.7171 -2.2035 H 0 0 0 0 0 0 2.9310 -4.8653 -2.2757 C 0 0 0 0 0 0 2.5437 -5.4978 -3.0776 H 0 0 0 0 0 0 3.4810 -4.0453 -2.7415 H 0 0 0 0 0 0 3.6447 -5.4469 -1.6882 H 0 0 0 0 0 0 0.4991 -2.7501 -0.4196 N 0 0 0 0 0 0 -0.0020 -3.4654 -0.0001 H 0 0 0 0 0 0 1.1123 -5.3348 -0.8173 N 0 0 0 0 0 0 1.8405 -4.4340 -1.4264 N 0 0 0 0 0 0 -3.3407 2.4006 1.3305 O 0 0 0 0 0 0 -3.5219 3.3654 1.2902 H 0 0 0 0 0 0 0.0316 -1.7384 2.2658 O 0 0 0 0 0 0 -0.5601 -1.6554 3.0465 H 0 0 0 0 0 0 -2.2370 0.0252 2.5223 O 0 0 0 0 0 0 -2.6901 0.8916 2.5006 H 0 0 0 0 0 0 -1.8302 -1.6592 -1.7491 O 0 0 0 0 0 0 -2.4511 -1.6843 -0.9951 H 0 0 0 0 0 0 2.1892 -2.2119 -1.7873 O 0 0 0 0 0 0 1.2438 -6.5300 -0.8807 O 0 0 0 0 0 0 -1.2415 0.5066 -1.0387 O 0 0 0 0 0 0 1 19 1 0 0 0 1 22 1 0 0 0 1 31 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 22 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 32 2 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 M END $$$$ Molecule-013-Tobramycin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 69 71 0 0 0 0 0 0 0 0999 V2000 -1.3991 2.3985 -0.8045 C 0 0 0 0 0 0 -1.5761 3.4717 -0.6885 H 0 0 0 0 0 0 -2.1299 2.0218 -1.5269 H 0 0 0 0 0 0 3.4630 1.6535 2.3329 C 0 0 0 0 0 0 2.6793 1.3527 3.0346 H 0 0 0 0 0 0 4.3848 1.7449 2.9148 H 0 0 0 0 0 0 0.0488 2.1719 -1.3407 C 0 0 0 0 0 0 0.6955 2.9279 -0.8894 H 0 0 0 0 0 0 -1.6317 1.6785 0.5505 C 0 0 0 0 0 0 -0.9327 2.1173 1.2701 H 0 0 0 0 0 0 -1.5976 -3.1894 4.1002 C 0 0 0 0 0 0 -1.9934 -3.2051 5.1200 H 0 0 0 0 0 0 3.6664 0.5388 1.2628 C 0 0 0 0 0 0 4.7327 0.4874 1.0248 H 0 0 0 0 0 0 -0.1248 -3.7040 4.1224 C 0 0 0 0 0 0 -0.1190 -4.7806 4.3175 H 0 0 0 0 0 0 -1.6814 -1.7322 3.5613 C 0 0 0 0 0 0 -2.7276 -1.4524 3.4131 H 0 0 0 0 0 0 3.0994 3.0495 1.7416 C 0 0 0 0 0 0 3.5047 3.8362 2.3839 H 0 0 0 0 0 0 -0.4718 -0.2857 -0.7281 C 0 0 0 0 0 0 -1.0959 -0.3598 -1.6244 H 0 0 0 0 0 0 0.6443 0.7554 -1.0230 C 0 0 0 0 0 0 1.1938 0.3882 -1.8983 H 0 0 0 0 0 0 -1.3904 0.1306 0.4774 C 0 0 0 0 0 0 -2.3614 -0.3547 0.3267 H 0 0 0 0 0 0 3.6027 3.2388 0.2723 C 0 0 0 0 0 0 3.0907 4.1133 -0.1400 H 0 0 0 0 0 0 0.6415 -3.4069 2.7889 C 0 0 0 0 0 0 1.7097 -3.4772 3.0150 H 0 0 0 0 0 0 5.1253 3.5341 0.1695 C 0 0 0 0 0 0 5.7011 2.7215 0.6138 H 0 0 0 0 0 0 5.4065 3.6079 -0.8836 H 0 0 0 0 0 0 0.3947 -4.4550 1.6653 C 0 0 0 0 0 0 0.6723 -5.4485 2.0228 H 0 0 0 0 0 0 -0.6534 -4.4838 1.3691 H 0 0 0 0 0 0 2.9237 0.8531 -0.0650 C 0 0 0 0 0 0 3.2178 0.0789 -0.7817 H 0 0 0 0 0 0 -0.9372 -1.6217 2.2012 C 0 0 0 0 0 0 -1.4619 -2.2410 1.4654 H 0 0 0 0 0 0 5.5064 4.7920 0.8300 N 0 0 0 0 0 0 6.5119 4.9156 0.6884 H 0 0 0 0 0 0 5.0430 5.5543 0.3293 H 0 0 0 0 0 0 0.0580 2.4433 -2.7888 N 0 0 0 0 0 0 1.0289 2.3879 -3.1076 H 0 0 0 0 0 0 -0.4541 1.6868 -3.2478 H 0 0 0 0 0 0 -2.9844 1.9707 1.0556 N 0 0 0 0 0 0 -3.0556 2.9841 1.1653 H 0 0 0 0 0 0 -3.6520 1.7003 0.3301 H 0 0 0 0 0 0 -2.4559 -4.0875 3.3056 N 0 0 0 0 0 0 -3.4205 -3.7615 3.4100 H 0 0 0 0 0 0 -2.4161 -5.0130 3.7405 H 0 0 0 0 0 0 3.3013 -0.7943 1.7787 N 0 0 0 0 0 0 3.7475 -0.9054 2.6920 H 0 0 0 0 0 0 2.2908 -0.8264 1.9321 H 0 0 0 0 0 0 1.1823 -4.1777 0.5095 O 0 0 0 0 0 0 0.8411 -3.3346 0.1556 H 0 0 0 0 0 0 0.5748 -3.0956 5.2148 O 0 0 0 0 0 0 0.1105 -3.3886 6.0301 H 0 0 0 0 0 0 -1.1408 -0.8312 4.5321 O 0 0 0 0 0 0 -0.2212 -1.1469 4.6609 H 0 0 0 0 0 0 1.6810 3.2090 1.7665 O 0 0 0 0 0 0 1.3728 2.4457 1.2435 H 0 0 0 0 0 0 0.1104 -1.5778 -0.5574 O 0 0 0 0 0 0 0.5479 -1.5145 0.3180 H 0 0 0 0 0 0 1.4958 0.7924 0.1493 O 0 0 0 0 0 0 0.4376 -2.0468 2.3283 O 0 0 0 0 0 0 3.2972 2.1359 -0.6258 O 0 0 0 0 0 0 -0.8704 -0.2449 1.7801 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 1 9 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 4 19 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 44 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 47 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 17 1 0 0 0 11 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 53 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 58 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 60 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 62 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 21 64 1 0 0 0 23 24 1 0 0 0 23 66 1 0 0 0 25 26 1 0 0 0 25 69 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 27 68 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 67 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 41 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 56 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 37 68 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 39 69 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M END $$$$ Molecule-014-Vancomycin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 176185 0 0 0 0 0 0 0 0999 V2000 6.2292 -0.3958 2.0215 C 0 0 0 0 0 0 5.7296 -0.0268 2.8343 H 0 0 0 0 0 0 -3.1128 2.9017 -0.4780 C 0 0 0 0 0 0 -2.7023 3.1136 -1.3912 H 0 0 0 0 0 0 1.4850 -5.3363 -0.7500 C 0 0 0 0 0 0 1.7370 -5.2335 -1.7364 H 0 0 0 0 0 0 6.2789 -1.5557 -0.1042 C 0 0 0 0 0 0 5.7961 -2.0037 -0.8866 H 0 0 0 0 0 0 9.3696 -4.0382 -2.2813 C 0 0 0 0 0 0 9.6465 -5.0232 -2.2920 H 0 0 0 0 0 0 -3.3492 1.5599 -0.1445 C 0 0 0 0 0 0 -3.1040 0.8237 -0.8108 H 0 0 0 0 0 0 0.2329 -4.8673 -0.3235 C 0 0 0 0 0 0 -0.4002 -4.4260 -0.9948 H 0 0 0 0 0 0 -0.0321 -2.0771 1.4184 C 0 0 0 0 0 0 0.8647 -2.5622 1.3642 H 0 0 0 0 0 0 -1.2791 -0.0423 1.5808 C 0 0 0 0 0 0 -1.3077 0.9687 1.6861 H 0 0 0 0 0 0 7.6220 -0.2024 1.9432 C 0 0 0 0 0 0 8.1064 0.3168 2.6798 H 0 0 0 0 0 0 9.2795 -1.9200 -3.4658 C 0 0 0 0 0 0 9.4766 -1.3643 -4.3010 H 0 0 0 0 0 0 1.9731 -6.0763 1.5172 C 0 0 0 0 0 0 2.6008 -6.5209 2.1917 H 0 0 0 0 0 0 -4.0560 3.5923 1.6505 C 0 0 0 0 0 0 -4.3393 4.3311 2.2991 H 0 0 0 0 0 0 5.5344 -1.1174 1.0193 C 0 0 0 0 0 0 -0.0275 -0.6675 1.4117 C 0 0 0 0 0 0 2.3991 -5.8831 0.1803 C 0 0 0 0 0 0 -3.3756 3.9313 0.4549 C 0 0 0 0 0 0 8.7497 -3.4721 -1.1374 C 0 0 0 0 0 0 8.3736 -2.0904 -1.1975 C 0 0 0 0 0 0 7.6865 -1.4571 -0.1444 C 0 0 0 0 0 0 9.6317 -3.2762 -3.4307 C 0 0 0 0 0 0 8.3590 -0.7490 0.8771 C 0 0 0 0 0 0 8.6506 -1.3261 -2.3601 C 0 0 0 0 0 0 -1.2243 -2.8388 1.5005 C 0 0 0 0 0 0 -2.5061 -0.7540 1.6053 C 0 0 0 0 0 0 -2.4665 -2.1721 1.6249 C 0 0 0 0 0 0 -0.1233 -4.9378 1.0375 C 0 0 0 0 0 0 -3.8315 1.2196 1.1369 C 0 0 0 0 0 0 -4.2844 2.2428 1.9963 C 0 0 0 0 0 0 0.7141 -5.6136 1.9491 C 0 0 0 0 0 0 2.1359 4.8792 -0.8734 C 0 0 0 0 0 0 -0.7439 8.0909 0.9074 C 0 0 0 0 0 0 2.0738 -0.4353 0.0875 C 0 0 0 0 0 0 4.0653 -2.9939 1.3812 C 0 0 0 0 0 0 0.5237 2.3227 0.3429 C 0 0 0 0 0 0 6.2122 -5.2355 -0.0941 C 0 0 0 0 0 0 -1.1963 4.9173 2.1701 C 0 0 0 0 0 0 9.4373 -3.9362 1.1788 C 0 0 0 0 0 0 -0.9975 10.1113 -3.4198 C 0 0 0 0 0 0 -1.7127 10.8645 -3.7586 H 0 0 0 0 0 0 -0.0011 10.4398 -3.7242 H 0 0 0 0 0 0 -1.2221 9.1665 -3.9208 H 0 0 0 0 0 0 -2.5191 9.5788 -1.4502 C 0 0 0 0 0 0 -3.2356 10.2745 -1.8927 H 0 0 0 0 0 0 -2.7731 8.5670 -1.7741 H 0 0 0 0 0 0 -2.6343 9.6447 -0.3694 H 0 0 0 0 0 0 -9.5557 -3.3848 -2.6366 C 0 0 0 0 0 0 -9.5118 -4.1075 -3.4546 H 0 0 0 0 0 0 -10.1373 -3.8234 -1.8220 H 0 0 0 0 0 0 -10.0830 -2.4967 -2.9907 H 0 0 0 0 0 0 -4.6159 -2.4131 -3.4902 C 0 0 0 0 0 0 -3.7216 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C 0 0 0 0 0 0 1.2137 8.2417 0.2799 H 0 0 0 0 0 0 3.8071 -6.1684 -0.2226 C 0 0 0 0 0 0 3.9128 -6.0707 -1.3080 H 0 0 0 0 0 0 -2.8840 5.3207 0.2016 C 0 0 0 0 0 0 -2.3776 5.3497 -0.7684 H 0 0 0 0 0 0 -7.2090 -2.4912 -3.3099 C 0 0 0 0 0 0 -6.9885 -3.3338 -3.9723 H 0 0 0 0 0 0 -7.0924 -3.9586 1.8752 C 0 0 0 0 0 0 -7.8451 -4.1694 1.1143 H 0 0 0 0 0 0 -6.4990 -5.3119 2.3632 C 0 0 0 0 0 0 -7.2452 -5.7905 3.0046 H 0 0 0 0 0 0 -5.8731 -1.8421 -2.7927 C 0 0 0 0 0 0 -5.8844 -0.7656 -2.9995 H 0 0 0 0 0 0 -5.1695 -5.1204 3.1820 C 0 0 0 0 0 0 -5.3317 -5.5656 4.1679 H 0 0 0 0 0 0 -5.9765 -3.0585 1.2735 C 0 0 0 0 0 0 -5.5328 -3.6106 0.4405 H 0 0 0 0 0 0 -3.9081 -5.8342 2.6136 C 0 0 0 0 0 0 -3.7290 -5.5338 1.5797 H 0 0 0 0 0 0 -3.0365 -5.5514 3.2092 H 0 0 0 0 0 0 -6.7504 -1.5096 -0.5419 C 0 0 0 0 0 0 -6.7176 -0.4176 -0.6133 H 0 0 0 0 0 0 -4.8485 -2.8222 2.3297 C 0 0 0 0 0 0 -4.9568 -1.8263 2.7614 H 0 0 0 0 0 0 1.7874 10.8839 0.3492 C 0 0 0 0 0 0 2.6754 10.2663 0.4965 H 0 0 0 0 0 0 1.7220 11.1844 -0.6974 H 0 0 0 0 0 0 1.8873 11.7820 0.9591 H 0 0 0 0 0 0 3.1924 4.3309 -1.4871 N 0 0 0 0 0 0 3.7433 3.6769 -1.0321 H 0 0 0 0 0 0 3.4020 4.5947 -2.3970 H 0 0 0 0 0 0 -0.9283 6.7694 0.6621 N 0 0 0 0 0 0 -0.3394 6.3733 0.0006 H 0 0 0 0 0 0 3.2625 -1.0960 0.0969 N 0 0 0 0 0 0 3.5845 -1.3408 -0.7853 H 0 0 0 0 0 0 1.1818 1.5334 1.2369 N 0 0 0 0 0 0 1.6218 1.9960 1.9676 H 0 0 0 0 0 0 7.1729 -4.4613 0.4735 N 0 0 0 0 0 0 6.8961 -3.9093 1.2226 H 0 0 0 0 0 0 -0.2312 4.0205 1.8470 N 0 0 0 0 0 0 0.0958 3.4892 2.5907 H 0 0 0 0 0 0 4.3866 -3.8269 0.3562 N 0 0 0 0 0 0 4.3893 -3.4440 -0.5330 H 0 0 0 0 0 0 -7.5472 -4.2822 -1.6311 N 0 0 0 0 0 0 -7.5254 -4.9544 -2.4014 H 0 0 0 0 0 0 -6.5769 -4.0775 -1.3902 H 0 0 0 0 0 0 0.5688 10.1639 0.7752 N 0 0 0 0 0 0 -0.2396 10.7673 0.6048 H 0 0 0 0 0 0 10.2246 -3.8564 -4.4986 O 0 0 0 0 0 0 10.4114 -3.3364 -5.3081 H 0 0 0 0 0 0 9.7052 -0.5867 0.8733 O 0 0 0 0 0 0 10.2634 -0.9542 0.1550 H 0 0 0 0 0 0 8.3199 -0.0148 -2.4673 O 0 0 0 0 0 0 7.8686 0.4587 -1.7356 H 0 0 0 0 0 0 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0 46 82 1 0 0 0 46126 1 0 0 0 46163 2 0 0 0 47 80 1 0 0 0 47134 1 0 0 0 47164 2 0 0 0 48 86 1 0 0 0 48128 1 0 0 0 48165 2 0 0 0 49 88 1 0 0 0 49130 1 0 0 0 49166 2 0 0 0 50 90 1 0 0 0 50132 1 0 0 0 50167 2 0 0 0 51 84 1 0 0 0 51147 1 0 0 0 51168 2 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 52 77 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 56 77 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 60 63 1 0 0 0 60 79 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 64104 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 86 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 79 1 0 0 0 71113 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 74 77 1 0 0 0 74 92 1 0 0 0 77 78 1 0 0 0 79 98 1 0 0 0 79136 1 0 0 0 80 81 1 0 0 0 80126 1 0 0 0 82 83 1 0 0 0 82128 1 0 0 0 84 85 1 0 0 0 84130 1 0 0 0 86 87 1 0 0 0 86132 1 0 0 0 88 89 1 0 0 0 88 94 1 0 0 0 88134 1 0 0 0 90 91 1 0 0 0 90 96 1 0 0 0 90124 1 0 0 0 92 93 1 0 0 0 92139 1 0 0 0 94 95 1 0 0 0 94151 1 0 0 0 96 97 1 0 0 0 96153 1 0 0 0 98 99 1 0 0 0 98104 1 0 0 0 98155 1 0 0 0 100101 1 0 0 0 100102 1 0 0 0 100108 1 0 0 0 100157 1 0 0 0 102103 1 0 0 0 102106 1 0 0 0 102159 1 0 0 0 104105 1 0 0 0 104172 1 0 0 0 106107 1 0 0 0 106110 1 0 0 0 106174 1 0 0 0 108109 1 0 0 0 108115 1 0 0 0 108173 1 0 0 0 110111 1 0 0 0 110112 1 0 0 0 110149 1 0 0 0 113114 1 0 0 0 113172 1 0 0 0 113173 1 0 0 0 115116 1 0 0 0 115171 1 0 0 0 115174 1 0 0 0 117118 1 0 0 0 117119 1 0 0 0 117120 1 0 0 0 117139 1 0 0 0 121122 1 0 0 0 121123 1 0 0 0 124125 1 0 0 0 126127 1 0 0 0 128129 1 0 0 0 130131 1 0 0 0 132133 1 0 0 0 134135 1 0 0 0 136137 1 0 0 0 136138 1 0 0 0 139140 1 0 0 0 141142 1 0 0 0 143144 1 0 0 0 145146 1 0 0 0 147148 1 0 0 0 149150 1 0 0 0 151152 1 0 0 0 153154 1 0 0 0 155156 1 0 0 0 157158 1 0 0 0 159160 1 0 0 0 M END $$$$ Molecule-015-Alendronic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 27 26 0 0 0 0 0 0 0 0999 V2000 1.7113 0.5699 -0.5112 C 0 0 0 0 0 0 1.5655 0.8905 -1.5460 H 0 0 0 0 0 0 1.6412 1.4539 0.1260 H 0 0 0 0 0 0 0.5981 -0.4512 -0.1266 C 0 0 0 0 0 0 0.8155 -1.3758 -0.6718 H 0 0 0 0 0 0 0.6994 -0.6769 0.9408 H 0 0 0 0 0 0 3.1492 0.0060 -0.3881 C 0 0 0 0 0 0 3.2616 -0.8846 -1.0104 H 0 0 0 0 0 0 3.8600 0.7563 -0.7421 H 0 0 0 0 0 0 -0.8795 -0.0227 -0.4582 C 0 0 0 0 0 0 3.5013 -0.3326 0.9966 N 0 0 0 0 0 0 2.8463 -1.0482 1.3181 H 0 0 0 0 0 0 3.3397 0.5010 1.5665 H 0 0 0 0 0 0 -0.9479 0.2104 -1.8913 O 0 0 0 0 0 0 -1.8390 0.5730 -2.1107 H 0 0 0 0 0 0 -2.8752 1.6793 0.1989 O 0 0 0 0 0 0 -2.9378 2.5361 0.6669 H 0 0 0 0 0 0 -1.1763 1.1999 1.9387 O 0 0 0 0 0 0 -1.4184 2.0980 2.2407 H 0 0 0 0 0 0 -1.5915 -2.5463 -0.6451 O 0 0 0 0 0 0 -2.2554 -3.1475 -0.2509 H 0 0 0 0 0 0 -3.3905 -1.0075 -0.5116 O 0 0 0 0 0 0 -3.3033 -1.1597 -1.4738 H 0 0 0 0 0 0 -0.7290 2.4915 0.0500 O 0 0 0 0 0 0 -1.9972 -1.5111 1.4052 O 0 0 0 0 0 0 -1.4119 1.2893 0.4289 P 0 0 0 0 0 0 -1.9603 -1.2093 0.0023 P 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 10 14 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 24 26 2 0 0 0 25 27 2 0 0 0 M END $$$$ Molecule-016-Aztreonam Cerius2 10300711153D 1 1.00000 45 46 0 0 0 0 0 0 0 0999 V2000 -3.3845 -0.6265 -1.6606 C 0 0 0 0 0 0 -4.0341 -0.7378 -0.2628 C 0 0 0 0 0 0 -4.2358 0.6021 0.5326 C 0 0 0 0 0 0 -3.7705 0.5809 1.8851 N 0 0 0 0 0 0 -2.4915 0.4133 2.2979 C 0 0 0 0 0 0 -2.4264 0.1560 3.5202 O 0 0 0 0 0 0 -1.3168 0.4886 1.5111 C 0 0 0 0 0 0 -1.3577 1.3651 0.4736 N 0 0 0 0 0 0 -0.4143 1.5636 -0.4110 O 0 0 0 0 0 0 -0.3624 2.5747 -1.4319 C 0 0 0 0 0 0 -1.6926 2.6812 -2.2331 C 0 0 0 0 0 0 -0.0554 3.9290 -0.7239 C 0 0 0 0 0 0 0.7290 2.1412 -2.3515 C 0 0 0 0 0 0 0.6664 0.9394 -2.9695 O 0 0 0 0 0 0 1.7360 2.8419 -2.6022 O 0 0 0 0 0 0 -0.1425 -0.2543 1.8071 C 0 0 0 0 0 0 0.0167 -1.2650 2.7642 C 0 0 0 0 0 0 1.5983 -1.9620 2.8542 S 0 0 0 0 0 0 2.0059 -0.8872 1.5652 C 0 0 0 0 0 0 3.2264 -0.8483 1.0165 N 0 0 0 0 0 0 1.0168 -0.0894 1.1481 N 0 0 0 0 0 0 -5.6607 0.2818 0.4028 C 0 0 0 0 0 0 -6.7099 0.8472 0.7765 O 0 0 0 0 0 0 -5.4499 -0.8358 -0.2759 N 0 0 0 0 0 0 -6.5156 -1.9517 -0.9280 S 0 0 0 0 0 0 -7.4800 -2.6535 0.2594 O 0 0 0 0 0 0 -7.4670 -1.2100 -1.9563 O 0 0 0 0 0 0 -5.6786 -3.0610 -1.6960 O 0 0 0 0 0 0 -2.3244 -0.3982 -1.5530 H 0 0 0 0 0 0 -3.4751 -1.5751 -2.1907 H 0 0 0 0 0 0 -3.8649 0.1534 -2.2544 H 0 0 0 0 0 0 -3.5806 -1.5379 0.3347 H 0 0 0 0 0 0 -3.9921 1.5150 -0.0152 H 0 0 0 0 0 0 -4.4440 0.6199 2.5836 H 0 0 0 0 0 0 -1.9242 1.7397 -2.7309 H 0 0 0 0 0 0 -2.5213 2.9306 -1.5687 H 0 0 0 0 0 0 -1.6205 3.4595 -2.9966 H 0 0 0 0 0 0 0.8692 3.8548 -0.1470 H 0 0 0 0 0 0 0.0544 4.7342 -1.4537 H 0 0 0 0 0 0 -0.8609 4.1949 -0.0364 H 0 0 0 0 0 0 1.3898 0.6640 -3.5664 H 0 0 0 0 0 0 -0.7280 -1.6064 3.3704 H 0 0 0 0 0 0 3.9247 -1.4377 1.3408 H 0 0 0 0 0 0 3.4104 -0.2283 0.2940 H 0 0 0 0 0 0 -8.3772 -2.4911 -0.0939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 41 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 16 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 2 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 25 28 2 0 0 0 26 45 1 0 0 0 M END $$$$ Molecule-017-Ceftriaxone Cerius2 10300711153D 1 1.00000 54 57 0 0 0 0 0 0 0 0999 V2000 -4.3378 2.6215 -0.7691 O 0 0 0 0 0 0 -5.5824 2.2818 -0.5655 N 0 0 0 0 0 0 -6.1108 1.3410 0.2642 C 0 0 0 0 0 0 -5.2885 0.5293 1.0929 C 0 0 0 0 0 0 -5.7764 -0.3373 1.8550 O 0 0 0 0 0 0 -3.9380 0.6421 1.1030 N 0 0 0 0 0 0 -3.0329 -0.1558 1.8757 C 0 0 0 0 0 0 -2.6174 -1.5356 1.2839 C 0 0 0 0 0 0 -3.1871 -2.0330 -0.3520 S 0 0 0 0 0 0 -1.8443 -3.2356 -0.5522 C 0 0 0 0 0 0 -0.4486 -2.7841 -0.2194 C 0 0 0 0 0 0 -0.2060 -1.5969 0.5478 C 0 0 0 0 0 0 -1.3043 -1.0151 1.1251 N 0 0 0 0 0 0 -1.6252 0.1753 1.6592 C 0 0 0 0 0 0 -1.0095 1.2468 1.8527 O 0 0 0 0 0 0 1.0812 -1.0211 0.7261 C 0 0 0 0 0 0 1.3278 -0.0309 1.6073 O 0 0 0 0 0 0 2.1127 -1.3692 0.1105 O 0 0 0 0 0 0 0.6388 -3.6916 -0.7021 C 0 0 0 0 0 0 1.4876 -4.4619 0.7016 S 0 0 0 0 0 0 2.7177 -5.2733 -0.2271 C 0 0 0 0 0 0 3.7985 -4.5335 -0.5807 N 0 0 0 0 0 0 4.8190 -5.0544 -1.3029 C 0 0 0 0 0 0 5.7927 -4.3239 -1.5995 O 0 0 0 0 0 0 4.7455 -6.4041 -1.6946 C 0 0 0 0 0 0 5.6326 -6.9747 -2.3680 O 0 0 0 0 0 0 3.6518 -7.1099 -1.3157 N 0 0 0 0 0 0 2.6640 -6.5930 -0.6088 N 0 0 0 0 0 0 1.5658 -7.4543 -0.2636 C 0 0 0 0 0 0 -7.5295 1.2674 0.2037 C 0 0 0 0 0 0 -8.4105 0.4298 0.9020 C 0 0 0 0 0 0 -10.0903 0.6484 0.5450 S 0 0 0 0 0 0 -9.5693 1.8772 -0.5496 C 0 0 0 0 0 0 -10.4218 2.5930 -1.2929 N 0 0 0 0 0 0 -8.2471 2.0696 -0.6076 N 0 0 0 0 0 0 -3.9847 3.6462 -1.6939 C 0 0 0 0 0 0 -3.2660 -0.1845 2.9437 H 0 0 0 0 0 0 -2.6684 -2.3491 2.0166 H 0 0 0 0 0 0 -3.5584 1.3101 0.5195 H 0 0 0 0 0 0 -2.0786 -4.1145 0.0528 H 0 0 0 0 0 0 -1.8886 -3.5330 -1.6021 H 0 0 0 0 0 0 2.2373 0.3196 1.6830 H 0 0 0 0 0 0 0.2439 -4.5027 -1.3189 H 0 0 0 0 0 0 1.3338 -3.1413 -1.3364 H 0 0 0 0 0 0 3.6104 -8.0417 -1.5860 H 0 0 0 0 0 0 1.6974 -8.4689 -0.6478 H 0 0 0 0 0 0 1.4704 -7.5225 0.8222 H 0 0 0 0 0 0 0.6349 -7.0636 -0.6787 H 0 0 0 0 0 0 -8.1314 -0.2735 1.5814 H 0 0 0 0 0 0 -11.3760 2.4322 -1.2306 H 0 0 0 0 0 0 -10.0809 3.2730 -1.8939 H 0 0 0 0 0 0 -4.3160 3.3758 -2.6979 H 0 0 0 0 0 0 -4.4460 4.5914 -1.4020 H 0 0 0 0 0 0 -2.9013 3.7651 -1.6967 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 8 1 0 0 0 13 14 1 0 0 0 14 7 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 21 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 35 30 1 0 0 0 36 1 1 0 0 0 36 52 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 37 7 1 0 0 0 38 8 1 0 0 0 M END $$$$ Molecule-018-Lactulose Cerius2 10300711153D 1 1.00000 45 46 0 0 0 0 0 0 0 0999 V2000 -1.6235 2.2080 -1.0164 O 0 0 0 0 0 0 -3.0050 1.8628 -0.9170 C 0 0 0 0 0 0 -3.2748 0.8739 0.2434 C 0 0 0 0 0 0 -4.6898 0.7540 0.4749 O 0 0 0 0 0 0 -5.0413 -0.6354 0.5101 C 0 0 0 0 0 0 -6.1513 -0.8836 1.5702 C 0 0 0 0 0 0 -7.3705 -0.2020 1.2664 O 0 0 0 0 0 0 -3.7240 -1.3980 0.7968 C 0 0 0 0 0 0 -3.7355 -2.7574 0.3492 O 0 0 0 0 0 0 -2.7016 -0.5485 0.0268 C 0 0 0 0 0 0 -1.3499 -0.6166 0.5307 O 0 0 0 0 0 0 -0.6103 -1.8546 0.4122 C 0 0 0 0 0 0 0.5639 -1.7354 1.2458 O 0 0 0 0 0 0 1.5837 -0.7962 0.8225 C 0 0 0 0 0 0 1.2128 0.6770 1.1602 C 0 0 0 0 0 0 2.3721 1.5032 1.2350 O 0 0 0 0 0 0 2.0250 -1.0605 -0.6537 C 0 0 0 0 0 0 2.9071 -0.0430 -1.1373 O 0 0 0 0 0 0 0.8221 -1.2544 -1.6228 C 0 0 0 0 0 0 0.1941 -0.0097 -1.9451 O 0 0 0 0 0 0 -0.2074 -2.2584 -1.0379 C 0 0 0 0 0 0 0.3427 -3.5815 -1.0319 O 0 0 0 0 0 0 -3.5620 2.7838 -0.7324 H 0 0 0 0 0 0 -3.3501 1.4459 -1.8655 H 0 0 0 0 0 0 -2.8433 1.3008 1.1552 H 0 0 0 0 0 0 -6.3700 -1.9510 1.6337 H 0 0 0 0 0 0 -5.8068 -0.5431 2.5489 H 0 0 0 0 0 0 0.5430 1.0947 0.4099 H 0 0 0 0 0 0 0.7080 0.7146 2.1276 H 0 0 0 0 0 0 -1.0921 -2.2885 -1.6751 H 0 0 0 0 0 0 -1.1335 1.3919 -1.2418 H 0 0 0 0 0 0 -7.1045 0.7331 1.1239 H 0 0 0 0 0 0 -4.2860 -3.2440 0.9968 H 0 0 0 0 0 0 2.8163 1.3439 0.3769 H 0 0 0 0 0 0 3.0788 -0.2674 -2.0763 H 0 0 0 0 0 0 -0.4255 -0.2078 -2.6805 H 0 0 0 0 0 0 0.5033 -3.8155 -1.9718 H 0 0 0 0 0 0 -5.5290 -0.9496 -0.7968 O 0 0 0 0 0 0 -5.7427 -1.9057 -0.7702 H 0 0 0 0 0 0 -1.1915 -2.6715 0.8461 H 0 0 0 0 0 0 1.2076 -1.6593 -2.5633 H 0 0 0 0 0 0 2.4461 -1.0273 1.4539 H 0 0 0 0 0 0 2.5948 -1.9954 -0.6555 H 0 0 0 0 0 0 -2.7436 -0.7998 -1.0369 H 0 0 0 0 0 0 -3.4809 -1.3686 1.8641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 3 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 12 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 37 1 0 0 0 38 5 1 0 0 0 38 39 1 0 0 0 40 12 1 0 0 0 41 19 1 0 0 0 42 14 1 0 0 0 43 17 1 0 0 0 44 10 1 0 0 0 45 8 1 0 0 0 M END $$$$ Molecule-019-Risedronic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 28 28 0 0 0 0 0 0 0 0999 V2000 2.9424 -1.4670 0.6664 C 0 0 0 0 0 0 3.2520 -2.3771 1.0143 H 0 0 0 0 0 0 1.8117 -1.3655 -0.1643 C 0 0 0 0 0 0 1.3093 -2.2197 -0.4188 H 0 0 0 0 0 0 1.3747 -0.1060 -0.6400 C 0 0 0 0 0 0 3.6424 -0.2981 1.0095 C 0 0 0 0 0 0 4.4672 -0.3438 1.6111 H 0 0 0 0 0 0 2.1327 1.0295 -0.2655 C 0 0 0 0 0 0 1.8751 1.9643 -0.5889 H 0 0 0 0 0 0 0.1794 0.0162 -1.5286 C 0 0 0 0 0 0 0.3506 0.8491 -2.2191 H 0 0 0 0 0 0 0.1415 -0.8686 -2.1731 H 0 0 0 0 0 0 -1.2320 0.2082 -0.8631 C 0 0 0 0 0 0 3.2213 0.9005 0.5351 N 0 0 0 0 0 0 -2.1504 0.3035 -1.9874 O 0 0 0 0 0 0 -3.0663 0.4269 -1.6373 H 0 0 0 0 0 0 -3.1604 -0.9697 0.5718 O 0 0 0 0 0 0 -3.2872 -1.8340 1.0117 H 0 0 0 0 0 0 -0.8705 -1.2045 1.4395 O 0 0 0 0 0 0 -1.2212 -2.0446 1.7968 H 0 0 0 0 0 0 -2.7905 1.8928 0.5189 O 0 0 0 0 0 0 -2.6893 2.7766 0.9256 H 0 0 0 0 0 0 -0.5066 1.5691 1.3802 O 0 0 0 0 0 0 -0.6224 2.4857 1.7012 H 0 0 0 0 0 0 -1.5820 -2.3035 -0.4919 O 0 0 0 0 0 0 -0.9291 2.7367 -0.5930 O 0 0 0 0 0 0 -1.6876 -1.0289 0.1575 P 0 0 0 0 0 0 -1.3544 1.5589 0.1064 P 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 8 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 8 9 1 0 0 0 8 14 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 25 27 2 0 0 0 26 28 2 0 0 0 M END $$$$ Molecule-020-Streptomycin Cerius2 10300711153D 1 1.00000 79 81 0 0 0 0 0 0 0 0999 V2000 -0.7267 -3.7584 -0.6072 C 0 0 0 0 0 0 -1.8044 -2.8187 -0.2333 N 0 0 0 0 0 0 -2.4212 -3.0285 1.1056 C 0 0 0 0 0 0 -1.6349 -2.3198 2.2487 C 0 0 0 0 0 0 -1.4240 -0.9318 1.9576 O 0 0 0 0 0 0 -2.3635 -2.4805 3.6131 C 0 0 0 0 0 0 -1.6899 -1.6762 4.5836 O 0 0 0 0 0 0 -3.8728 -2.0939 3.5112 C 0 0 0 0 0 0 -4.6921 -2.4995 4.7689 C 0 0 0 0 0 0 -4.1871 -1.9468 5.9885 O 0 0 0 0 0 0 -4.5043 -2.7622 2.3917 O 0 0 0 0 0 0 -3.9004 -2.5467 1.0976 C 0 0 0 0 0 0 -4.0249 -1.1472 0.7373 O 0 0 0 0 0 0 -4.4579 -0.8479 -0.6175 C 0 0 0 0 0 0 -4.1649 0.6244 -1.0104 C 0 0 0 0 0 0 -5.3466 1.1744 -1.6138 O 0 0 0 0 0 0 -6.2140 0.0897 -1.9618 C 0 0 0 0 0 0 -5.9378 -0.3763 -3.4176 C 0 0 0 0 0 0 -5.9857 -0.9737 -0.8487 C 0 0 0 0 0 0 -6.7823 -0.6611 0.3372 C 0 0 0 0 0 0 -7.9938 -0.8223 0.3345 O 0 0 0 0 0 0 -3.0774 0.6730 -1.9619 O 0 0 0 0 0 0 -2.2938 1.8815 -2.1272 C 0 0 0 0 0 0 -3.0830 3.1243 -2.6313 C 0 0 0 0 0 0 -3.7505 2.8043 -3.8549 O 0 0 0 0 0 0 -2.1406 4.3401 -2.8738 C 0 0 0 0 0 0 -2.9596 5.4457 -3.2702 O 0 0 0 0 0 0 -1.2571 4.7122 -1.6352 C 0 0 0 0 0 0 -0.5042 5.8954 -2.0003 N 0 0 0 0 0 0 0.8168 6.1781 -1.9989 C 0 0 0 0 0 0 1.7966 5.4213 -1.4979 N 0 0 0 0 0 0 1.1870 7.3419 -2.5425 N 0 0 0 0 0 0 -0.4918 3.4498 -1.1030 C 0 0 0 0 0 0 -1.4345 2.2243 -0.8700 C 0 0 0 0 0 0 -0.7832 1.0529 -0.3464 N 0 0 0 0 0 0 -1.4822 4.0997 -3.7157 H 0 0 0 0 0 0 -3.8390 3.4010 -1.8913 H 0 0 0 0 0 0 -7.2425 0.4639 -1.9462 H 0 0 0 0 0 0 -6.2975 -2.3060 -1.2758 O 0 0 0 0 0 0 -3.9567 -1.0091 3.3862 H 0 0 0 0 0 0 -1.5994 1.6202 -2.9290 H 0 0 0 0 0 0 0.1433 3.7453 0.1442 O 0 0 0 0 0 0 0.2763 3.1859 -1.8310 H 0 0 0 0 0 0 -1.9331 5.0335 -0.8369 H 0 0 0 0 0 0 -2.1202 2.5377 -0.0792 H 0 0 0 0 0 0 -0.3573 -3.4883 -1.5968 H 0 0 0 0 0 0 0.1034 -3.7083 0.0992 H 0 0 0 0 0 0 -1.1064 -4.7812 -0.6494 H 0 0 0 0 0 0 -1.4047 -1.8777 -0.2396 H 0 0 0 0 0 0 -2.4510 -4.1015 1.3274 H 0 0 0 0 0 0 -1.0398 -0.5669 2.7852 H 0 0 0 0 0 0 -2.2985 -1.6860 5.3477 H 0 0 0 0 0 0 -5.7234 -2.1619 4.6417 H 0 0 0 0 0 0 -4.7030 -3.5881 4.8603 H 0 0 0 0 0 0 -4.7970 -2.2638 6.6913 H 0 0 0 0 0 0 -3.9525 1.1900 -0.1015 H 0 0 0 0 0 0 -6.0544 0.4675 -4.1003 H 0 0 0 0 0 0 -4.9256 -0.7674 -3.5259 H 0 0 0 0 0 0 -6.6471 -1.1540 -3.7061 H 0 0 0 0 0 0 -6.3700 -0.2767 1.1534 H 0 0 0 0 0 0 -4.2396 3.6223 -4.0946 H 0 0 0 0 0 0 -2.3360 6.1211 -3.6105 H 0 0 0 0 0 0 -1.0501 6.6294 -2.3206 H 0 0 0 0 0 0 1.5690 4.6186 -1.0215 H 0 0 0 0 0 0 2.7203 5.7024 -1.5803 H 0 0 0 0 0 0 0.5190 7.9330 -2.9182 H 0 0 0 0 0 0 -1.1249 0.6924 0.4868 H 0 0 0 0 0 0 -7.2721 -2.3171 -1.3868 H 0 0 0 0 0 0 0.6116 2.9200 0.4002 H 0 0 0 0 0 0 -3.9318 -1.4960 -1.3283 H 0 0 0 0 0 0 -0.6480 -2.7823 2.3370 H 0 0 0 0 0 0 -2.2879 -3.5263 3.9267 H 0 0 0 0 0 0 -4.4574 -3.1925 0.4111 H 0 0 0 0 0 0 0.2151 0.3302 -0.8882 C 0 0 0 0 0 0 0.8270 0.5706 -2.0526 N 0 0 0 0 0 0 0.6100 -0.7295 -0.1865 N 0 0 0 0 0 0 0.5597 1.3155 -2.6025 H 0 0 0 0 0 0 1.3394 -1.2850 -0.5015 H 0 0 0 0 0 0 0.1445 -0.9352 0.6321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 9 54 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 12 3 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 14 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 60 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 32 66 1 0 0 0 33 34 1 0 0 0 34 23 1 0 0 0 34 35 1 0 0 0 35 67 1 0 0 0 36 26 1 0 0 0 37 24 1 0 0 0 38 17 1 0 0 0 39 19 1 0 0 0 39 68 1 0 0 0 40 8 1 0 0 0 41 23 1 0 0 0 42 33 1 0 0 0 42 69 1 0 0 0 43 33 1 0 0 0 44 28 1 0 0 0 45 34 1 0 0 0 70 14 1 0 0 0 71 4 1 0 0 0 72 6 1 0 0 0 73 12 1 0 0 0 74 35 1 0 0 0 75 74 2 0 0 0 75 77 1 0 0 0 76 74 1 0 0 0 76 78 1 0 0 0 76 79 1 0 0 0 M END $$$$ Molecule-021-Acarbose Cerius2 10300711153D 1 1.00000 87 89 0 0 0 0 0 0 0 0999 V2000 -0.0232 -0.3591 -1.3179 C 0 0 0 0 0 0 -0.2045 -0.7818 0.1606 C 0 0 0 0 0 0 0.8453 -0.1327 0.9238 O 0 0 0 0 0 0 0.5485 0.3060 2.2769 C 0 0 0 0 0 0 1.7017 0.5706 3.1032 O 0 0 0 0 0 0 2.9995 0.7711 2.4964 C 0 0 0 0 0 0 3.0730 1.8737 1.3824 C 0 0 0 0 0 0 2.6480 3.2742 1.8914 C 0 0 0 0 0 0 2.5628 4.2036 0.8125 O 0 0 0 0 0 0 4.4014 1.9840 0.8345 O 0 0 0 0 0 0 5.1226 0.7652 0.5411 C 0 0 0 0 0 0 5.6347 0.9282 -0.7987 O 0 0 0 0 0 0 6.8727 0.2450 -1.1296 C 0 0 0 0 0 0 6.8027 -0.2169 -2.6219 C 0 0 0 0 0 0 6.8297 0.9090 -3.5040 O 0 0 0 0 0 0 5.5604 -1.0874 -2.9383 C 0 0 0 0 0 0 5.5488 -2.2709 -2.1400 O 0 0 0 0 0 0 8.0793 1.1964 -0.8225 C 0 0 0 0 0 0 8.0708 1.5827 0.5566 O 0 0 0 0 0 0 9.4901 0.6256 -1.1488 C 0 0 0 0 0 0 10.4688 1.5928 -0.7709 O 0 0 0 0 0 0 9.7690 -0.6132 -0.4509 C 0 0 0 0 0 0 9.8768 -1.6692 -1.0557 O 0 0 0 0 0 0 4.3354 -0.5691 0.6974 C 0 0 0 0 0 0 3.3976 -0.7696 -0.3622 O 0 0 0 0 0 0 3.6448 -0.5998 2.0860 C 0 0 0 0 0 0 4.6236 -0.9972 3.0530 O 0 0 0 0 0 0 -0.3621 -0.7217 2.9978 C 0 0 0 0 0 0 0.2965 -1.9953 3.0352 O 0 0 0 0 0 0 -1.7224 -0.8254 2.2431 C 0 0 0 0 0 0 -2.6383 0.0718 2.8727 O 0 0 0 0 0 0 -1.6354 -0.4883 0.7145 C 0 0 0 0 0 0 -2.6863 -1.2459 -0.0212 N 0 0 0 0 0 0 -3.6303 -0.4683 -0.8725 C 0 0 0 0 0 0 -4.3037 -1.3924 -1.7818 C 0 0 0 0 0 0 -5.6206 -1.3657 -2.0904 C 0 0 0 0 0 0 -6.1855 -2.3477 -3.0221 C 0 0 0 0 0 0 -6.7059 -1.6992 -4.1817 O 0 0 0 0 0 0 -6.5277 -0.3715 -1.4951 C 0 0 0 0 0 0 -7.3232 -1.0254 -0.4986 O 0 0 0 0 0 0 -5.8152 0.8600 -0.8574 C 0 0 0 0 0 0 -5.3804 1.7667 -1.8775 O 0 0 0 0 0 0 -4.5992 0.4043 -0.0103 C 0 0 0 0 0 0 -5.0430 -0.2870 1.1624 O 0 0 0 0 0 0 -0.7279 -0.8866 -1.9621 H 0 0 0 0 0 0 0.9848 -0.5999 -1.6575 H 0 0 0 0 0 0 -0.1781 0.7161 -1.4268 H 0 0 0 0 0 0 -0.0268 -1.8603 0.2216 H 0 0 0 0 0 0 2.4159 1.6312 0.5485 H 0 0 0 0 0 0 1.6670 3.2255 2.3660 H 0 0 0 0 0 0 3.3697 3.6443 2.6231 H 0 0 0 0 0 0 6.9925 -0.6613 -0.5277 H 0 0 0 0 0 0 5.5805 -1.3827 -3.9896 H 0 0 0 0 0 0 4.6460 -0.5168 -2.7643 H 0 0 0 0 0 0 7.9400 2.1115 -1.4062 H 0 0 0 0 0 0 9.5835 0.4814 -2.2294 H 0 0 0 0 0 0 9.8664 -0.6157 0.5368 H 0 0 0 0 0 0 2.8862 -1.3870 2.0704 H 0 0 0 0 0 0 -0.5267 -0.4014 4.0309 H 0 0 0 0 0 0 -2.1168 -1.8374 2.3782 H 0 0 0 0 0 0 -3.0523 0.2024 -1.5168 H 0 0 0 0 0 0 -3.7247 -2.0737 -2.2196 H 0 0 0 0 0 0 -5.4493 -3.0836 -3.3581 H 0 0 0 0 0 0 -6.9914 -2.8992 -2.5331 H 0 0 0 0 0 0 -7.2070 0.0182 -2.2600 H 0 0 0 0 0 0 -4.0685 1.2938 0.3375 H 0 0 0 0 0 0 3.4539 4.1899 0.3958 H 0 0 0 0 0 0 6.8235 0.5385 -4.4126 H 0 0 0 0 0 0 4.7332 -2.7519 -2.3986 H 0 0 0 0 0 0 8.7719 2.2652 0.6361 H 0 0 0 0 0 0 11.3302 1.1994 -1.0242 H 0 0 0 0 0 0 2.5592 -0.4045 -0.0345 H 0 0 0 0 0 0 4.1342 -1.0759 3.8988 H 0 0 0 0 0 0 -0.3065 -2.5955 3.5215 H 0 0 0 0 0 0 -3.4709 -0.0460 2.3773 H 0 0 0 0 0 0 -2.2114 -1.9268 -0.6186 H 0 0 0 0 0 0 -7.0667 -2.4154 -4.7494 H 0 0 0 0 0 0 -7.8814 -1.6699 -0.9839 H 0 0 0 0 0 0 -4.9525 2.5109 -1.4005 H 0 0 0 0 0 0 -5.7524 -0.8769 0.8338 H 0 0 0 0 0 0 -6.5230 1.3961 -0.2181 H 0 0 0 0 0 0 -1.7836 0.5913 0.6065 H 0 0 0 0 0 0 0.0151 1.2590 2.2087 H 0 0 0 0 0 0 3.6117 1.1640 3.3138 H 0 0 0 0 0 0 5.0355 -1.4052 0.6334 H 0 0 0 0 0 0 5.9293 0.7445 1.2777 H 0 0 0 0 0 0 7.6789 -0.8315 -2.8436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 67 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 68 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 69 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 55 1 0 0 0 19 70 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 56 1 0 0 0 21 71 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 72 1 0 0 0 26 6 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 73 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 59 1 0 0 0 29 74 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 60 1 0 0 0 31 75 1 0 0 0 32 2 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 76 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 77 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 65 1 0 0 0 40 78 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 42 79 1 0 0 0 43 34 1 0 0 0 43 44 1 0 0 0 43 66 1 0 0 0 44 80 1 0 0 0 81 41 1 0 0 0 82 32 1 0 0 0 83 4 1 0 0 0 84 6 1 0 0 0 85 24 1 0 0 0 86 11 1 0 0 0 87 14 1 0 0 0 M END $$$$ Molecule-022-Amphotericin B Cerius2 10300711153D 1 1.00000 138140 0 0 0 0 0 0 0 0999 V2000 10.4015 7.6965 1.8938 C 0 0 0 0 0 0 9.5631 7.6058 3.1910 C 0 0 0 0 0 0 8.4540 6.7054 2.9323 O 0 0 0 0 0 0 7.8711 5.9838 4.0486 C 0 0 0 0 0 0 8.4655 4.6709 4.1972 O 0 0 0 0 0 0 8.3119 3.7503 3.0949 C 0 0 0 0 0 0 8.1793 2.3049 3.6826 C 0 0 0 0 0 0 8.4077 1.1479 2.6633 C 0 0 0 0 0 0 7.7157 1.4908 1.4319 O 0 0 0 0 0 0 7.8900 0.5621 0.3395 C 0 0 0 0 0 0 9.3006 0.4761 0.1269 O 0 0 0 0 0 0 7.2874 -0.8335 0.7263 C 0 0 0 0 0 0 6.9389 -0.9435 2.2427 C 0 0 0 0 0 0 5.6858 -0.2934 2.4702 O 0 0 0 0 0 0 8.0156 -0.2948 3.1718 C 0 0 0 0 0 0 9.1905 -1.2022 3.2984 C 0 0 0 0 0 0 9.4125 -1.8298 4.3576 O 0 0 0 0 0 0 10.0555 -1.3884 2.2760 O 0 0 0 0 0 0 7.2301 1.2274 -0.9097 C 0 0 0 0 0 0 7.4733 0.5806 -2.3097 C 0 0 0 0 0 0 6.8893 -0.7173 -2.3724 O 0 0 0 0 0 0 8.9664 0.4999 -2.7492 C 0 0 0 0 0 0 9.1978 0.2733 -4.2705 C 0 0 0 0 0 0 8.7429 -1.0290 -4.6514 O 0 0 0 0 0 0 10.6653 0.5140 -4.7545 C 0 0 0 0 0 0 11.0086 1.8936 -4.5996 O 0 0 0 0 0 0 11.7891 -0.3932 -4.1526 C 0 0 0 0 0 0 12.4283 0.0673 -2.8044 C 0 0 0 0 0 0 13.6044 -0.8120 -2.2781 C 0 0 0 0 0 0 13.1759 -2.1672 -2.1373 O 0 0 0 0 0 0 14.9017 -0.7318 -3.1405 C 0 0 0 0 0 0 16.2061 -1.2440 -2.4588 C 0 0 0 0 0 0 16.2323 -2.7710 -2.1499 C 0 0 0 0 0 0 17.5831 -3.2410 -1.7754 C 0 0 0 0 0 0 18.2397 -4.1168 -2.5863 O 0 0 0 0 0 0 19.5843 -4.6158 -2.4293 C 0 0 0 0 0 0 19.7112 -5.8855 -3.3091 C 0 0 0 0 0 0 20.6544 -3.4960 -2.7318 C 0 0 0 0 0 0 20.4886 -2.9578 -4.1884 C 0 0 0 0 0 0 22.1399 -3.9093 -2.3839 C 0 0 0 0 0 0 22.1276 -4.7589 -1.2288 O 0 0 0 0 0 0 23.2063 -2.7842 -2.0927 C 0 0 0 0 0 0 23.8589 -2.1193 -3.3397 C 0 0 0 0 0 0 22.8263 -1.8820 -0.9581 C 0 0 0 0 0 0 22.0045 -0.7372 -0.9381 C 0 0 0 0 0 0 21.4865 -0.0381 -2.0419 C 0 0 0 0 0 0 20.4270 0.8879 -2.0203 C 0 0 0 0 0 0 19.6249 1.2082 -0.9095 C 0 0 0 0 0 0 18.4659 1.9924 -1.0335 C 0 0 0 0 0 0 17.5830 2.1981 0.0401 C 0 0 0 0 0 0 16.3253 2.7984 -0.1359 C 0 0 0 0 0 0 15.3855 2.8923 0.9041 C 0 0 0 0 0 0 14.0789 3.3600 0.6892 C 0 0 0 0 0 0 13.1047 3.3648 1.7016 C 0 0 0 0 0 0 11.7762 3.7439 1.4502 C 0 0 0 0 0 0 10.7693 3.6561 2.4253 C 0 0 0 0 0 0 9.4264 3.9404 2.1305 C 0 0 0 0 0 0 8.0114 6.7553 5.3873 C 0 0 0 0 0 0 7.3294 6.0571 6.4348 O 0 0 0 0 0 0 9.5159 7.0362 5.7126 C 0 0 0 0 0 0 10.0887 5.9773 6.5632 N 0 0 0 0 0 0 10.4094 7.1990 4.4362 C 0 0 0 0 0 0 11.4438 8.1590 4.6794 O 0 0 0 0 0 0 9.7644 7.9917 1.0586 H 0 0 0 0 0 0 11.1936 8.4394 2.0000 H 0 0 0 0 0 0 10.8535 6.7320 1.6619 H 0 0 0 0 0 0 9.1442 8.5993 3.3792 H 0 0 0 0 0 0 7.3757 3.9425 2.5562 H 0 0 0 0 0 0 8.8916 2.1833 4.5037 H 0 0 0 0 0 0 7.1772 2.2108 4.1093 H 0 0 0 0 0 0 9.4836 1.1750 2.4642 H 0 0 0 0 0 0 9.5895 1.4153 0.1272 H 0 0 0 0 0 0 6.3734 -1.0345 0.1630 H 0 0 0 0 0 0 7.9947 -1.6228 0.4594 H 0 0 0 0 0 0 6.7895 -1.9968 2.5075 H 0 0 0 0 0 0 5.8411 0.6318 2.1813 H 0 0 0 0 0 0 7.5648 -0.2165 4.1666 H 0 0 0 0 0 0 9.9186 -0.8942 1.4478 H 0 0 0 0 0 0 6.1496 1.2753 -0.7417 H 0 0 0 0 0 0 7.5804 2.2627 -0.9629 H 0 0 0 0 0 0 6.9390 1.2057 -3.0304 H 0 0 0 0 0 0 7.1942 -1.0638 -3.2356 H 0 0 0 0 0 0 9.4670 1.4270 -2.4557 H 0 0 0 0 0 0 9.4266 -0.3327 -2.2158 H 0 0 0 0 0 0 8.5710 0.9836 -4.8171 H 0 0 0 0 0 0 9.2962 -1.6623 -4.1453 H 0 0 0 0 0 0 10.6552 0.3233 -5.8330 H 0 0 0 0 0 0 10.3612 2.3901 -5.1433 H 0 0 0 0 0 0 11.4053 -1.4093 -4.0434 H 0 0 0 0 0 0 12.5928 -0.4334 -4.8927 H 0 0 0 0 0 0 12.7882 1.0941 -2.9079 H 0 0 0 0 0 0 11.6658 0.0770 -2.0271 H 0 0 0 0 0 0 13.0047 -2.4905 -3.0473 H 0 0 0 0 0 0 14.7514 -1.2839 -4.0718 H 0 0 0 0 0 0 15.0731 0.3144 -3.4109 H 0 0 0 0 0 0 15.5499 -3.0008 -1.3292 H 0 0 0 0 0 0 15.8973 -3.3231 -3.0312 H 0 0 0 0 0 0 19.6812 -4.9404 -1.3879 H 0 0 0 0 0 0 20.7022 -6.3307 -3.2076 H 0 0 0 0 0 0 18.9725 -6.6257 -2.9947 H 0 0 0 0 0 0 19.5329 -5.6518 -4.3598 H 0 0 0 0 0 0 20.9191 -1.9675 -4.2946 H 0 0 0 0 0 0 19.4358 -2.8623 -4.4592 H 0 0 0 0 0 0 20.9660 -3.6250 -4.9079 H 0 0 0 0 0 0 22.5180 -4.5301 -3.2020 H 0 0 0 0 0 0 23.0454 -5.0883 -1.1236 H 0 0 0 0 0 0 24.0673 -3.3331 -1.6882 H 0 0 0 0 0 0 23.1316 -1.7353 -4.0433 H 0 0 0 0 0 0 24.5152 -1.3011 -3.0347 H 0 0 0 0 0 0 24.4645 -2.8514 -3.8801 H 0 0 0 0 0 0 23.1418 -2.1895 -0.0308 H 0 0 0 0 0 0 21.7536 -0.4019 -0.0068 H 0 0 0 0 0 0 21.8851 -0.2182 -2.9574 H 0 0 0 0 0 0 20.1927 1.3241 -2.9174 H 0 0 0 0 0 0 19.8509 0.8214 0.0082 H 0 0 0 0 0 0 18.2260 2.3785 -1.9516 H 0 0 0 0 0 0 17.8427 1.8501 0.9682 H 0 0 0 0 0 0 16.0667 3.1376 -1.0670 H 0 0 0 0 0 0 15.6491 2.5754 1.8419 H 0 0 0 0 0 0 13.8169 3.6780 -0.2489 H 0 0 0 0 0 0 13.3633 3.0519 2.6428 H 0 0 0 0 0 0 11.5256 4.0674 0.5102 H 0 0 0 0 0 0 11.0102 3.3417 3.3688 H 0 0 0 0 0 0 9.1883 4.2835 1.1948 H 0 0 0 0 0 0 7.4987 7.7145 5.2608 H 0 0 0 0 0 0 7.3943 6.6369 7.2241 H 0 0 0 0 0 0 9.5578 7.9620 6.2941 H 0 0 0 0 0 0 9.5533 5.9616 7.4339 H 0 0 0 0 0 0 9.8856 5.0971 6.0834 H 0 0 0 0 0 0 10.8888 6.2422 4.2033 H 0 0 0 0 0 0 11.9524 7.8019 5.4402 H 0 0 0 0 0 0 20.3910 -2.6757 -2.0661 H 0 0 0 0 0 0 18.1178 -2.8170 -0.7224 O 0 0 0 0 0 0 16.4368 -0.4961 -1.2635 O 0 0 0 0 0 0 17.2008 -0.9391 -0.8418 H 0 0 0 0 0 0 17.0316 -1.0211 -3.1445 H 0 0 0 0 0 0 13.8415 -0.4503 -1.2724 H 0 0 0 0 0 0 6.8004 5.8666 3.8518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 64 1 0 0 0 1 65 1 0 0 0 1 66 1 0 0 0 2 3 1 0 0 0 2 67 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 58 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 68 1 0 0 0 7 8 1 0 0 0 7 69 1 0 0 0 7 70 1 0 0 0 8 9 1 0 0 0 8 71 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 11 72 1 0 0 0 12 13 1 0 0 0 12 73 1 0 0 0 12 74 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 75 1 0 0 0 14 76 1 0 0 0 15 8 1 0 0 0 15 16 1 0 0 0 15 77 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 78 1 0 0 0 19 20 1 0 0 0 19 79 1 0 0 0 19 80 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 81 1 0 0 0 21 82 1 0 0 0 22 23 1 0 0 0 22 83 1 0 0 0 22 84 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 85 1 0 0 0 24 86 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 87 1 0 0 0 26 88 1 0 0 0 27 28 1 0 0 0 27 89 1 0 0 0 27 90 1 0 0 0 28 29 1 0 0 0 28 91 1 0 0 0 28 92 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 93 1 0 0 0 31 32 1 0 0 0 31 94 1 0 0 0 31 95 1 0 0 0 32 33 1 0 0 0 32136 1 0 0 0 33 34 1 0 0 0 33 96 1 0 0 0 33 97 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 98 1 0 0 0 37 99 1 0 0 0 37100 1 0 0 0 37101 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39102 1 0 0 0 39103 1 0 0 0 39104 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40105 1 0 0 0 41106 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42107 1 0 0 0 43108 1 0 0 0 43109 1 0 0 0 43110 1 0 0 0 44 45 2 0 0 0 44111 1 0 0 0 45 46 1 0 0 0 45112 1 0 0 0 46 47 2 0 0 0 46113 1 0 0 0 47 48 1 0 0 0 47114 1 0 0 0 48 49 2 0 0 0 48115 1 0 0 0 49 50 1 0 0 0 49116 1 0 0 0 50 51 2 0 0 0 50117 1 0 0 0 51 52 1 0 0 0 51118 1 0 0 0 52 53 2 0 0 0 52119 1 0 0 0 53 54 1 0 0 0 53120 1 0 0 0 54 55 2 0 0 0 54121 1 0 0 0 55 56 1 0 0 0 55122 1 0 0 0 56 57 2 0 0 0 56123 1 0 0 0 57 6 1 0 0 0 57124 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58125 1 0 0 0 59126 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 60127 1 0 0 0 61128 1 0 0 0 61129 1 0 0 0 62 2 1 0 0 0 62 63 1 0 0 0 62130 1 0 0 0 63131 1 0 0 0 132 38 1 0 0 0 133 34 2 0 0 0 134 32 1 0 0 0 134135 1 0 0 0 137 29 1 0 0 0 138 4 1 0 0 0 M END $$$$ Molecule-023-Clodronate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 15 14 0 0 0 0 0 0 0 0999 V2000 -0.0667 1.1433 -0.0078 C 0 0 0 0 0 0 -1.3701 -0.8523 1.2247 O 0 0 0 0 0 0 -2.2320 -1.3002 1.1092 H 0 0 0 0 0 0 -1.3670 -0.8581 -1.2341 O 0 0 0 0 0 0 -2.2292 -1.3055 -1.1186 H 0 0 0 0 0 0 1.4813 -0.6669 1.2279 O 0 0 0 0 0 0 2.3942 -0.9995 1.1143 H 0 0 0 0 0 0 1.4844 -0.6727 -1.2309 O 0 0 0 0 0 0 2.3970 -1.0048 -1.1135 H 0 0 0 0 0 0 -2.5822 0.7103 -0.0099 O 0 0 0 0 0 0 2.4836 1.0396 -0.0043 O 0 0 0 0 0 0 -1.3061 0.0549 -0.0068 P 0 0 0 0 0 0 1.3031 0.2245 -0.0039 P 0 0 0 0 0 0 -0.1324 2.1776 -1.4379 Cl 0 0 0 0 0 0 -0.1360 2.1844 1.4173 Cl 0 0 0 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 10 12 2 0 0 0 11 13 2 0 0 0 M END $$$$ Molecule-024-Nedocromil Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0999 V2000 0.3947 2.8267 0.6460 C 0 0 0 0 0 0 0.4412 3.8426 0.7712 H 0 0 0 0 0 0 -0.8571 2.1729 0.6405 C 0 0 0 0 0 0 0.2675 0.0096 0.4381 C 0 0 0 0 0 0 1.5886 2.1021 0.4939 C 0 0 0 0 0 0 -0.9497 0.7710 0.3746 C 0 0 0 0 0 0 1.5137 0.6926 0.4222 C 0 0 0 0 0 0 -3.2629 2.2369 0.9674 C 0 0 0 0 0 0 -4.0891 2.7553 1.2824 H 0 0 0 0 0 0 4.0379 1.9514 0.3865 C 0 0 0 0 0 0 4.9504 2.4153 0.3653 H 0 0 0 0 0 0 -3.3487 0.8850 0.5777 C 0 0 0 0 0 0 3.9404 0.5482 0.3485 C 0 0 0 0 0 0 -2.0341 2.8989 0.9171 C 0 0 0 0 0 0 2.8626 2.7187 0.4625 C 0 0 0 0 0 0 -4.6051 0.2508 0.7368 C 0 0 0 0 0 0 5.0506 -0.3083 0.2866 C 0 0 0 0 0 0 0.7603 -3.8690 -0.1320 C 0 0 0 0 0 0 1.1358 -4.4511 -0.9760 H 0 0 0 0 0 0 1.3762 -4.0883 0.7425 H 0 0 0 0 0 0 -0.2679 -4.1753 0.0708 H 0 0 0 0 0 0 -1.7886 -0.3283 -2.3319 C 0 0 0 0 0 0 -1.9545 -1.1106 -3.0755 H 0 0 0 0 0 0 -2.2754 0.5867 -2.6757 H 0 0 0 0 0 0 -0.7170 -0.1429 -2.2633 H 0 0 0 0 0 0 0.3102 -1.4675 0.7037 C 0 0 0 0 0 0 -0.6595 -1.8190 1.0558 H 0 0 0 0 0 0 0.9739 -1.6328 1.5581 H 0 0 0 0 0 0 0.8188 -2.3611 -0.4674 C 0 0 0 0 0 0 1.8535 -2.1124 -0.7088 H 0 0 0 0 0 0 0.2278 -2.1893 -1.3655 H 0 0 0 0 0 0 -2.3823 -0.7604 -0.9664 C 0 0 0 0 0 0 -3.4292 -0.9631 -1.2000 H 0 0 0 0 0 0 -1.9861 -1.7244 -0.6710 H 0 0 0 0 0 0 -2.2128 0.2708 0.0660 N 0 0 0 0 0 0 -5.7750 0.9295 0.7228 O 0 0 0 0 0 0 -6.6119 0.4363 0.8520 H 0 0 0 0 0 0 4.8803 -1.6473 0.2413 O 0 0 0 0 0 0 5.6659 -2.2274 0.1974 H 0 0 0 0 0 0 -2.0206 4.1254 1.1787 O 0 0 0 0 0 0 2.9842 3.9653 0.5097 O 0 0 0 0 0 0 -4.7001 -0.9805 0.9392 O 0 0 0 0 0 0 6.2294 0.1133 0.2697 O 0 0 0 0 0 0 2.6902 -0.0006 0.3711 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 6 2 0 0 0 3 14 1 0 0 0 4 6 1 0 0 0 4 7 2 0 0 0 4 26 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 6 35 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 10 15 1 0 0 0 12 16 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 44 1 0 0 0 14 40 2 0 0 0 15 41 2 0 0 0 16 36 1 0 0 0 16 42 2 0 0 0 17 38 1 0 0 0 17 43 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 29 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 32 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 M END $$$$ Molecule-025-Neomycin Cerius2 10300711153D 1 1.00000 88 91 0 0 0 0 0 0 0 0999 V2000 6.8975 5.5964 -2.0486 N 0 0 0 0 0 0 6.0270 4.4886 -1.6322 C 0 0 0 0 0 0 6.7985 3.1373 -1.5504 C 0 0 0 0 0 0 5.9152 1.9905 -1.6811 O 0 0 0 0 0 0 5.1309 1.6107 -0.5263 C 0 0 0 0 0 0 4.1508 2.6511 -0.3084 O 0 0 0 0 0 0 2.9718 2.3650 0.4784 C 0 0 0 0 0 0 2.9527 3.0416 1.8595 C 0 0 0 0 0 0 3.4659 2.4388 2.6092 H 0 0 0 0 0 0 1.4375 3.0954 2.1432 C 0 0 0 0 0 0 1.0287 1.8410 2.7344 O 0 0 0 0 0 0 -0.3053 1.7581 3.2978 C 0 0 0 0 0 0 -1.3725 1.4390 2.1931 C 0 0 0 0 0 0 -0.8794 0.4932 1.2352 O 0 0 0 0 0 0 -2.6769 0.8907 2.8390 C 0 0 0 0 0 0 -3.7462 0.7395 1.8409 N 0 0 0 0 0 0 -2.4309 -0.4490 3.6015 C 0 0 0 0 0 0 -0.9766 -0.6185 4.1430 C 0 0 0 0 0 0 -0.9821 -1.5469 5.2888 N 0 0 0 0 0 0 -0.3202 0.7469 4.5077 C 0 0 0 0 0 0 1.0217 0.4801 4.9926 O 0 0 0 0 0 0 1.4449 1.0434 6.2498 C 0 0 0 0 0 0 0.5376 0.6161 7.2900 O 0 0 0 0 0 0 0.9277 0.9779 8.6353 C 0 0 0 0 0 0 -0.1512 0.3892 9.5845 C 0 0 0 0 0 0 0.2578 0.4398 10.9952 N 0 0 0 0 0 0 1.0886 2.5280 8.7608 C 0 0 0 0 0 0 2.0507 3.0694 7.6646 C 0 0 0 0 0 0 2.1060 4.4992 7.7126 O 0 0 0 0 0 0 1.6048 2.5939 6.2520 C 0 0 0 0 0 0 0.6410 3.0526 6.0218 H 0 0 0 0 0 0 0.7763 3.2715 0.8860 O 0 0 0 0 0 0 1.7293 3.0259 -0.1621 C 0 0 0 0 0 0 1.0948 2.1855 -1.2942 C 0 0 0 0 0 0 0.0117 2.8953 -1.8901 O 0 0 0 0 0 0 6.0814 1.3207 0.6733 C 0 0 0 0 0 0 5.3637 0.8695 1.8790 N 0 0 0 0 0 0 6.9588 2.5699 0.9613 C 0 0 0 0 0 0 7.8642 2.2786 2.0298 O 0 0 0 0 0 0 7.7478 2.9784 -0.3174 C 0 0 0 0 0 0 8.5460 4.1464 -0.0917 O 0 0 0 0 0 0 3.0604 2.6935 7.8604 H 0 0 0 0 0 0 2.5657 3.0381 5.2288 N 0 0 0 0 0 0 2.4272 0.5950 6.4323 H 0 0 0 0 0 0 -0.9478 1.1723 5.3009 H 0 0 0 0 0 0 -0.3641 -1.0851 3.3648 H 0 0 0 0 0 0 -3.0332 1.6387 3.5549 H 0 0 0 0 0 0 -1.6021 2.3615 1.6513 H 0 0 0 0 0 0 3.5424 4.3506 1.8388 O 0 0 0 0 0 0 1.2172 3.9376 2.8060 H 0 0 0 0 0 0 1.5839 2.8904 10.0530 O 0 0 0 0 0 0 -0.5714 2.7297 3.7298 H 0 0 0 0 0 0 2.7930 1.2890 0.5982 H 0 0 0 0 0 0 4.6272 0.6819 -0.8100 H 0 0 0 0 0 0 8.4443 2.1657 -0.5463 H 0 0 0 0 0 0 6.3165 3.3955 1.2805 H 0 0 0 0 0 0 7.4304 3.1000 -2.4424 H 0 0 0 0 0 0 6.7444 0.4987 0.3848 H 0 0 0 0 0 0 2.0160 3.9981 -0.5786 H 0 0 0 0 0 0 5.5862 4.7427 -0.6675 H 0 0 0 0 0 0 5.2220 4.4030 -2.3650 H 0 0 0 0 0 0 -3.1445 -0.5017 4.4294 H 0 0 0 0 0 0 -2.6421 -1.2958 2.9419 H 0 0 0 0 0 0 -1.0917 0.9309 9.4609 H 0 0 0 0 0 0 -0.3295 -0.6581 9.3297 H 0 0 0 0 0 0 1.8402 1.9728 -2.0642 H 0 0 0 0 0 0 0.7224 1.2416 -0.8909 H 0 0 0 0 0 0 2.7014 4.0424 5.3692 H 0 0 0 0 0 0 3.4600 2.5855 5.4257 H 0 0 0 0 0 0 3.4376 4.6890 2.7530 H 0 0 0 0 0 0 1.5048 3.8674 10.1043 H 0 0 0 0 0 0 6.3683 6.4619 -1.9207 H 0 0 0 0 0 0 7.6632 5.6105 -1.3750 H 0 0 0 0 0 0 -1.5746 0.4422 0.5451 H 0 0 0 0 0 0 -3.4511 0.0086 1.1902 H 0 0 0 0 0 0 -4.5728 0.3863 2.3289 H 0 0 0 0 0 0 -0.0105 -1.6369 5.5971 H 0 0 0 0 0 0 -1.4847 -1.0884 6.0516 H 0 0 0 0 0 0 -0.5743 0.2716 11.5658 H 0 0 0 0 0 0 0.5594 1.3982 11.1703 H 0 0 0 0 0 0 2.5756 4.7161 8.5471 H 0 0 0 0 0 0 -0.3685 2.2836 -2.5555 H 0 0 0 0 0 0 4.9402 -0.0356 1.6633 H 0 0 0 0 0 0 6.0723 0.6986 2.5978 H 0 0 0 0 0 0 8.1879 3.1506 2.3431 H 0 0 0 0 0 0 9.1676 3.8994 0.6260 H 0 0 0 0 0 0 0.1082 2.9955 8.6263 H 0 0 0 0 0 0 1.8815 0.4948 8.8748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 72 1 0 0 0 1 73 1 0 0 0 2 3 1 0 0 0 2 60 1 0 0 0 2 61 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 74 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 75 1 0 0 0 16 76 1 0 0 0 17 18 1 0 0 0 17 62 1 0 0 0 17 63 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 77 1 0 0 0 19 78 1 0 0 0 20 12 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 25 65 1 0 0 0 26 79 1 0 0 0 26 80 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 81 1 0 0 0 30 22 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 33 7 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 82 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 83 1 0 0 0 37 84 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 85 1 0 0 0 40 3 1 0 0 0 40 41 1 0 0 0 41 86 1 0 0 0 42 28 1 0 0 0 43 30 1 0 0 0 43 68 1 0 0 0 43 69 1 0 0 0 44 22 1 0 0 0 45 20 1 0 0 0 46 18 1 0 0 0 47 15 1 0 0 0 48 13 1 0 0 0 49 8 1 0 0 0 49 70 1 0 0 0 50 10 1 0 0 0 51 27 1 0 0 0 51 71 1 0 0 0 52 12 1 0 0 0 53 7 1 0 0 0 54 5 1 0 0 0 55 40 1 0 0 0 56 38 1 0 0 0 57 3 1 0 0 0 58 36 1 0 0 0 59 33 1 0 0 0 87 27 1 0 0 0 88 24 1 0 0 0 M END $$$$ Molecule-026-Amygdalin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 59 61 0 0 0 0 0 0 0 0999 V2000 -12.1907 1.4805 3.8563 C 0 0 0 0 0 0 -11.5795 0.1453 -0.9042 C 0 0 0 0 0 0 -11.6734 -0.2723 -1.8332 H 0 0 0 0 0 0 -11.2803 -0.6650 0.2048 C 0 0 0 0 0 0 -11.1543 -1.6726 0.0821 H 0 0 0 0 0 0 -11.7503 1.5302 -0.7344 C 0 0 0 0 0 0 -11.9672 2.1197 -1.5417 H 0 0 0 0 0 0 -11.1546 -0.0899 1.4830 C 0 0 0 0 0 0 -10.9348 -0.6963 2.2777 H 0 0 0 0 0 0 -11.6230 2.1052 0.5445 C 0 0 0 0 0 0 -11.7485 3.1156 0.6424 H 0 0 0 0 0 0 -11.3287 1.3042 1.6754 C 0 0 0 0 0 0 -5.9090 2.7449 3.8067 C 0 0 0 0 0 0 -5.8642 2.4684 4.8646 H 0 0 0 0 0 0 -3.8990 -0.8581 -1.4035 C 0 0 0 0 0 0 -4.2744 -1.2818 -2.3396 H 0 0 0 0 0 0 -6.9145 3.9189 3.6494 C 0 0 0 0 0 0 -6.8468 4.3065 2.6284 H 0 0 0 0 0 0 -4.0077 -1.9353 -0.2883 C 0 0 0 0 0 0 -3.3701 -2.7864 -0.5470 H 0 0 0 0 0 0 -3.5792 -1.3897 1.1089 C 0 0 0 0 0 0 -4.1196 -1.9580 1.8694 H 0 0 0 0 0 0 -8.3822 3.4758 3.9212 C 0 0 0 0 0 0 -8.4917 3.2752 4.9904 H 0 0 0 0 0 0 -11.1858 1.9147 3.0326 C 0 0 0 0 0 0 -11.2913 3.0019 2.9966 H 0 0 0 0 0 0 -6.3900 1.5158 2.9805 C 0 0 0 0 0 0 -6.4005 1.7837 1.9214 H 0 0 0 0 0 0 -4.6772 0.4498 -1.0181 C 0 0 0 0 0 0 -4.0792 1.3159 -1.3188 H 0 0 0 0 0 0 -6.0472 0.5764 -1.7367 C 0 0 0 0 0 0 -5.9176 0.4991 -2.8183 H 0 0 0 0 0 0 -6.7120 -0.2256 -1.4086 H 0 0 0 0 0 0 -5.4938 0.2617 3.1559 C 0 0 0 0 0 0 -5.9770 -0.5978 2.6815 H 0 0 0 0 0 0 -5.4176 0.0343 4.2210 H 0 0 0 0 0 0 -3.8801 0.1329 1.2780 C 0 0 0 0 0 0 -2.9767 0.6957 1.0195 H 0 0 0 0 0 0 -8.7279 2.1667 3.1499 C 0 0 0 0 0 0 -8.7920 2.3625 2.0726 H 0 0 0 0 0 0 -13.0360 1.1207 4.5459 N 0 0 0 0 0 0 -6.6812 1.8252 -1.4561 O 0 0 0 0 0 0 -6.0696 2.5152 -1.7919 H 0 0 0 0 0 0 -6.5422 4.9727 4.5391 O 0 0 0 0 0 0 -5.5906 5.1294 4.3497 H 0 0 0 0 0 0 -5.3541 -2.4221 -0.2265 O 0 0 0 0 0 0 -5.5096 -2.8891 -1.0761 H 0 0 0 0 0 0 -4.6027 3.1793 3.4136 O 0 0 0 0 0 0 -4.6245 3.2487 2.4349 H 0 0 0 0 0 0 -2.5156 -0.5608 -1.6125 O 0 0 0 0 0 0 -2.4770 0.0238 -2.4003 H 0 0 0 0 0 0 -2.1873 -1.6298 1.3408 O 0 0 0 0 0 0 -2.0162 -1.3034 2.2516 H 0 0 0 0 0 0 -9.2901 4.5299 3.5800 O 0 0 0 0 0 0 -9.1056 4.7628 2.6455 H 0 0 0 0 0 0 -9.9333 1.5550 3.6556 O 0 0 0 0 0 0 -7.7277 1.1562 3.3873 O 0 0 0 0 0 0 -4.9397 0.5680 0.4006 O 0 0 0 0 0 0 -4.1505 0.4627 2.6593 O 0 0 0 0 0 0 1 25 1 0 0 0 1 41 3 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 2 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 27 1 0 0 0 13 48 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 29 1 0 0 0 15 50 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 46 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 42 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 59 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 39 40 1 0 0 0 39 56 1 0 0 0 39 57 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M END $$$$ Molecule-027-Cefotaxime Cerius2 10300711153D 1 1.00000 47 49 0 0 0 0 0 0 0 0999 V2000 7.6230 -3.3099 -1.9407 C 0 0 0 0 0 0 7.4978 -1.8994 -1.5750 C 0 0 0 0 0 0 6.1836 -3.4069 -1.3532 C 0 0 0 0 0 0 6.2673 -2.0204 -1.0499 N 0 0 0 0 0 0 5.3755 -1.2247 -0.3824 C 0 0 0 0 0 0 4.3152 -1.9022 0.3013 C 0 0 0 0 0 0 4.3355 -3.3922 0.5050 C 0 0 0 0 0 0 5.8971 -4.2656 0.2059 S 0 0 0 0 0 0 8.3205 -0.9629 -1.6707 O 0 0 0 0 0 0 8.6584 -3.9976 -1.2280 N 0 0 0 0 0 0 9.0673 -5.2714 -1.4437 C 0 0 0 0 0 0 10.0721 -5.8887 -0.6488 C 0 0 0 0 0 0 8.5108 -5.8821 -2.3856 O 0 0 0 0 0 0 10.5485 -7.2169 -0.8252 C 0 0 0 0 0 0 10.6738 -5.2319 0.3805 N 0 0 0 0 0 0 10.4925 -4.0177 0.8260 O 0 0 0 0 0 0 11.2307 -3.5098 1.9335 C 0 0 0 0 0 0 10.1755 -8.1810 -1.7722 C 0 0 0 0 0 0 10.9974 -9.7002 -1.6557 S 0 0 0 0 0 0 11.8390 -9.0006 -0.3209 C 0 0 0 0 0 0 11.4995 -7.7410 -0.0266 N 0 0 0 0 0 0 5.5323 0.1876 -0.3818 C 0 0 0 0 0 0 6.4086 0.8316 -1.1789 O 0 0 0 0 0 0 4.8756 0.9706 0.3407 O 0 0 0 0 0 0 3.1349 -1.1760 0.8614 C 0 0 0 0 0 0 2.0213 -2.0295 1.1692 O 0 0 0 0 0 0 0.8301 -1.6326 1.6902 C 0 0 0 0 0 0 -0.2163 -2.6271 1.9513 C 0 0 0 0 0 0 0.6060 -0.4285 1.9536 O 0 0 0 0 0 0 12.7682 -9.6646 0.3772 N 0 0 0 0 0 0 4.0759 -3.6149 1.5421 H 0 0 0 0 0 0 3.5715 -3.8405 -0.1341 H 0 0 0 0 0 0 12.2995 -3.5278 1.7132 H 0 0 0 0 0 0 11.0329 -4.1103 2.8228 H 0 0 0 0 0 0 10.9236 -2.4814 2.1235 H 0 0 0 0 0 0 9.4768 -8.0457 -2.4986 H 0 0 0 0 0 0 3.4418 -0.6601 1.7748 H 0 0 0 0 0 0 2.7806 -0.4416 0.1330 H 0 0 0 0 0 0 -1.1066 -2.3834 1.3702 H 0 0 0 0 0 0 0.1241 -3.6254 1.6726 H 0 0 0 0 0 0 -0.4681 -2.6241 3.0126 H 0 0 0 0 0 0 9.0901 -3.5266 -0.5052 H 0 0 0 0 0 0 6.4722 1.8061 -1.1312 H 0 0 0 0 0 0 12.9945 -10.5775 0.1416 H 0 0 0 0 0 0 13.2139 -9.2287 1.1195 H 0 0 0 0 0 0 5.4247 -3.6346 -2.1105 H 0 0 0 0 0 0 7.6677 -3.4257 -3.0273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 2 4 1 0 0 0 2 9 2 0 0 0 3 1 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 14 18 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 14 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 39 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 46 3 1 0 0 0 47 1 1 0 0 0 M END $$$$ Molecule-028-Chlorhexidine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 58 59 0 0 0 0 0 0 0 0999 V2000 9.2384 1.3208 -0.1069 C 0 0 0 0 0 0 8.5851 2.0979 -0.2088 H 0 0 0 0 0 0 9.7173 -1.0462 0.1568 C 0 0 0 0 0 0 9.4105 -2.0205 0.2222 H 0 0 0 0 0 0 -9.2467 1.2565 -0.0298 C 0 0 0 0 0 0 -8.5992 2.0445 -0.0004 H 0 0 0 0 0 0 -9.7081 -1.1282 -0.0733 C 0 0 0 0 0 0 -9.3942 -2.1021 -0.0484 H 0 0 0 0 0 0 11.0914 -0.7596 0.2624 C 0 0 0 0 0 0 11.7578 -1.5233 0.4011 H 0 0 0 0 0 0 10.6124 1.6108 -0.0051 C 0 0 0 0 0 0 10.9288 2.5822 -0.0589 H 0 0 0 0 0 0 -10.6227 1.5258 -0.1575 C 0 0 0 0 0 0 -10.9463 2.4956 -0.1936 H 0 0 0 0 0 0 -11.0843 -0.8627 -0.2045 C 0 0 0 0 0 0 -11.7450 -1.6408 -0.2716 H 0 0 0 0 0 0 8.7725 -0.0153 -0.0449 C 0 0 0 0 0 0 -8.7710 -0.0761 0.0318 C 0 0 0 0 0 0 11.5430 0.5707 0.1770 C 0 0 0 0 0 0 -11.5457 0.4665 -0.2423 C 0 0 0 0 0 0 6.4367 0.1981 -0.7744 C 0 0 0 0 0 0 -6.4371 0.2209 0.7377 C 0 0 0 0 0 0 4.0240 -0.0955 -1.1012 C 0 0 0 0 0 0 -4.0224 -0.0236 1.0895 C 0 0 0 0 0 0 0.7647 -0.8006 0.1854 C 0 0 0 0 0 0 1.0088 0.1198 0.7239 H 0 0 0 0 0 0 1.0054 -1.6475 0.8347 H 0 0 0 0 0 0 -0.7576 -0.8207 -0.1277 C 0 0 0 0 0 0 -1.0082 0.0441 -0.7489 H 0 0 0 0 0 0 -0.9917 -1.7259 -0.6957 H 0 0 0 0 0 0 1.6450 -0.8813 -1.0876 C 0 0 0 0 0 0 1.4118 -1.8006 -1.6305 H 0 0 0 0 0 0 1.4091 -0.0401 -1.7424 H 0 0 0 0 0 0 -1.6376 -0.7898 1.1476 C 0 0 0 0 0 0 -1.3980 -1.6532 1.7732 H 0 0 0 0 0 0 -1.4082 0.1101 1.7218 H 0 0 0 0 0 0 6.5930 1.2818 -1.5525 N 0 0 0 0 0 0 5.8183 1.6459 -1.9972 H 0 0 0 0 0 0 -6.6016 1.3706 1.4124 N 0 0 0 0 0 0 -5.8297 1.7799 1.8212 H 0 0 0 0 0 0 3.8065 0.9599 -1.9064 N 0 0 0 0 0 0 2.9199 1.1475 -2.2425 H 0 0 0 0 0 0 -3.8130 1.1032 1.7938 N 0 0 0 0 0 0 -2.9280 1.3275 2.1110 H 0 0 0 0 0 0 7.4685 -0.3898 -0.1263 N 0 0 0 0 0 0 7.2488 -1.2181 0.3247 H 0 0 0 0 0 0 -7.4644 -0.4320 0.1471 N 0 0 0 0 0 0 -7.2384 -1.2968 -0.2255 H 0 0 0 0 0 0 5.2406 -0.4097 -0.5998 N 0 0 0 0 0 0 5.2543 -1.1881 -0.0273 H 0 0 0 0 0 0 -5.2365 -0.3918 0.6196 N 0 0 0 0 0 0 -5.2442 -1.2198 0.1214 H 0 0 0 0 0 0 3.0311 -0.9333 -0.7280 N 0 0 0 0 0 0 3.2902 -1.6645 -0.1465 H 0 0 0 0 0 0 -3.0232 -0.8849 0.7949 N 0 0 0 0 0 0 -3.2767 -1.6685 0.2834 H 0 0 0 0 0 0 13.1953 0.9179 0.2996 Cl 0 0 0 0 0 0 -13.2004 0.7888 -0.3960 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 17 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 18 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 45 1 0 0 0 18 47 1 0 0 0 19 57 1 0 0 0 20 58 1 0 0 0 21 37 2 0 0 0 21 45 1 0 0 0 21 49 1 0 0 0 22 39 2 0 0 0 22 47 1 0 0 0 22 51 1 0 0 0 23 41 2 0 0 0 23 49 1 0 0 0 23 53 1 0 0 0 24 43 2 0 0 0 24 51 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 53 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 55 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M END $$$$ Molecule-029-Diatrizoate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 29 29 0 0 0 0 0 0 0 0999 V2000 -0.0396 2.0130 0.4757 C 0 0 0 0 0 0 1.1957 1.3189 0.4235 C 0 0 0 0 0 0 -1.2545 1.2834 0.5285 C 0 0 0 0 0 0 0.0021 -0.8175 0.4760 C 0 0 0 0 0 0 1.2130 -0.0969 0.4022 C 0 0 0 0 0 0 -1.2303 -0.1319 0.5173 C 0 0 0 0 0 0 -3.2419 -0.9827 -0.4785 C 0 0 0 0 0 0 3.1913 -0.8421 -0.7424 C 0 0 0 0 0 0 -0.0547 3.4155 0.4835 C 0 0 0 0 0 0 -4.4483 -1.8098 -0.3357 C 0 0 0 0 0 0 -4.4315 -2.6089 -1.0779 H 0 0 0 0 0 0 -4.5081 -2.2566 0.6582 H 0 0 0 0 0 0 -5.3339 -1.1930 -0.4954 H 0 0 0 0 0 0 4.4223 -1.6448 -0.7041 C 0 0 0 0 0 0 5.2837 -0.9975 -0.8745 H 0 0 0 0 0 0 4.5440 -2.1414 0.2602 H 0 0 0 0 0 0 4.3870 -2.4046 -1.4862 H 0 0 0 0 0 0 2.9888 2.3454 0.4752 I 0 0 0 0 0 0 -3.0759 2.2549 0.6302 I 0 0 0 0 0 0 0.0311 -2.8810 0.4868 I 0 0 0 0 0 0 -2.3701 -0.8614 0.5508 N 0 0 0 0 0 0 -2.5519 -1.3702 1.3560 H 0 0 0 0 0 0 2.3697 -0.7977 0.3333 N 0 0 0 0 0 0 2.6015 -1.3505 1.0956 H 0 0 0 0 0 0 0.4780 4.1233 -0.5346 O 0 0 0 0 0 0 0.4520 5.1014 -0.4971 H 0 0 0 0 0 0 -3.0448 -0.4108 -1.5764 O 0 0 0 0 0 0 2.9250 -0.2201 -1.7976 O 0 0 0 0 0 0 -0.5561 4.0573 1.4325 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 2 5 2 0 0 0 2 18 1 0 0 0 3 6 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 4 20 1 0 0 0 5 23 1 0 0 0 6 21 1 0 0 0 7 10 1 0 0 0 7 21 1 0 0 0 7 27 2 0 0 0 8 14 1 0 0 0 8 23 1 0 0 0 8 28 2 0 0 0 9 25 1 0 0 0 9 29 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 M END $$$$ Molecule-030-Edetic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 36 35 0 0 0 0 0 0 0 0999 V2000 3.4956 -1.8023 0.9370 C 0 0 0 0 0 0 -3.4928 -1.8055 -0.9508 C 0 0 0 0 0 0 2.8795 2.1136 -0.5434 C 0 0 0 0 0 0 -2.8893 2.0994 0.5636 C 0 0 0 0 0 0 2.3174 -1.6062 0.0699 C 0 0 0 0 0 0 2.5014 -2.0529 -0.9117 H 0 0 0 0 0 0 1.5127 -2.1768 0.5368 H 0 0 0 0 0 0 2.9237 0.6683 -0.8485 C 0 0 0 0 0 0 2.7890 0.5347 -1.9251 H 0 0 0 0 0 0 3.9421 0.3573 -0.6090 H 0 0 0 0 0 0 -2.3152 -1.6130 -0.0820 C 0 0 0 0 0 0 -2.4978 -2.0689 0.8957 H 0 0 0 0 0 0 -1.5087 -2.1770 -0.5539 H 0 0 0 0 0 0 -2.9289 0.6513 0.8561 C 0 0 0 0 0 0 -2.7938 0.5088 1.9315 H 0 0 0 0 0 0 -3.9463 0.3392 0.6139 H 0 0 0 0 0 0 0.5043 -0.0020 -0.5874 C 0 0 0 0 0 0 0.2612 -0.7826 -1.3131 H 0 0 0 0 0 0 0.3650 0.9493 -1.1106 H 0 0 0 0 0 0 -0.5073 -0.0088 0.5892 C 0 0 0 0 0 0 -0.2617 -0.7949 1.3081 H 0 0 0 0 0 0 -0.3711 0.9384 1.1208 H 0 0 0 0 0 0 1.9185 -0.1649 -0.0979 N 0 0 0 0 0 0 -1.9210 -0.1720 0.0983 N 0 0 0 0 0 0 3.5051 -1.3756 2.2178 O 0 0 0 0 0 0 4.3060 -1.5232 2.7611 H 0 0 0 0 0 0 -3.5036 -1.3676 -2.2278 O 0 0 0 0 0 0 -4.3041 -1.5131 -2.7724 H 0 0 0 0 0 0 3.7047 2.9612 -1.1930 O 0 0 0 0 0 0 3.6689 3.9162 -0.9778 H 0 0 0 0 0 0 -3.7173 2.9386 1.2206 O 0 0 0 0 0 0 -3.6846 3.8955 1.0137 H 0 0 0 0 0 0 4.5211 -2.3770 0.5100 O 0 0 0 0 0 0 -4.5164 -2.3871 -0.5289 O 0 0 0 0 0 0 2.1095 2.6069 0.3102 O 0 0 0 0 0 0 -2.1210 2.6027 -0.2856 O 0 0 0 0 0 0 1 5 1 0 0 0 1 25 1 0 0 0 1 33 2 0 0 0 2 11 1 0 0 0 2 27 1 0 0 0 2 34 2 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 3 35 2 0 0 0 4 14 1 0 0 0 4 31 1 0 0 0 4 36 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-031-Etidronate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 19 18 0 0 0 0 0 0 0 0999 V2000 0.1827 -1.6385 1.0584 C 0 0 0 0 0 0 1.1144 -2.2066 0.9935 H 0 0 0 0 0 0 0.1556 -1.1394 2.0319 H 0 0 0 0 0 0 -0.6394 -2.3580 1.0221 H 0 0 0 0 0 0 0.0769 -0.6289 -0.1262 C 0 0 0 0 0 0 0.1189 -1.4265 -1.3390 O 0 0 0 0 0 0 0.0725 -0.8169 -2.1142 H 0 0 0 0 0 0 -1.5399 1.2058 -1.2412 O 0 0 0 0 0 0 -2.3635 1.6717 -0.9940 H 0 0 0 0 0 0 -2.5532 -0.6067 -0.0333 O 0 0 0 0 0 0 -3.2732 0.0384 0.1123 H 0 0 0 0 0 0 1.3732 1.3435 1.2031 O 0 0 0 0 0 0 2.2170 1.8238 1.0860 H 0 0 0 0 0 0 1.3021 1.4776 -1.2675 O 0 0 0 0 0 0 2.1539 1.9432 -1.1483 H 0 0 0 0 0 0 -1.4630 1.0813 1.1478 O 0 0 0 0 0 0 2.5831 -0.1083 -0.1541 O 0 0 0 0 0 0 -1.3105 0.2882 -0.0373 P 0 0 0 0 0 0 1.2915 0.5116 -0.0796 P 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 16 18 2 0 0 0 17 19 2 0 0 0 M END $$$$ Molecule-032-Gentamincin_C1 Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 76 78 0 0 0 0 0 0 0 0999 V2000 -8.0487 -1.3268 -0.1154 C 0 0 0 0 0 0 -8.3419 -1.2963 0.9361 H 0 0 0 0 0 0 -8.6690 -0.6179 -0.6657 H 0 0 0 0 0 0 -8.2564 -2.3262 -0.5042 H 0 0 0 0 0 0 4.8393 0.7256 -2.8348 C 0 0 0 0 0 0 3.7546 0.7460 -2.7201 H 0 0 0 0 0 0 5.2477 1.6687 -2.4664 H 0 0 0 0 0 0 5.0565 0.6444 -3.9002 H 0 0 0 0 0 0 4.7517 -2.8579 0.1793 C 0 0 0 0 0 0 4.8637 -3.2762 -0.8245 H 0 0 0 0 0 0 5.0815 -3.6219 0.8884 H 0 0 0 0 0 0 0.6838 1.7760 0.8869 C 0 0 0 0 0 0 1.5725 1.6444 1.5117 H 0 0 0 0 0 0 0.4031 2.8307 0.9604 H 0 0 0 0 0 0 5.6528 -1.6035 0.3142 C 0 0 0 0 0 0 5.6774 -1.3066 1.3665 H 0 0 0 0 0 0 6.6764 -1.8569 0.0288 H 0 0 0 0 0 0 -6.5378 -0.9883 -0.2784 C 0 0 0 0 0 0 -6.1731 0.4181 0.3177 C 0 0 0 0 0 0 -6.3949 0.3375 1.3873 H 0 0 0 0 0 0 5.4494 -0.4729 -2.0576 C 0 0 0 0 0 0 5.0190 -1.3937 -2.4598 H 0 0 0 0 0 0 1.0591 1.4535 -0.5949 C 0 0 0 0 0 0 -0.4530 0.8820 1.4778 C 0 0 0 0 0 0 -0.0039 -0.0195 1.9071 H 0 0 0 0 0 0 3.2575 -2.5195 0.4291 C 0 0 0 0 0 0 2.6502 -3.3879 0.1589 H 0 0 0 0 0 0 -4.6396 0.7283 0.2329 C 0 0 0 0 0 0 -4.4116 1.2021 -0.7219 H 0 0 0 0 0 0 -0.7810 -0.3289 -0.7875 C 0 0 0 0 0 0 -0.8997 -1.4035 -0.6205 H 0 0 0 0 0 0 5.1205 -0.4015 -0.5273 C 0 0 0 0 0 0 5.6239 0.4923 -0.1462 H 0 0 0 0 0 0 0.7482 -0.0305 -0.9620 C 0 0 0 0 0 0 -1.4790 0.4365 0.3943 C 0 0 0 0 0 0 -1.9252 1.3580 0.0081 H 0 0 0 0 0 0 -5.6419 -2.0844 0.4076 C 0 0 0 0 0 0 -6.2008 -2.6000 1.1919 H 0 0 0 0 0 0 -5.3545 -2.8455 -0.3230 H 0 0 0 0 0 0 2.8261 -1.3140 -0.4556 C 0 0 0 0 0 0 2.8496 -1.6336 -1.5020 H 0 0 0 0 0 0 -3.7484 -0.5585 0.3310 C 0 0 0 0 0 0 -3.5307 -0.9451 -0.6707 H 0 0 0 0 0 0 -7.0900 1.9364 -1.5482 C 0 0 0 0 0 0 -7.6747 2.8524 -1.6357 H 0 0 0 0 0 0 -6.1043 2.1256 -1.9712 H 0 0 0 0 0 0 -7.5908 1.1617 -2.1279 H 0 0 0 0 0 0 7.4463 -1.0653 -3.4944 C 0 0 0 0 0 0 7.1520 -0.4558 -4.3495 H 0 0 0 0 0 0 8.5354 -1.0851 -3.4450 H 0 0 0 0 0 0 7.0895 -2.0871 -3.6359 H 0 0 0 0 0 0 -1.1155 1.5884 2.5876 N 0 0 0 0 0 0 -1.8030 0.9401 2.9798 H 0 0 0 0 0 0 -1.6458 2.3627 2.1818 H 0 0 0 0 0 0 3.0196 -2.2546 1.8607 N 0 0 0 0 0 0 3.3921 -3.0454 2.3898 H 0 0 0 0 0 0 3.5700 -1.4315 2.1140 H 0 0 0 0 0 0 -7.0172 1.5716 -0.1163 N 0 0 0 0 0 0 -7.9745 1.3862 0.1934 H 0 0 0 0 0 0 6.9278 -0.5016 -2.2301 N 0 0 0 0 0 0 7.2808 0.4550 -2.1405 H 0 0 0 0 0 0 -4.3139 1.6863 1.2473 O 0 0 0 0 0 0 -4.3542 1.1833 2.0899 H 0 0 0 0 0 0 -1.4662 -0.0325 -2.0110 O 0 0 0 0 0 0 -1.1575 0.8671 -2.2442 H 0 0 0 0 0 0 -6.2853 -1.0110 -1.6896 O 0 0 0 0 0 0 -5.3446 -0.7769 -1.8127 H 0 0 0 0 0 0 1.4677 -0.9605 -0.1115 O 0 0 0 0 0 0 -4.4502 -1.5832 1.0594 O 0 0 0 0 0 0 3.7140 -0.1894 -0.2483 O 0 0 0 0 0 0 -2.5028 -0.3655 1.0402 O 0 0 0 0 0 0 2.1238 1.6439 -0.7370 H 0 0 0 0 0 0 0.3747 2.3694 -1.5309 N 0 0 0 0 0 0 0.7492 3.3058 -1.3634 H 0 0 0 0 0 0 -0.6102 2.4070 -1.2663 H 0 0 0 0 0 0 1.0119 -0.2061 -2.0110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 21 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 9 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 32 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 66 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 58 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 60 1 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 52 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 55 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 62 1 0 0 0 30 31 1 0 0 0 30 34 1 0 0 0 30 35 1 0 0 0 30 64 1 0 0 0 32 33 1 0 0 0 32 70 1 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 71 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 69 1 0 0 0 40 41 1 0 0 0 40 68 1 0 0 0 40 70 1 0 0 0 42 43 1 0 0 0 42 69 1 0 0 0 42 71 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 44 58 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 48 60 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 66 67 1 0 0 0 72 23 1 0 0 0 73 23 1 0 0 0 73 74 1 0 0 0 73 75 1 0 0 0 76 34 1 0 0 0 M END $$$$ Molecule-033-Imipenem Cerius2 10300711153D 1 1.00000 37 38 0 0 0 0 0 0 0 0999 V2000 3.3208 -3.3151 -0.6264 C 0 0 0 0 0 0 3.4252 -4.3272 0.3380 C 0 0 0 0 0 0 4.5895 -3.1847 -1.3873 C 0 0 0 0 0 0 5.6216 -3.8603 -0.4534 C 0 0 0 0 0 0 4.7073 -4.6923 0.2082 N 0 0 0 0 0 0 5.4179 -5.8161 0.2027 C 0 0 0 0 0 0 6.4239 -5.1945 -0.6710 C 0 0 0 0 0 0 7.8859 -5.2597 -0.1437 C 0 0 0 0 0 0 8.0006 -4.8694 1.2262 O 0 0 0 0 0 0 8.8498 -4.4048 -0.9975 C 0 0 0 0 0 0 5.1917 -6.9964 0.5478 O 0 0 0 0 0 0 2.4330 -4.9078 1.1465 C 0 0 0 0 0 0 1.9024 -2.3893 -1.0329 S 0 0 0 0 0 0 1.1477 -4.4956 1.1278 O 0 0 0 0 0 0 2.7022 -5.8377 1.9378 O 0 0 0 0 0 0 2.0498 -1.1742 0.3030 C 0 0 0 0 0 0 0.9398 -0.1003 0.2323 C 0 0 0 0 0 0 -0.3530 -0.6558 0.4901 N 0 0 0 0 0 0 -1.4163 -0.5352 -0.3296 C 0 0 0 0 0 0 -2.5792 -1.0866 0.0398 N 0 0 0 0 0 0 4.5181 -3.6957 -2.3508 H 0 0 0 0 0 0 4.8494 -2.1352 -1.5425 H 0 0 0 0 0 0 6.0816 -3.1575 0.2521 H 0 0 0 0 0 0 9.8705 -4.5139 -0.6255 H 0 0 0 0 0 0 8.8256 -4.7292 -2.0397 H 0 0 0 0 0 0 8.5733 -3.3499 -0.9494 H 0 0 0 0 0 0 3.0204 -0.6787 0.2229 H 0 0 0 0 0 0 2.0009 -1.6834 1.2684 H 0 0 0 0 0 0 1.1328 0.6487 1.0041 H 0 0 0 0 0 0 0.9880 0.4073 -0.7367 H 0 0 0 0 0 0 -1.3613 -0.0330 -1.2197 H 0 0 0 0 0 0 7.8173 -3.9073 1.2541 H 0 0 0 0 0 0 -0.4745 -1.1527 1.3150 H 0 0 0 0 0 0 -2.6418 -1.5637 0.8814 H 0 0 0 0 0 0 8.2145 -6.3016 -0.2050 H 0 0 0 0 0 0 6.3350 -5.5717 -1.6944 H 0 0 0 0 0 0 0.5004 -4.9371 1.7148 H 0 0 0 0 0 0 1 2 2 0 0 0 1 13 1 0 0 0 2 5 1 0 0 0 2 12 1 0 0 0 3 1 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 3 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 11 2 0 0 0 7 4 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 13 16 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 34 1 0 0 0 35 8 1 0 0 0 36 7 1 0 0 0 M END $$$$ Molecule-034-Iohexol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 60 60 0 0 0 0 0 0 0 0999 V2000 -1.0238 0.7140 -1.0593 C 0 0 0 0 0 0 1.4195 0.7322 -1.2533 C 0 0 0 0 0 0 0.1916 1.4314 -1.1698 C 0 0 0 0 0 0 1.4292 -0.6837 -1.2589 C 0 0 0 0 0 0 -1.0108 -0.7021 -1.0307 C 0 0 0 0 0 0 0.2174 -1.4078 -1.1224 C 0 0 0 0 0 0 2.6200 1.4511 -1.3322 C 0 0 0 0 0 0 -2.2354 1.4180 -1.0068 C 0 0 0 0 0 0 -0.0735 -3.5292 -2.1788 C 0 0 0 0 0 0 -0.3861 -2.9686 -3.5163 C 0 0 0 0 0 0 0.4565 -2.3722 -3.8683 H 0 0 0 0 0 0 -0.5732 -3.7585 -4.2471 H 0 0 0 0 0 0 -1.2730 -2.3386 -3.4684 H 0 0 0 0 0 0 -0.4223 -4.0431 1.0240 C 0 0 0 0 0 0 -1.1506 -4.5484 0.3840 H 0 0 0 0 0 0 -4.9567 2.3285 0.6645 C 0 0 0 0 0 0 -4.7166 1.6588 1.4955 H 0 0 0 0 0 0 5.1431 2.5499 0.9396 C 0 0 0 0 0 0 4.5825 2.4810 1.8766 H 0 0 0 0 0 0 -3.6581 3.0562 0.2111 C 0 0 0 0 0 0 -3.8428 3.5968 -0.7225 H 0 0 0 0 0 0 -3.3815 3.7989 0.9631 H 0 0 0 0 0 0 4.1902 3.0074 -0.1950 C 0 0 0 0 0 0 3.8513 4.0239 0.0176 H 0 0 0 0 0 0 4.7419 3.0410 -1.1394 H 0 0 0 0 0 0 0.7057 -3.4138 0.1575 C 0 0 0 0 0 0 1.2448 -2.7092 0.8009 H 0 0 0 0 0 0 1.4406 -4.1822 -0.1046 H 0 0 0 0 0 0 0.1137 -5.0740 2.0480 C 0 0 0 0 0 0 0.6488 -5.8760 1.5332 H 0 0 0 0 0 0 0.7964 -4.5847 2.7469 H 0 0 0 0 0 0 -6.0543 3.3228 1.1296 C 0 0 0 0 0 0 -5.6636 3.9651 1.9219 H 0 0 0 0 0 0 -6.3608 3.9509 0.2896 H 0 0 0 0 0 0 5.8045 1.1771 0.6557 C 0 0 0 0 0 0 5.0432 0.4295 0.4248 H 0 0 0 0 0 0 6.4829 1.2623 -0.1965 H 0 0 0 0 0 0 0.1715 3.4993 -1.2891 I 0 0 0 0 0 0 3.2117 -1.7103 -1.4683 I 0 0 0 0 0 0 -2.7931 -1.7347 -0.8521 I 0 0 0 0 0 0 -2.5266 2.1860 0.0705 N 0 0 0 0 0 0 -1.9015 2.1504 0.8135 H 0 0 0 0 0 0 3.0223 2.1820 -0.2659 N 0 0 0 0 0 0 2.4574 2.1558 0.5228 H 0 0 0 0 0 0 0.2467 -2.7744 -1.0738 N 0 0 0 0 0 0 -0.9633 -5.6566 2.7799 O 0 0 0 0 0 0 -0.5454 -6.2748 3.4176 H 0 0 0 0 0 0 -7.2042 2.6485 1.6400 O 0 0 0 0 0 0 -7.8426 3.3559 1.8739 H 0 0 0 0 0 0 6.5381 0.7244 1.7925 O 0 0 0 0 0 0 6.9711 -0.1098 1.5108 H 0 0 0 0 0 0 -1.0815 -3.0035 1.7476 O 0 0 0 0 0 0 -1.5640 -2.4970 1.0706 H 0 0 0 0 0 0 -5.4718 1.5440 -0.4129 O 0 0 0 0 0 0 -4.6845 1.2613 -0.9105 H 0 0 0 0 0 0 6.1641 3.5360 1.1054 O 0 0 0 0 0 0 5.7054 4.3546 1.3916 H 0 0 0 0 0 0 -3.0064 1.3403 -1.9905 O 0 0 0 0 0 0 3.2850 1.4042 -2.3922 O 0 0 0 0 0 0 -0.0790 -4.7816 -2.0997 O 0 0 0 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 1 8 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 2 7 1 0 0 0 3 38 1 0 0 0 4 6 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 45 1 0 0 0 7 43 1 0 0 0 7 59 2 0 0 0 8 41 1 0 0 0 8 58 2 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 60 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 29 1 0 0 0 14 52 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 32 1 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 35 1 0 0 0 18 56 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 46 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 48 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 50 1 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M END $$$$ Molecule-035-Iotroxic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 57 58 0 0 0 0 0 0 0 0999 V2000 9.1115 2.4718 0.6006 C 0 0 0 0 0 0 9.2786 3.3976 0.9994 H 0 0 0 0 0 0 -10.9274 -0.7534 0.0269 C 0 0 0 0 0 0 -11.3987 0.0689 0.4085 H 0 0 0 0 0 0 9.8128 0.6426 -0.8646 C 0 0 0 0 0 0 -10.9360 -2.6952 -1.4611 C 0 0 0 0 0 0 10.0286 1.9323 -0.3170 C 0 0 0 0 0 0 -11.5761 -1.5442 -0.9365 C 0 0 0 0 0 0 7.9734 1.7480 0.9880 C 0 0 0 0 0 0 -9.6429 -1.0870 0.4829 C 0 0 0 0 0 0 8.6574 -0.0883 -0.4790 C 0 0 0 0 0 0 -9.6329 -3.0301 -1.0058 C 0 0 0 0 0 0 7.7321 0.4695 0.4356 C 0 0 0 0 0 0 -8.9819 -2.2193 -0.0452 C 0 0 0 0 0 0 5.3591 0.0803 0.4362 C 0 0 0 0 0 0 -6.6106 -1.8438 0.0919 C 0 0 0 0 0 0 10.7321 0.1055 -1.7783 C 0 0 0 0 0 0 -11.5879 -3.4846 -2.4205 C 0 0 0 0 0 0 4.2663 -0.8159 0.8655 C 0 0 0 0 0 0 4.4748 -1.8120 0.4660 H 0 0 0 0 0 0 4.2817 -0.8598 1.9576 H 0 0 0 0 0 0 -5.3175 -2.3562 0.5890 C 0 0 0 0 0 0 -5.3793 -2.4135 1.6789 H 0 0 0 0 0 0 -5.1806 -3.3634 0.1866 H 0 0 0 0 0 0 1.8659 -1.2046 0.8073 C 0 0 0 0 0 0 1.7932 -1.2540 1.8978 H 0 0 0 0 0 0 1.9858 -2.2176 0.4120 H 0 0 0 0 0 0 -2.9170 -1.9728 0.6688 C 0 0 0 0 0 0 -2.6914 -2.9685 0.2758 H 0 0 0 0 0 0 -2.8938 -2.0077 1.7620 H 0 0 0 0 0 0 0.5591 -0.6091 0.2516 C 0 0 0 0 0 0 0.4377 0.4033 0.6484 H 0 0 0 0 0 0 0.6330 -0.5570 -0.8388 H 0 0 0 0 0 0 -1.8332 -0.9929 0.1828 C 0 0 0 0 0 0 -1.8583 -0.9559 -0.9104 H 0 0 0 0 0 0 -2.0572 0.0027 0.5774 H 0 0 0 0 0 0 11.6786 3.0866 -0.7525 I 0 0 0 0 0 0 -13.4783 -0.9621 -1.4726 I 0 0 0 0 0 0 6.7297 2.5954 2.3917 I 0 0 0 0 0 0 -8.8085 0.0935 1.9476 I 0 0 0 0 0 0 8.2435 -1.9490 -1.2769 I 0 0 0 0 0 0 -8.6118 -4.6584 -1.7649 I 0 0 0 0 0 0 6.6318 -0.2436 0.7714 N 0 0 0 0 0 0 6.7728 -1.0789 1.2433 H 0 0 0 0 0 0 -7.7338 -2.5543 0.3573 N 0 0 0 0 0 0 -7.6315 -3.3966 0.8268 H 0 0 0 0 0 0 11.0939 0.7792 -2.8905 O 0 0 0 0 0 0 11.7398 0.3711 -3.5030 H 0 0 0 0 0 0 -12.0807 -2.9474 -3.5564 O 0 0 0 0 0 0 -12.5307 -3.5315 -4.2008 H 0 0 0 0 0 0 5.1143 1.1076 -0.2413 O 0 0 0 0 0 0 -6.6632 -0.7846 -0.5787 O 0 0 0 0 0 0 11.2562 -1.0158 -1.5988 O 0 0 0 0 0 0 -11.7423 -4.7155 -2.2617 O 0 0 0 0 0 0 2.9707 -0.3686 0.4086 O 0 0 0 0 0 0 -4.2041 -1.5209 0.2018 O 0 0 0 0 0 0 -0.5458 -1.4468 0.6473 O 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 10 2 0 0 0 5 7 1 0 0 0 5 11 2 0 0 0 5 17 1 0 0 0 6 8 2 0 0 0 6 12 1 0 0 0 6 18 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 13 2 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 40 1 0 0 0 11 13 1 0 0 0 11 41 1 0 0 0 12 14 2 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 45 1 0 0 0 15 19 1 0 0 0 15 43 1 0 0 0 15 51 2 0 0 0 16 22 1 0 0 0 16 45 1 0 0 0 16 52 2 0 0 0 17 47 1 0 0 0 17 53 2 0 0 0 18 49 1 0 0 0 18 54 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 25 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 28 56 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 57 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 57 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M END $$$$ Molecule-036-Mitoxantrone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 60 62 0 0 0 0 0 0 0 0999 V2000 0.6933 1.4505 0.0802 C 0 0 0 0 0 0 1.1627 2.3549 0.1501 H 0 0 0 0 0 0 -0.6896 1.4530 -0.0738 C 0 0 0 0 0 0 -1.1563 2.3593 -0.1372 H 0 0 0 0 0 0 -0.7066 -5.9709 -0.0271 C 0 0 0 0 0 0 -1.2106 -6.8613 -0.0329 H 0 0 0 0 0 0 0.6889 -5.9729 -0.0202 C 0 0 0 0 0 0 1.1903 -6.8648 -0.0209 H 0 0 0 0 0 0 -0.7188 -1.0035 -0.0487 C 0 0 0 0 0 0 0.7155 -1.0059 0.0374 C 0 0 0 0 0 0 -0.7193 -3.5057 -0.0197 C 0 0 0 0 0 0 0.7087 -3.5078 -0.0097 C 0 0 0 0 0 0 1.4173 0.2443 0.1414 C 0 0 0 0 0 0 -1.4170 0.2494 -0.1438 C 0 0 0 0 0 0 1.3962 -4.7624 -0.0112 C 0 0 0 0 0 0 -1.4104 -4.7583 -0.0274 C 0 0 0 0 0 0 1.3946 -2.2633 0.0078 C 0 0 0 0 0 0 -1.4016 -2.2591 -0.0281 C 0 0 0 0 0 0 -3.6448 1.4347 -0.1934 C 0 0 0 0 0 0 -3.4717 2.1402 -1.0103 H 0 0 0 0 0 0 -3.4665 1.9378 0.7614 H 0 0 0 0 0 0 3.6486 1.4227 0.1992 C 0 0 0 0 0 0 3.4776 2.1229 1.0211 H 0 0 0 0 0 0 3.4715 1.9331 -0.7520 H 0 0 0 0 0 0 -5.1093 0.9509 -0.2367 C 0 0 0 0 0 0 -5.2915 0.4350 -1.1843 H 0 0 0 0 0 0 -5.2758 0.2487 0.5859 H 0 0 0 0 0 0 5.1117 0.9343 0.2388 C 0 0 0 0 0 0 5.2924 0.4113 1.1827 H 0 0 0 0 0 0 5.2759 0.2376 -0.5887 H 0 0 0 0 0 0 -7.4607 1.7461 -0.1060 C 0 0 0 0 0 0 -7.6789 1.0718 0.7269 H 0 0 0 0 0 0 -7.7270 1.2477 -1.0424 H 0 0 0 0 0 0 7.4653 1.7235 0.1136 C 0 0 0 0 0 0 7.6816 1.0545 -0.7240 H 0 0 0 0 0 0 7.7302 1.2178 1.0465 H 0 0 0 0 0 0 -8.3174 3.0169 0.0476 C 0 0 0 0 0 0 -8.0735 3.5169 0.9880 H 0 0 0 0 0 0 -8.1178 3.7015 -0.7799 H 0 0 0 0 0 0 8.3257 2.9929 -0.0311 C 0 0 0 0 0 0 8.0833 3.5002 -0.9680 H 0 0 0 0 0 0 8.1281 3.6723 0.8012 H 0 0 0 0 0 0 -2.7658 0.3150 -0.3318 N 0 0 0 0 0 0 -3.1948 -0.5074 -0.5981 H 0 0 0 0 0 0 2.7663 0.3046 0.3298 N 0 0 0 0 0 0 3.1929 -0.5208 0.5903 H 0 0 0 0 0 0 -6.0245 2.1052 -0.1069 N 0 0 0 0 0 0 -5.8638 2.7037 -0.9207 H 0 0 0 0 0 0 6.0302 2.0869 0.1171 N 0 0 0 0 0 0 5.8712 2.6801 0.9350 H 0 0 0 0 0 0 -2.7580 -4.9123 -0.0409 O 0 0 0 0 0 0 -3.3616 -4.1434 -0.0430 H 0 0 0 0 0 0 2.7433 -4.9204 0.0012 O 0 0 0 0 0 0 3.3491 -4.1533 0.0088 H 0 0 0 0 0 0 -9.7005 2.6747 0.0457 O 0 0 0 0 0 0 -10.1776 3.5254 0.1506 H 0 0 0 0 0 0 9.7078 2.6467 -0.0317 O 0 0 0 0 0 0 10.1874 3.4967 -0.1307 H 0 0 0 0 0 0 -2.6538 -2.2896 0.0073 O 0 0 0 0 0 0 2.6467 -2.2972 -0.0276 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 13 2 0 0 0 3 4 1 0 0 0 3 14 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 9 18 1 0 0 0 10 13 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 11 18 1 0 0 0 12 15 1 0 0 0 12 17 1 0 0 0 13 45 1 0 0 0 14 43 1 0 0 0 15 53 1 0 0 0 16 51 1 0 0 0 17 60 2 0 0 0 18 59 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 19 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 22 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 31 47 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 40 1 0 0 0 34 49 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 55 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 57 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M END $$$$ Molecule-037-Moexipril_diacid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 64 66 0 0 0 0 0 0 0 0999 V2000 7.6918 1.6480 -2.0242 C 0 0 0 0 0 0 8.3320 1.9390 -2.7664 H 0 0 0 0 0 0 7.9210 0.4490 -1.3264 C 0 0 0 0 0 0 8.7289 -0.1317 -1.5606 H 0 0 0 0 0 0 6.5811 2.4464 -1.6996 C 0 0 0 0 0 0 6.4144 3.3195 -2.2054 H 0 0 0 0 0 0 5.7000 2.0448 -0.6784 C 0 0 0 0 0 0 4.8991 2.6407 -0.4540 H 0 0 0 0 0 0 7.0392 0.0471 -0.3061 C 0 0 0 0 0 0 7.2234 -0.8303 0.1867 H 0 0 0 0 0 0 -3.9772 0.3078 -2.7628 C 0 0 0 0 0 0 -3.8989 1.3279 -2.7964 H 0 0 0 0 0 0 -4.1945 -2.4804 -2.6937 C 0 0 0 0 0 0 -4.2684 -3.4988 -2.6658 H 0 0 0 0 0 0 5.9145 0.8381 0.0305 C 0 0 0 0 0 0 -3.1295 -0.4335 -1.9123 C 0 0 0 0 0 0 -3.2416 -1.8418 -1.8695 C 0 0 0 0 0 0 -4.9349 -0.3271 -3.5770 C 0 0 0 0 0 0 -5.0463 -1.7429 -3.5487 C 0 0 0 0 0 0 -0.4696 -2.5855 0.5883 C 0 0 0 0 0 0 2.2584 0.5526 2.6052 C 0 0 0 0 0 0 -3.0397 -0.4127 1.1853 C 0 0 0 0 0 0 -0.1236 -1.6435 2.9310 C 0 0 0 0 0 0 -0.8738 -2.3782 3.2323 H 0 0 0 0 0 0 0.6360 -1.6094 3.7139 H 0 0 0 0 0 0 -0.5941 -0.6636 2.8827 H 0 0 0 0 0 0 4.9742 0.4206 1.1068 C 0 0 0 0 0 0 4.8550 1.2545 1.8035 H 0 0 0 0 0 0 5.3927 -0.4134 1.6776 H 0 0 0 0 0 0 -2.1084 0.2366 -1.0720 C 0 0 0 0 0 0 -1.1719 0.2553 -1.6365 H 0 0 0 0 0 0 -2.3849 1.2753 -0.8653 H 0 0 0 0 0 0 3.5875 -0.0123 0.5490 C 0 0 0 0 0 0 3.1332 0.8214 0.0048 H 0 0 0 0 0 0 3.7480 -0.8226 -0.1695 H 0 0 0 0 0 0 0.5252 -2.0481 1.5773 C 0 0 0 0 0 0 1.2114 -2.8671 1.8277 H 0 0 0 0 0 0 2.5923 -0.5168 1.6338 C 0 0 0 0 0 0 3.0697 -1.3508 2.1589 H 0 0 0 0 0 0 -1.8749 -0.5285 0.2632 C 0 0 0 0 0 0 -1.0704 0.0096 0.7547 H 0 0 0 0 0 0 -2.3691 -2.6484 -0.9662 C 0 0 0 0 0 0 -3.0069 -3.3154 -0.3783 H 0 0 0 0 0 0 -1.7533 -3.2672 -1.6269 H 0 0 0 0 0 0 -6.7346 0.2476 -5.2692 C 0 0 0 0 0 0 -7.5655 -0.2490 -4.7656 H 0 0 0 0 0 0 -7.0912 1.1883 -5.6889 H 0 0 0 0 0 0 -6.3656 -0.3811 -6.0806 H 0 0 0 0 0 0 -6.2718 -3.7513 -4.4965 C 0 0 0 0 0 0 -5.3932 -4.2951 -4.8471 H 0 0 0 0 0 0 -6.6109 -4.1719 -3.5484 H 0 0 0 0 0 0 -7.0684 -3.8600 -5.2334 H 0 0 0 0 0 0 1.3715 -1.0025 0.9331 N 0 0 0 0 0 0 0.8053 -0.1897 0.6912 H 0 0 0 0 0 0 -1.5138 -1.9169 -0.0256 N 0 0 0 0 0 0 1.6103 1.6709 2.2140 O 0 0 0 0 0 0 1.4086 2.3593 2.8810 H 0 0 0 0 0 0 -3.6935 -1.4869 1.6787 O 0 0 0 0 0 0 -4.4473 -1.3448 2.2872 H 0 0 0 0 0 0 -0.3021 -3.8033 0.3212 O 0 0 0 0 0 0 2.5710 0.4555 3.8124 O 0 0 0 0 0 0 -3.4501 0.7092 1.5574 O 0 0 0 0 0 0 -5.6829 0.5253 -4.3400 O 0 0 0 0 0 0 -5.9689 -2.3594 -4.3449 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 15 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 19 2 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 63 1 0 0 0 19 64 1 0 0 0 20 36 1 0 0 0 20 55 1 0 0 0 20 60 2 0 0 0 21 38 1 0 0 0 21 56 1 0 0 0 21 61 2 0 0 0 22 40 1 0 0 0 22 58 1 0 0 0 22 62 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 36 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 40 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 38 1 0 0 0 36 37 1 0 0 0 36 53 1 0 0 0 38 39 1 0 0 0 38 53 1 0 0 0 40 41 1 0 0 0 40 55 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 55 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 45 63 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 49 64 1 0 0 0 53 54 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M END $$$$ Molecule-038-Pamidronic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 24 23 0 0 0 0 0 0 0 0999 V2000 -0.5788 0.5692 0.9770 C 0 0 0 0 0 0 -0.0646 1.3594 1.5338 H 0 0 0 0 0 0 -1.3046 0.1319 1.6709 H 0 0 0 0 0 0 -1.3872 1.2589 -0.1573 C 0 0 0 0 0 0 -0.7251 1.7688 -0.8584 H 0 0 0 0 0 0 -1.9901 0.5314 -0.7022 H 0 0 0 0 0 0 0.4755 -0.5385 0.6105 C 0 0 0 0 0 0 -2.3019 2.2565 0.4091 N 0 0 0 0 0 0 -1.7300 2.9901 0.8346 H 0 0 0 0 0 0 -2.8013 2.6882 -0.3724 H 0 0 0 0 0 0 1.0143 -0.9789 1.8833 O 0 0 0 0 0 0 1.3860 -0.1861 2.3371 H 0 0 0 0 0 0 -0.7225 -1.5512 -1.6029 O 0 0 0 0 0 0 -0.9761 -2.4424 -1.9159 H 0 0 0 0 0 0 -1.3512 -2.4344 0.5348 O 0 0 0 0 0 0 -1.5355 -3.2464 0.0226 H 0 0 0 0 0 0 2.8668 -1.0160 -0.5730 O 0 0 0 0 0 0 3.4473 -0.5417 -1.2005 H 0 0 0 0 0 0 2.3849 1.1921 0.2279 O 0 0 0 0 0 0 3.0188 1.4527 -0.4697 H 0 0 0 0 0 0 0.7315 -2.9657 -0.3732 O 0 0 0 0 0 0 1.3249 0.4293 -1.6946 O 0 0 0 0 0 0 -0.1511 -1.8457 -0.2131 P 0 0 0 0 0 0 1.7069 -0.0333 -0.3924 P 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 7 11 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 21 23 2 0 0 0 22 24 2 0 0 0 M END $$$$ Molecule-039-Phthalylsulfathiazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 40 42 0 0 0 0 0 0 0 0999 V2000 -5.9768 -1.9849 0.3139 C 0 0 0 0 0 0 -6.2974 -2.9368 0.5085 H 0 0 0 0 0 0 -6.8634 -0.9074 0.4400 C 0 0 0 0 0 0 -7.8317 -1.0732 0.7253 H 0 0 0 0 0 0 -4.6518 -1.7558 -0.0885 C 0 0 0 0 0 0 -4.0346 -2.5667 -0.1905 H 0 0 0 0 0 0 -6.4189 0.3992 0.1800 C 0 0 0 0 0 0 -7.0931 1.1617 0.2953 H 0 0 0 0 0 0 0.1384 0.3020 -1.0452 C 0 0 0 0 0 0 -0.4035 1.0570 -1.4670 H 0 0 0 0 0 0 0.3089 -1.7101 0.2995 C 0 0 0 0 0 0 -0.1195 -2.4567 0.8536 H 0 0 0 0 0 0 1.5373 0.3198 -1.1993 C 0 0 0 0 0 0 1.9658 1.0732 -1.7444 H 0 0 0 0 0 0 1.7087 -1.6947 0.1500 C 0 0 0 0 0 0 2.2636 -2.4300 0.5978 H 0 0 0 0 0 0 -4.1884 -0.4449 -0.3677 C 0 0 0 0 0 0 -5.0787 0.6635 -0.2104 C 0 0 0 0 0 0 -0.4993 -0.7222 -0.3041 C 0 0 0 0 0 0 2.3366 -0.6810 -0.6062 C 0 0 0 0 0 0 8.2177 0.3309 0.1953 C 0 0 0 0 0 0 9.0625 0.0868 -0.3242 H 0 0 0 0 0 0 8.2166 1.0600 1.3750 C 0 0 0 0 0 0 9.0637 1.4134 1.8214 H 0 0 0 0 0 0 6.0438 0.4178 0.6569 C 0 0 0 0 0 0 -2.8630 -0.3063 -0.8254 C 0 0 0 0 0 0 -4.6889 2.0123 -0.3924 C 0 0 0 0 0 0 -1.8391 -0.8103 -0.0899 N 0 0 0 0 0 0 -2.1041 -1.3132 0.6954 H 0 0 0 0 0 0 4.7272 0.2026 0.5038 N 0 0 0 0 0 0 4.1193 0.5555 1.1674 H 0 0 0 0 0 0 6.9872 -0.0211 -0.1922 N 0 0 0 0 0 0 -3.4160 2.4466 -0.2600 O 0 0 0 0 0 0 -3.2554 3.4059 -0.3857 H 0 0 0 0 0 0 -2.6849 0.2545 -1.9316 O 0 0 0 0 0 0 -5.5155 2.9150 -0.6572 O 0 0 0 0 0 0 4.6450 -2.1394 -0.7594 O 0 0 0 0 0 0 4.4868 0.0506 -2.1528 O 0 0 0 0 0 0 6.6329 1.3145 2.0208 S 0 0 0 0 0 0 4.0746 -0.6543 -0.7869 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 19 2 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 21 32 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 25 30 1 0 0 0 25 32 2 0 0 0 25 39 1 0 0 0 26 28 1 0 0 0 26 35 2 0 0 0 27 33 1 0 0 0 27 36 2 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 40 1 0 0 0 33 34 1 0 0 0 37 40 2 0 0 0 38 40 2 0 0 0 M END $$$$ Molecule-040-Succinylsulfathiazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 36 37 0 0 0 0 0 0 0 0999 V2000 0.7082 -0.0841 -0.9086 C 0 0 0 0 0 0 1.3380 -0.2936 -1.6838 H 0 0 0 0 0 0 0.2559 0.1987 1.4577 C 0 0 0 0 0 0 0.5544 0.1735 2.4366 H 0 0 0 0 0 0 -0.6148 0.2931 -1.2074 C 0 0 0 0 0 0 -0.9112 0.3248 -2.1870 H 0 0 0 0 0 0 -1.0675 0.5780 1.1633 C 0 0 0 0 0 0 -1.6981 0.8161 1.9342 H 0 0 0 0 0 0 1.1600 -0.1527 0.4313 C 0 0 0 0 0 0 -1.5169 0.6270 -0.1740 C 0 0 0 0 0 0 -7.4117 0.4754 -1.3701 C 0 0 0 0 0 0 -8.1208 1.1830 -1.5693 H 0 0 0 0 0 0 -7.6686 -0.8865 -1.3188 C 0 0 0 0 0 0 -8.5910 -1.2937 -1.4767 H 0 0 0 0 0 0 -5.3958 -0.3351 -0.8952 C 0 0 0 0 0 0 3.3304 -1.2760 0.1757 C 0 0 0 0 0 0 5.9044 0.3386 -0.4038 C 0 0 0 0 0 0 4.6536 -1.5020 0.8030 C 0 0 0 0 0 0 5.2086 -2.2632 0.2457 H 0 0 0 0 0 0 4.4893 -1.9003 1.8072 H 0 0 0 0 0 0 5.5239 -0.2206 0.9069 C 0 0 0 0 0 0 4.9932 0.5384 1.4867 H 0 0 0 0 0 0 6.4420 -0.4597 1.4489 H 0 0 0 0 0 0 2.4143 -0.5085 0.8186 N 0 0 0 0 0 0 2.6825 -0.1923 1.6946 H 0 0 0 0 0 0 -4.0804 -0.3262 -0.6264 N 0 0 0 0 0 0 -3.6327 -1.1688 -0.4706 H 0 0 0 0 0 0 -6.1287 0.7656 -1.1293 N 0 0 0 0 0 0 5.4992 1.5695 -0.7794 O 0 0 0 0 0 0 5.7729 1.9110 -1.6556 H 0 0 0 0 0 0 3.0904 -1.8427 -0.9152 O 0 0 0 0 0 0 6.6217 -0.3095 -1.1971 O 0 0 0 0 0 0 -3.2224 1.8261 -1.9499 O 0 0 0 0 0 0 -3.7479 2.0249 0.5936 O 0 0 0 0 0 0 -6.2676 -1.8342 -0.9596 S 0 0 0 0 0 0 -3.1635 1.0801 -0.5457 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 24 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 26 1 0 0 0 15 28 2 0 0 0 15 35 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 16 31 2 0 0 0 17 21 1 0 0 0 17 29 1 0 0 0 17 32 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 29 30 1 0 0 0 33 36 2 0 0 0 34 36 2 0 0 0 M END $$$$ Molecule-041-Sulbactam Cerius2 10300711153D 1 1.00000 26 27 0 0 0 0 0 0 0 0999 V2000 3.4716 -8.9604 1.1872 C 0 0 0 0 0 0 2.3677 -8.0639 1.5171 C 0 0 0 0 0 0 2.9354 -7.1559 0.3861 C 0 0 0 0 0 0 3.9624 -8.1180 0.2707 N 0 0 0 0 0 0 5.1965 -7.8483 -0.4028 C 0 0 0 0 0 0 5.5980 -6.4599 0.2354 C 0 0 0 0 0 0 3.9795 -5.7132 0.6697 S 0 0 0 0 0 0 3.8472 -5.2358 2.1838 O 0 0 0 0 0 0 3.5247 -4.5880 -0.3614 O 0 0 0 0 0 0 6.4396 -6.6202 1.5446 C 0 0 0 0 0 0 6.3696 -5.5450 -0.7654 C 0 0 0 0 0 0 6.2653 -8.8856 -0.4163 C 0 0 0 0 0 0 6.2345 -9.9129 0.2931 O 0 0 0 0 0 0 7.3410 -8.7490 -1.2244 O 0 0 0 0 0 0 3.8574 -10.0310 1.7017 O 0 0 0 0 0 0 2.4446 -7.6418 2.5214 H 0 0 0 0 0 0 1.3908 -8.4979 1.2941 H 0 0 0 0 0 0 7.4204 -7.0492 1.3292 H 0 0 0 0 0 0 5.9328 -7.2745 2.2577 H 0 0 0 0 0 0 6.5988 -5.6513 2.0239 H 0 0 0 0 0 0 6.5305 -4.5544 -0.3336 H 0 0 0 0 0 0 7.3448 -5.9699 -1.0082 H 0 0 0 0 0 0 5.8102 -5.4220 -1.6953 H 0 0 0 0 0 0 2.3240 -7.0924 -0.5190 H 0 0 0 0 0 0 7.4330 -7.9765 -1.8172 H 0 0 0 0 0 0 4.9267 -7.7114 -1.4556 H 0 0 0 0 0 0 1 4 1 0 0 0 1 15 2 0 0 0 2 1 1 0 0 0 2 16 1 0 0 0 2 17 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 7 3 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 24 3 1 0 0 0 26 5 1 0 0 0 M END $$$$ Molecule-042-Ticarcillin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 41 43 0 0 0 0 0 0 0 0999 V2000 3.7278 2.4536 -1.2994 C 0 0 0 0 0 0 4.4940 2.2390 -1.9417 H 0 0 0 0 0 0 2.9236 1.4939 -0.6872 C 0 0 0 0 0 0 3.3757 3.7496 -0.9472 C 0 0 0 0 0 0 3.8592 4.5751 -1.3040 H 0 0 0 0 0 0 1.9792 2.1245 0.1295 C 0 0 0 0 0 0 1.2916 1.6191 0.6883 H 0 0 0 0 0 0 1.8952 -0.5469 -1.6116 C 0 0 0 0 0 0 -1.5458 0.0132 -1.8353 C 0 0 0 0 0 0 3.3301 -0.7080 0.3645 C 0 0 0 0 0 0 -4.7029 -0.8545 -0.4379 C 0 0 0 0 0 0 -2.1685 1.1334 1.7075 C 0 0 0 0 0 0 -2.9320 1.9057 1.8234 H 0 0 0 0 0 0 -1.6438 1.0306 2.6607 H 0 0 0 0 0 0 -1.4489 1.4788 0.9617 H 0 0 0 0 0 0 -3.7964 -0.6881 2.3958 C 0 0 0 0 0 0 -3.2826 -0.7526 3.3579 H 0 0 0 0 0 0 -4.6265 0.0138 2.4997 H 0 0 0 0 0 0 -4.2037 -1.6758 2.1699 H 0 0 0 0 0 0 3.0655 0.0222 -0.8965 C 0 0 0 0 0 0 3.9425 -0.1404 -1.5319 H 0 0 0 0 0 0 -2.8216 -0.2180 1.2729 C 0 0 0 0 0 0 -0.5404 -1.0342 -1.6371 C 0 0 0 0 0 0 -0.4175 -1.6419 -2.5384 H 0 0 0 0 0 0 -3.4653 -0.0768 -0.1612 C 0 0 0 0 0 0 -3.6875 0.9667 -0.4058 H 0 0 0 0 0 0 -1.5786 -1.6348 -0.6304 C 0 0 0 0 0 0 -2.0358 -2.5793 -0.9416 H 0 0 0 0 0 0 0.6705 -0.5634 -1.0356 N 0 0 0 0 0 0 0.6050 -0.2198 -0.1319 H 0 0 0 0 0 0 -2.3704 -0.5221 -0.9375 N 0 0 0 0 0 0 4.4810 -1.3917 0.5393 O 0 0 0 0 0 0 4.6312 -1.8652 1.3839 H 0 0 0 0 0 0 -4.7128 -1.9562 -1.2205 O 0 0 0 0 0 0 -5.5612 -2.4215 -1.3728 H 0 0 0 0 0 0 2.0552 -1.0065 -2.7672 O 0 0 0 0 0 0 -1.5693 1.0785 -2.4897 O 0 0 0 0 0 0 2.5154 -0.7266 1.3145 O 0 0 0 0 0 0 -5.8025 -0.4970 0.0417 O 0 0 0 0 0 0 2.0409 3.8566 0.1499 S 0 0 0 0 0 0 -1.4583 -1.4369 1.1616 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 3 6 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 8 20 1 0 0 0 8 29 1 0 0 0 8 36 2 0 0 0 9 23 1 0 0 0 9 31 1 0 0 0 9 37 2 0 0 0 10 20 1 0 0 0 10 32 1 0 0 0 10 38 2 0 0 0 11 25 1 0 0 0 11 34 1 0 0 0 11 39 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 22 1 0 0 0 20 21 1 0 0 0 22 25 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 27 41 1 0 0 0 29 30 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 M END $$$$ Molecule-043-Cefmetazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 47 49 0 0 0 0 0 0 0 0999 V2000 6.1519 -3.5639 0.9589 C 0 0 0 0 0 0 -5.5888 -1.2080 -0.8258 C 0 0 0 0 0 0 -2.0522 0.6909 -0.5281 C 0 0 0 0 0 0 -1.2116 0.4397 0.6047 C 0 0 0 0 0 0 4.1723 0.4560 -0.0632 C 0 0 0 0 0 0 1.2389 0.7467 1.1543 C 0 0 0 0 0 0 -1.6326 -0.2789 1.7563 C 0 0 0 0 0 0 2.0149 1.6345 0.2710 C 0 0 0 0 0 0 0.6211 1.8428 -0.4094 C 0 0 0 0 0 0 0.2236 2.8560 -0.2817 H 0 0 0 0 0 0 5.8801 -2.2416 0.7665 C 0 0 0 0 0 0 5.2263 -1.8998 1.5687 H 0 0 0 0 0 0 6.8176 -1.6856 0.7960 H 0 0 0 0 0 0 -1.5008 1.2359 -1.8178 C 0 0 0 0 0 0 -1.9214 0.6786 -2.6578 H 0 0 0 0 0 0 -1.8187 2.2759 -1.9195 H 0 0 0 0 0 0 -3.5267 0.4556 -0.5398 C 0 0 0 0 0 0 -3.9634 0.6352 0.4434 H 0 0 0 0 0 0 -4.0218 1.1558 -1.2182 H 0 0 0 0 0 0 5.1037 -0.2222 -0.9858 C 0 0 0 0 0 0 4.8304 0.0127 -2.0161 H 0 0 0 0 0 0 6.1189 0.1480 -0.8295 H 0 0 0 0 0 0 -5.8198 -3.1518 0.7083 C 0 0 0 0 0 0 -5.3365 -3.8797 0.0540 H 0 0 0 0 0 0 -5.0985 -2.8045 1.4500 H 0 0 0 0 0 0 -6.6390 -3.6493 1.2317 H 0 0 0 0 0 0 3.0802 3.8300 0.1466 C 0 0 0 0 0 0 2.3750 4.1919 -0.6040 H 0 0 0 0 0 0 3.3529 4.6672 0.7893 H 0 0 0 0 0 0 3.9861 3.4738 -0.3472 H 0 0 0 0 0 0 2.9939 0.9402 -0.5196 N 0 0 0 0 0 0 2.7880 0.8054 -1.4559 H 0 0 0 0 0 0 6.3862 -4.6763 1.1238 N 0 0 0 0 0 0 -6.4480 -0.3311 -1.3567 N 0 0 0 0 0 0 -6.2997 -2.0490 -0.0589 N 0 0 0 0 0 0 -7.6207 -0.6474 -0.9133 N 0 0 0 0 0 0 -7.5364 -1.6784 -0.1337 N 0 0 0 0 0 0 0.0656 0.9291 0.5240 N 0 0 0 0 0 0 -2.7968 -0.9534 1.8642 O 0 0 0 0 0 0 -2.9972 -1.4166 2.7037 H 0 0 0 0 0 0 4.5059 0.5931 1.1361 O 0 0 0 0 0 0 1.6025 0.0185 2.1053 O 0 0 0 0 0 0 -0.9534 -0.3514 2.8026 O 0 0 0 0 0 0 2.4998 2.8040 0.9723 O 0 0 0 0 0 0 -3.8718 -1.2298 -1.1054 S 0 0 0 0 0 0 5.0680 -2.0282 -0.8358 S 0 0 0 0 0 0 0.2965 1.1756 -2.0533 S 0 0 0 0 0 0 1 11 1 0 0 0 1 33 3 0 0 0 2 34 2 0 0 0 2 35 1 0 0 0 2 45 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 3 17 1 0 0 0 4 7 1 0 0 0 4 38 1 0 0 0 5 20 1 0 0 0 5 31 1 0 0 0 5 41 2 0 0 0 6 8 1 0 0 0 6 38 1 0 0 0 6 42 2 0 0 0 7 39 1 0 0 0 7 43 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 46 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 27 44 1 0 0 0 31 32 1 0 0 0 34 36 1 0 0 0 35 37 1 0 0 0 36 37 2 0 0 0 39 40 1 0 0 0 M END $$$$ Molecule-044-Acamprosate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 22 21 0 0 0 0 0 0 0 0999 V2000 2.9999 0.3471 0.2592 C 0 0 0 0 0 0 3.5931 -1.0015 0.1765 C 0 0 0 0 0 0 4.6828 -0.9552 0.2439 H 0 0 0 0 0 0 3.2209 -1.6177 0.9956 H 0 0 0 0 0 0 3.3239 -1.4644 -0.7734 H 0 0 0 0 0 0 -0.7479 0.3677 0.0509 C 0 0 0 0 0 0 -0.8675 0.9199 0.9879 H 0 0 0 0 0 0 -0.7659 1.0864 -0.7740 H 0 0 0 0 0 0 0.6268 -0.3448 0.0630 C 0 0 0 0 0 0 0.6613 -1.0527 0.8963 H 0 0 0 0 0 0 0.7600 -0.8932 -0.8741 H 0 0 0 0 0 0 -1.9307 -0.6213 -0.1111 C 0 0 0 0 0 0 -1.8301 -1.1691 -1.0500 H 0 0 0 0 0 0 -1.9309 -1.3389 0.7117 H 0 0 0 0 0 0 1.6761 0.6133 0.2071 N 0 0 0 0 0 0 1.4268 1.5488 0.2745 H 0 0 0 0 0 0 -3.6076 1.3379 -1.3699 O 0 0 0 0 0 0 -4.1572 2.0418 -0.9702 H 0 0 0 0 0 0 3.7478 1.3409 0.3874 O 0 0 0 0 0 0 -4.7083 -0.8411 -0.3237 O 0 0 0 0 0 0 -3.7650 1.0043 1.2310 O 0 0 0 0 0 0 -3.5355 0.2091 -0.1237 S 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 19 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 20 22 2 0 0 0 21 22 2 0 0 0 M END $$$$ Molecule-045-Cilazapril Cerius2 10300711153D 1 1.00000 61 63 0 0 0 0 0 0 0 0999 V2000 -3.9160 -2.4003 -0.3806 C 0 0 0 0 0 0 -4.9758 -2.3289 0.7694 C 0 0 0 0 0 0 -5.4555 -3.7348 1.2113 C 0 0 0 0 0 0 -4.2488 -4.6567 1.4961 C 0 0 0 0 0 0 -3.3265 -4.5780 0.3311 N 0 0 0 0 0 0 -2.8400 -3.3260 0.0018 N 0 0 0 0 0 0 -1.4900 -3.0421 0.0056 C 0 0 0 0 0 0 -2.6327 -5.7978 -0.1530 C 0 0 0 0 0 0 -0.3724 -3.8765 0.5670 C 0 0 0 0 0 0 -1.4948 -6.2362 0.7981 C 0 0 0 0 0 0 -0.7586 -5.0626 1.4958 C 0 0 0 0 0 0 -3.5888 -1.0062 -0.8011 C 0 0 0 0 0 0 -1.0840 -2.0058 -0.5700 O 0 0 0 0 0 0 -3.1705 -0.1562 0.0181 O 0 0 0 0 0 0 -3.7539 -0.5977 -2.0808 O 0 0 0 0 0 0 0.5333 -3.0125 1.3887 N 0 0 0 0 0 0 1.9408 -2.7719 0.9575 C 0 0 0 0 0 0 2.0335 -2.0698 -0.3489 C 0 0 0 0 0 0 2.8135 -4.0621 1.0472 C 0 0 0 0 0 0 4.3425 -3.8105 0.8897 C 0 0 0 0 0 0 5.2655 -4.9816 0.9980 C 0 0 0 0 0 0 4.8400 -6.3165 1.2207 C 0 0 0 0 0 0 5.7704 -7.3692 1.3087 C 0 0 0 0 0 0 7.1448 -7.1089 1.1762 C 0 0 0 0 0 0 7.5880 -5.7940 0.9552 C 0 0 0 0 0 0 6.6564 -4.7430 0.8670 C 0 0 0 0 0 0 1.8509 -2.6954 -1.4204 O 0 0 0 0 0 0 2.3352 -0.7422 -0.3677 O 0 0 0 0 0 0 2.4298 0.1127 -1.5159 C 0 0 0 0 0 0 1.0509 0.3811 -2.1535 C 0 0 0 0 0 0 -4.5391 -1.8258 1.6381 H 0 0 0 0 0 0 -5.8471 -1.7498 0.4480 H 0 0 0 0 0 0 -6.0773 -3.6516 2.1066 H 0 0 0 0 0 0 -6.0635 -4.1754 0.4157 H 0 0 0 0 0 0 -3.7374 -4.3274 2.4033 H 0 0 0 0 0 0 -4.6091 -5.6764 1.6553 H 0 0 0 0 0 0 -3.3504 -6.6136 -0.2689 H 0 0 0 0 0 0 -2.2213 -5.5988 -1.1467 H 0 0 0 0 0 0 -1.9113 -6.8847 1.5740 H 0 0 0 0 0 0 -0.7737 -6.8306 0.2296 H 0 0 0 0 0 0 0.1487 -5.4785 1.9441 H 0 0 0 0 0 0 -1.3660 -4.6835 2.3206 H 0 0 0 0 0 0 2.3306 -2.0834 1.7125 H 0 0 0 0 0 0 2.4896 -4.7723 0.2823 H 0 0 0 0 0 0 2.6396 -4.5168 2.0266 H 0 0 0 0 0 0 4.6399 -3.0839 1.6513 H 0 0 0 0 0 0 4.5111 -3.3533 -0.0892 H 0 0 0 0 0 0 3.8504 -6.5453 1.3212 H 0 0 0 0 0 0 5.4467 -8.3260 1.4690 H 0 0 0 0 0 0 7.8204 -7.8739 1.2399 H 0 0 0 0 0 0 8.5877 -5.6016 0.8582 H 0 0 0 0 0 0 7.0039 -3.7939 0.7045 H 0 0 0 0 0 0 2.8526 1.0641 -1.1867 H 0 0 0 0 0 0 3.1080 -0.3232 -2.2541 H 0 0 0 0 0 0 1.1523 1.0994 -2.9689 H 0 0 0 0 0 0 0.6282 -0.5418 -2.5526 H 0 0 0 0 0 0 0.3673 0.7889 -1.4066 H 0 0 0 0 0 0 -4.0772 -1.2175 -2.7653 H 0 0 0 0 0 0 0.0860 -2.0961 1.4863 H 0 0 0 0 0 0 -4.4092 -2.8591 -1.2438 H 0 0 0 0 0 0 0.1616 -4.2976 -0.2882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 13 2 0 0 0 8 10 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 43 1 0 0 0 18 27 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 21 1 0 0 0 26 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 60 1 1 0 0 0 61 9 1 0 0 0 M END $$$$ Molecule-046-Lincomycin Cerius2 10300711153D 1 1.00000 61 62 0 0 0 0 0 0 0 0999 V2000 4.8758 4.9576 -0.0251 C 0 0 0 0 0 0 4.7227 4.3236 1.3770 C 0 0 0 0 0 0 3.3044 4.4558 2.0017 C 0 0 0 0 0 0 2.1626 3.7175 1.2378 C 0 0 0 0 0 0 0.7686 3.9148 1.8740 C 0 0 0 0 0 0 -0.0401 2.6862 1.3874 C 0 0 0 0 0 0 0.9624 1.5842 1.4708 N 0 0 0 0 0 0 2.2963 2.1731 1.1582 C 0 0 0 0 0 0 -0.6075 2.7965 0.0050 C 0 0 0 0 0 0 -0.4841 3.8540 -0.6553 O 0 0 0 0 0 0 -1.2993 1.8395 -0.6586 N 0 0 0 0 0 0 -1.6653 0.5139 -0.2243 C 0 0 0 0 0 0 -3.2311 0.4151 -0.3034 C 0 0 0 0 0 0 -3.8842 -0.5092 0.7559 C 0 0 0 0 0 0 -3.6613 0.0204 -1.6079 O 0 0 0 0 0 0 -0.8549 -0.5047 -1.0999 C 0 0 0 0 0 0 0.5572 -0.2508 -0.8681 O 0 0 0 0 0 0 1.5079 -1.0171 -1.6400 C 0 0 0 0 0 0 1.5209 -0.5092 -3.3869 S 0 0 0 0 0 0 1.9488 1.2316 -3.1535 C 0 0 0 0 0 0 1.2741 -2.5411 -1.4350 C 0 0 0 0 0 0 2.1459 -3.3165 -2.2623 O 0 0 0 0 0 0 -0.2108 -2.9168 -1.6863 C 0 0 0 0 0 0 -0.4239 -4.3017 -1.3826 O 0 0 0 0 0 0 -1.1610 -2.0146 -0.8449 C 0 0 0 0 0 0 -1.0330 -2.3258 0.5471 O 0 0 0 0 0 0 5.9241 4.9283 -0.3285 H 0 0 0 0 0 0 4.2924 4.4071 -0.7647 H 0 0 0 0 0 0 4.5475 5.9987 -0.0125 H 0 0 0 0 0 0 5.0082 3.2706 1.3212 H 0 0 0 0 0 0 5.4330 4.8165 2.0469 H 0 0 0 0 0 0 3.3499 4.0714 3.0248 H 0 0 0 0 0 0 3.0533 5.5183 2.0670 H 0 0 0 0 0 0 0.8365 3.8935 2.9662 H 0 0 0 0 0 0 0.3141 4.8652 1.5805 H 0 0 0 0 0 0 2.5727 1.8767 0.1432 H 0 0 0 0 0 0 3.0794 1.8055 1.8284 H 0 0 0 0 0 0 -1.5839 2.0854 -1.5531 H 0 0 0 0 0 0 -3.6090 -1.5507 0.6050 H 0 0 0 0 0 0 -3.5826 -0.2083 1.7611 H 0 0 0 0 0 0 -4.9715 -0.4350 0.6906 H 0 0 0 0 0 0 -4.6415 0.0704 -1.5882 H 0 0 0 0 0 0 2.0241 1.7098 -4.1299 H 0 0 0 0 0 0 1.1775 1.7380 -2.5728 H 0 0 0 0 0 0 2.9080 1.3195 -2.6426 H 0 0 0 0 0 0 1.5148 -2.7817 -0.3948 H 0 0 0 0 0 0 1.9144 -4.2514 -2.0664 H 0 0 0 0 0 0 -1.3446 -4.4959 -1.6630 H 0 0 0 0 0 0 -1.1561 -3.2985 0.6026 H 0 0 0 0 0 0 -1.3702 0.3608 0.8139 H 0 0 0 0 0 0 2.1151 4.1196 0.2206 H 0 0 0 0 0 0 -0.8901 2.5312 2.0592 H 0 0 0 0 0 0 0.9244 0.7794 2.7278 C 0 0 0 0 0 0 1.6265 -0.0534 2.6536 H 0 0 0 0 0 0 1.1873 1.3855 3.5982 H 0 0 0 0 0 0 -0.0687 0.3562 2.8849 H 0 0 0 0 0 0 -1.0895 -0.2855 -2.1470 H 0 0 0 0 0 0 -2.1844 -2.2351 -1.1556 H 0 0 0 0 0 0 -0.4311 -2.7779 -2.7493 H 0 0 0 0 0 0 2.4991 -0.7904 -1.2405 H 0 0 0 0 0 0 -3.6539 1.4097 -0.1196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 4 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 16 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 49 1 0 0 0 50 12 1 0 0 0 52 6 1 0 0 0 53 7 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 56 1 0 0 0 57 16 1 0 0 0 59 23 1 0 0 0 60 18 1 0 0 0 61 13 1 0 0 0 M END $$$$ Molecule-047-Netivudine Cerius2 10300711153D 1 1.00000 34 35 0 0 0 0 0 0 0 0999 V2000 -0.2963 -3.3529 -5.4557 C 0 0 0 0 0 0 0.4476 -2.3001 -5.0146 C 0 0 0 0 0 0 1.0995 -1.3771 -4.6273 C 0 0 0 0 0 0 1.8110 -0.3696 -4.1999 C 0 0 0 0 0 0 1.9699 -0.1343 -2.8180 C 0 0 0 0 0 0 2.7119 0.9225 -2.3488 N 0 0 0 0 0 0 2.8445 1.1399 -0.9165 C 0 0 0 0 0 0 2.4533 2.4894 -0.6096 O 0 0 0 0 0 0 3.3389 2.9841 0.4021 C 0 0 0 0 0 0 3.4120 4.5269 0.3416 C 0 0 0 0 0 0 4.3388 5.0231 1.3078 O 0 0 0 0 0 0 4.6938 2.2910 0.1497 C 0 0 0 0 0 0 5.5000 2.2584 1.3287 O 0 0 0 0 0 0 4.2664 0.8962 -0.3293 C 0 0 0 0 0 0 5.2052 0.3191 -1.2422 O 0 0 0 0 0 0 3.3136 1.7576 -3.2596 C 0 0 0 0 0 0 4.0090 2.7492 -2.9469 O 0 0 0 0 0 0 3.1774 1.5522 -4.5877 N 0 0 0 0 0 0 2.4510 0.5270 -5.0798 C 0 0 0 0 0 0 2.3850 0.4294 -6.3267 O 0 0 0 0 0 0 2.1493 0.5020 -0.3563 H 0 0 0 0 0 0 4.1930 0.2300 0.5367 H 0 0 0 0 0 0 5.2457 2.8016 -0.6447 H 0 0 0 0 0 0 2.9515 2.6911 1.3850 H 0 0 0 0 0 0 -0.9153 -3.7271 -4.6398 H 0 0 0 0 0 0 -0.9359 -3.0285 -6.2771 H 0 0 0 0 0 0 0.3653 -4.1469 -5.8030 H 0 0 0 0 0 0 1.5159 -0.7764 -2.1573 H 0 0 0 0 0 0 3.7228 4.8481 -0.6555 H 0 0 0 0 0 0 2.4230 4.9432 0.5451 H 0 0 0 0 0 0 4.3169 6.0007 1.2124 H 0 0 0 0 0 0 5.5319 3.2009 1.6036 H 0 0 0 0 0 0 6.0504 0.2715 -0.7444 H 0 0 0 0 0 0 3.6125 2.1590 -5.2032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 14 7 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 4 1 0 0 0 19 20 2 0 0 0 21 7 1 0 0 0 22 14 1 0 0 0 23 12 1 0 0 0 24 9 1 0 0 0 M END $$$$ Molecule-048_Fosmidomycin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 21 20 0 0 0 0 0 0 0 0999 V2000 2.9238 -1.2724 -0.4582 C 0 0 0 0 0 0 2.3213 -1.9758 -0.8909 H 0 0 0 0 0 0 0.0611 -0.0097 0.1086 C 0 0 0 0 0 0 0.0084 -1.1017 0.0660 H 0 0 0 0 0 0 0.2860 0.2805 1.1400 H 0 0 0 0 0 0 1.2267 0.4718 -0.7975 C 0 0 0 0 0 0 1.0659 0.1362 -1.8265 H 0 0 0 0 0 0 1.2198 1.5666 -0.8161 H 0 0 0 0 0 0 -1.3089 0.5955 -0.3136 C 0 0 0 0 0 0 -1.2540 1.6850 -0.2691 H 0 0 0 0 0 0 -1.5330 0.3069 -1.3426 H 0 0 0 0 0 0 2.5080 0.0152 -0.3328 N 0 0 0 0 0 0 3.2980 0.8951 0.2263 O 0 0 0 0 0 0 4.1823 0.6291 0.5611 H 0 0 0 0 0 0 -2.3864 0.4957 2.1068 O 0 0 0 0 0 0 -3.1644 0.0840 2.5316 H 0 0 0 0 0 0 -3.8918 0.7935 0.1919 O 0 0 0 0 0 0 -4.5523 0.3587 0.7664 H 0 0 0 0 0 0 4.0549 -1.6384 -0.0600 O 0 0 0 0 0 0 -2.8149 -1.2935 0.5843 O 0 0 0 0 0 0 -2.5884 0.1223 0.6358 P 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 19 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 20 21 2 0 0 0 M END $$$$ Molecule-049-AAFC Cerius2 10300711153D 1 1.00000 27 29 0 0 0 0 0 0 0 0999 V2000 -4.9085 0.0300 -1.9800 O 0 0 0 0 0 0 -3.9401 -0.7883 -1.3263 C 0 0 0 0 0 0 -4.1242 -0.7232 0.2118 C 0 0 0 0 0 0 -3.2403 -1.6497 0.8651 O 0 0 0 0 0 0 -2.1041 -0.9277 1.3608 C 0 0 0 0 0 0 -2.4141 0.5841 1.3353 C 0 0 0 0 0 0 -1.4564 1.1293 0.4210 O 0 0 0 0 0 0 -0.6423 0.1525 -0.0190 C 0 0 0 0 0 0 0.3971 0.2796 -0.8761 N 0 0 0 0 0 0 1.1171 -0.8152 -1.2373 C 0 0 0 0 0 0 2.1400 -0.6339 -2.0876 N 0 0 0 0 0 0 0.7851 -2.0923 -0.7267 C 0 0 0 0 0 0 -0.3064 -2.1780 0.1615 C 0 0 0 0 0 0 -0.9875 -1.0448 0.4907 N 0 0 0 0 0 0 -3.8643 0.6724 0.8337 C 0 0 0 0 0 0 -4.7492 0.9212 1.9316 O 0 0 0 0 0 0 -1.8507 -1.2683 2.3696 H 0 0 0 0 0 0 -2.2918 1.0470 2.3190 H 0 0 0 0 0 0 -3.9760 1.4822 0.1072 H 0 0 0 0 0 0 -5.1500 -1.0364 0.4270 H 0 0 0 0 0 0 1.4516 -3.1688 -1.0525 F 0 0 0 0 0 0 -4.7353 -0.0759 -2.9409 H 0 0 0 0 0 0 -4.0688 -1.8202 -1.6606 H 0 0 0 0 0 0 -2.9414 -0.4562 -1.6121 H 0 0 0 0 0 0 2.3327 0.2585 -2.4145 H 0 0 0 0 0 0 -0.5806 -3.0840 0.5510 H 0 0 0 0 0 0 -5.6472 0.9762 1.5380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 5 1 0 0 0 14 8 1 0 0 0 15 3 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 17 5 1 0 0 0 18 6 1 0 0 0 19 15 1 0 0 0 20 3 1 0 0 0 21 12 1 0 0 0 M END $$$$ Molecule-050-Nadolol Cerius2 10300711153D 1 1.00000 49 50 0 0 0 0 0 0 0 0999 V2000 -8.3595 -3.0236 1.1028 C 0 0 0 0 0 0 -6.8689 -3.3606 1.4153 C 0 0 0 0 0 0 -6.6036 -4.8480 1.0323 C 0 0 0 0 0 0 -6.6125 -3.1264 2.9364 C 0 0 0 0 0 0 -6.0929 -2.4411 0.5296 N 0 0 0 0 0 0 -4.6878 -2.0287 0.7860 C 0 0 0 0 0 0 -3.6031 -3.1094 0.5061 C 0 0 0 0 0 0 -3.4139 -3.9145 1.6720 O 0 0 0 0 0 0 -2.2298 -2.5033 0.1179 C 0 0 0 0 0 0 -2.3178 -1.8554 -1.1612 O 0 0 0 0 0 0 -1.9083 -0.6125 -1.5471 C 0 0 0 0 0 0 -2.8437 0.0807 -2.3388 C 0 0 0 0 0 0 -2.5757 1.3786 -2.7958 C 0 0 0 0 0 0 -1.3601 1.9951 -2.4668 C 0 0 0 0 0 0 -0.3906 1.3174 -1.6923 C 0 0 0 0 0 0 0.8886 2.0313 -1.4040 C 0 0 0 0 0 0 1.8255 1.3212 -0.3920 C 0 0 0 0 0 0 1.4024 1.6075 0.9435 O 0 0 0 0 0 0 1.8377 -0.2056 -0.6487 C 0 0 0 0 0 0 2.7207 -0.8501 0.2717 O 0 0 0 0 0 0 0.4043 -0.7841 -0.5198 C 0 0 0 0 0 0 -0.6486 -0.0152 -1.2490 C 0 0 0 0 0 0 -8.5758 -1.9792 1.3407 H 0 0 0 0 0 0 -8.5805 -3.1806 0.0440 H 0 0 0 0 0 0 -9.0358 -3.6522 1.6869 H 0 0 0 0 0 0 -5.5914 -5.1493 1.2929 H 0 0 0 0 0 0 -7.2918 -5.5121 1.5602 H 0 0 0 0 0 0 -6.7374 -4.9990 -0.0411 H 0 0 0 0 0 0 -5.5932 -3.4039 3.2071 H 0 0 0 0 0 0 -6.7619 -2.0753 3.1920 H 0 0 0 0 0 0 -7.2934 -3.7282 3.5424 H 0 0 0 0 0 0 -4.5751 -1.6352 1.7978 H 0 0 0 0 0 0 -4.5277 -1.1856 0.1120 H 0 0 0 0 0 0 -3.9398 -3.7502 -0.3136 H 0 0 0 0 0 0 -1.9170 -1.8120 0.9029 H 0 0 0 0 0 0 -1.4926 -3.3051 0.0404 H 0 0 0 0 0 0 -3.7358 -0.3589 -2.5792 H 0 0 0 0 0 0 -3.2659 1.8753 -3.3645 H 0 0 0 0 0 0 -1.1852 2.9462 -2.8030 H 0 0 0 0 0 0 1.4241 2.1527 -2.3499 H 0 0 0 0 0 0 0.6707 3.0317 -1.0185 H 0 0 0 0 0 0 2.8411 1.7122 -0.5073 H 0 0 0 0 0 0 2.2135 -0.3923 -1.6603 H 0 0 0 0 0 0 0.4346 -1.8102 -0.8949 H 0 0 0 0 0 0 0.1418 -0.8121 0.5391 H 0 0 0 0 0 0 -6.1597 -2.7864 -0.4308 H 0 0 0 0 0 0 -2.8044 -4.6351 1.4036 H 0 0 0 0 0 0 2.0121 1.0869 1.5116 H 0 0 0 0 0 0 2.7047 -1.8011 0.0297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 42 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 11 1 0 0 0 22 15 2 0 0 0 M END $$$$ Molecule-051-Dihydroergotamine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 80 87 0 0 0 0 0 0 0 0999 V2000 -4.3978 -1.5370 -1.9843 C 0 0 0 0 0 0 -5.0755 -1.0352 -3.0832 C 0 0 0 0 0 0 -4.4544 -0.0868 -3.9107 C 0 0 0 0 0 0 -4.9418 0.2949 -4.7233 H 0 0 0 0 0 0 2.6253 -2.9875 -2.6395 C 0 0 0 0 0 0 2.4481 -3.9932 -2.6865 H 0 0 0 0 0 0 -3.1398 0.3223 -3.5866 C 0 0 0 0 0 0 -2.6676 1.0137 -4.1739 H 0 0 0 0 0 0 3.9423 -2.5009 -2.7191 C 0 0 0 0 0 0 4.7221 -3.1538 -2.8237 H 0 0 0 0 0 0 1.5527 -2.0896 -2.4982 C 0 0 0 0 0 0 0.5943 -2.4426 -2.4456 H 0 0 0 0 0 0 -2.4676 -0.2176 -2.4604 C 0 0 0 0 0 0 -1.5175 0.0986 -2.2724 H 0 0 0 0 0 0 4.1874 -1.1167 -2.6523 C 0 0 0 0 0 0 5.1521 -0.7816 -2.7121 H 0 0 0 0 0 0 1.7996 -0.7061 -2.4310 C 0 0 0 0 0 0 1.0085 -0.0680 -2.3298 H 0 0 0 0 0 0 -3.0938 -1.1761 -1.6177 C 0 0 0 0 0 0 -5.2160 -2.4295 -1.3266 C 0 0 0 0 0 0 3.1196 -0.2007 -2.4975 C 0 0 0 0 0 0 -6.3968 -2.4732 -2.0689 C 0 0 0 0 0 0 -7.2148 -3.0469 -1.8546 H 0 0 0 0 0 0 0.2624 -1.0076 2.1492 C 0 0 0 0 0 0 4.2825 3.1823 -1.0687 C 0 0 0 0 0 0 3.4729 0.1054 0.7610 C 0 0 0 0 0 0 3.2015 -0.3552 3.2044 C 0 0 0 0 0 0 4.0537 0.2990 3.4013 H 0 0 0 0 0 0 2.5071 -0.2613 4.0395 H 0 0 0 0 0 0 3.5535 -1.3879 3.1603 H 0 0 0 0 0 0 -4.7863 -3.1112 -0.0907 C 0 0 0 0 0 0 -5.6496 -3.1723 0.5751 H 0 0 0 0 0 0 -4.4645 -4.1236 -0.3442 H 0 0 0 0 0 0 3.3844 1.2616 -2.3998 C 0 0 0 0 0 0 4.0033 1.5460 -3.2560 H 0 0 0 0 0 0 2.4495 1.8217 -2.4973 H 0 0 0 0 0 0 2.2880 5.7535 0.4294 C 0 0 0 0 0 0 1.5411 5.8094 -0.3686 H 0 0 0 0 0 0 2.3124 6.7092 0.9598 H 0 0 0 0 0 0 -1.3875 -1.0764 0.2925 C 0 0 0 0 0 0 -0.5771 -0.8858 -0.4137 H 0 0 0 0 0 0 -1.7891 -0.1107 0.6178 H 0 0 0 0 0 0 1.9577 4.5797 1.3748 C 0 0 0 0 0 0 2.1078 4.8770 2.4168 H 0 0 0 0 0 0 0.9159 4.2725 1.2529 H 0 0 0 0 0 0 -2.5084 -1.8833 -0.4236 C 0 0 0 0 0 0 -0.7933 -1.8393 1.5098 C 0 0 0 0 0 0 2.5109 0.0379 1.8718 C 0 0 0 0 0 0 4.0892 1.6969 -1.0738 C 0 0 0 0 0 0 5.0899 1.2539 -1.0432 H 0 0 0 0 0 0 -3.6149 -2.3314 0.6201 C 0 0 0 0 0 0 -4.0647 -1.4175 1.0300 H 0 0 0 0 0 0 2.9566 3.4610 0.9849 C 0 0 0 0 0 0 3.6863 3.3543 1.7964 H 0 0 0 0 0 0 3.6621 5.4101 -0.1716 C 0 0 0 0 0 0 3.7578 5.8271 -1.1790 H 0 0 0 0 0 0 4.4675 5.7994 0.4587 H 0 0 0 0 0 0 -1.9331 -2.2819 2.4712 C 0 0 0 0 0 0 -1.4737 -2.8804 3.2645 H 0 0 0 0 0 0 -2.3922 -1.4041 2.9400 H 0 0 0 0 0 0 2.3481 2.0500 0.7231 C 0 0 0 0 0 0 -3.9426 -3.6854 2.7482 C 0 0 0 0 0 0 -4.5524 -4.4550 2.2743 H 0 0 0 0 0 0 -3.4153 -4.1788 3.5678 H 0 0 0 0 0 0 -4.5993 -2.9200 3.1688 H 0 0 0 0 0 0 -6.2848 -1.6219 -3.1135 N 0 0 0 0 0 0 -6.9704 -1.4588 -3.7817 H 0 0 0 0 0 0 1.4385 -0.8404 1.4969 N 0 0 0 0 0 0 1.5587 -1.3516 0.6812 H 0 0 0 0 0 0 3.6725 3.9835 -0.1446 N 0 0 0 0 0 0 -2.9830 -3.0896 1.7652 N 0 0 0 0 0 0 3.3437 1.2604 0.0929 N 0 0 0 0 0 0 0.0485 -0.4386 3.2453 O 0 0 0 0 0 0 5.0042 3.6894 -1.9617 O 0 0 0 0 0 0 4.2770 -0.8089 0.4642 O 0 0 0 0 0 0 2.0211 1.3881 1.9543 O 0 0 0 0 0 0 -2.0484 -2.7966 -0.8158 H 0 0 0 0 0 0 -0.3140 -2.7552 1.1477 H 0 0 0 0 0 0 1.1821 2.0701 -0.0927 O 0 0 0 0 0 0 0.8556 1.1500 -0.0334 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 66 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 11 2 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 15 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 19 46 1 0 0 0 20 22 2 0 0 0 20 31 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 66 1 0 0 0 24 47 1 0 0 0 24 68 1 0 0 0 24 73 2 0 0 0 25 49 1 0 0 0 25 70 1 0 0 0 25 74 2 0 0 0 26 48 1 0 0 0 26 72 1 0 0 0 26 75 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 27 48 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 51 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 49 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 43 1 0 0 0 37 55 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 46 1 0 0 0 40 47 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 53 1 0 0 0 46 51 1 0 0 0 47 58 1 0 0 0 48 68 1 0 0 0 48 76 1 0 0 0 49 50 1 0 0 0 49 72 1 0 0 0 51 52 1 0 0 0 51 71 1 0 0 0 53 54 1 0 0 0 53 61 1 0 0 0 53 70 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 70 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 71 1 0 0 0 61 72 1 0 0 0 61 76 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 65 1 0 0 0 62 71 1 0 0 0 66 67 1 0 0 0 68 69 1 0 0 0 77 46 1 0 0 0 78 47 1 0 0 0 79 61 1 0 0 0 79 80 1 0 0 0 M END $$$$ Molecule-052-Sulpiride Cerius2 10300711153D 1 1.00000 46 47 0 0 0 0 0 0 0 0999 V2000 -6.3374 3.6397 0.6568 C 0 0 0 0 0 0 -7.1960 2.3600 0.7643 C 0 0 0 0 0 0 -6.7576 1.2596 -0.1545 N 0 0 0 0 0 0 -7.7198 0.1285 -0.2596 C 0 0 0 0 0 0 -7.0698 -1.0531 0.4717 C 0 0 0 0 0 0 -5.5862 -0.8693 0.1406 C 0 0 0 0 0 0 -5.4034 0.6703 0.1024 C 0 0 0 0 0 0 -4.3913 1.1432 -0.9775 C 0 0 0 0 0 0 -3.0902 0.5864 -0.7423 N 0 0 0 0 0 0 -1.9638 1.2401 -0.3613 C 0 0 0 0 0 0 -2.0402 2.4807 -0.1849 O 0 0 0 0 0 0 -0.7195 0.5796 -0.1656 C 0 0 0 0 0 0 0.4788 1.3479 -0.1852 C 0 0 0 0 0 0 1.7511 0.7658 0.0000 C 0 0 0 0 0 0 1.8374 -0.6237 0.2016 C 0 0 0 0 0 0 0.6738 -1.4066 0.2288 C 0 0 0 0 0 0 -0.6046 -0.8267 0.0547 C 0 0 0 0 0 0 -1.7249 -1.6085 0.1129 O 0 0 0 0 0 0 -1.8699 -3.0170 0.3350 C 0 0 0 0 0 0 3.1927 1.7560 -0.0246 S 0 0 0 0 0 0 4.4528 1.0052 0.5856 O 0 0 0 0 0 0 2.9427 3.1244 0.7409 O 0 0 0 0 0 0 3.5572 2.1452 -1.5728 N 0 0 0 0 0 0 -6.7796 4.4336 1.2618 H 0 0 0 0 0 0 -5.3238 3.4596 1.0179 H 0 0 0 0 0 0 -6.2933 3.9753 -0.3809 H 0 0 0 0 0 0 -7.1982 2.0123 1.8019 H 0 0 0 0 0 0 -8.2195 2.6501 0.5091 H 0 0 0 0 0 0 -8.7102 0.3382 0.1557 H 0 0 0 0 0 0 -7.8454 -0.1160 -1.3185 H 0 0 0 0 0 0 -7.2344 -0.9680 1.5501 H 0 0 0 0 0 0 -7.4531 -2.0136 0.1180 H 0 0 0 0 0 0 -5.3732 -1.3242 -0.8320 H 0 0 0 0 0 0 -4.9491 -1.3372 0.8961 H 0 0 0 0 0 0 -5.0272 0.9802 1.0846 H 0 0 0 0 0 0 -4.7331 0.8185 -1.9636 H 0 0 0 0 0 0 -4.3671 2.2345 -0.9944 H 0 0 0 0 0 0 -3.0042 -0.3695 -0.8518 H 0 0 0 0 0 0 0.4321 2.3595 -0.3424 H 0 0 0 0 0 0 2.7456 -1.0783 0.3332 H 0 0 0 0 0 0 0.7705 -2.4114 0.3823 H 0 0 0 0 0 0 -2.9299 -3.2704 0.3071 H 0 0 0 0 0 0 -1.4697 -3.2909 1.3125 H 0 0 0 0 0 0 -1.3545 -3.5801 -0.4448 H 0 0 0 0 0 0 3.3412 2.9931 -1.8963 H 0 0 0 0 0 0 3.9944 1.5248 -2.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 3 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 12 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END $$$$ Molecule-053_Famotidine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 35 35 0 0 0 0 0 0 0 0999 V2000 2.3313 -1.4149 -0.4427 C 0 0 0 0 0 0 2.9143 -2.4175 -1.2113 C 0 0 0 0 0 0 2.3818 -3.1454 -1.6904 H 0 0 0 0 0 0 4.5068 -0.9131 -0.2784 C 0 0 0 0 0 0 -3.3601 0.8888 -0.1156 C 0 0 0 0 0 0 5.7363 0.8749 0.8409 C 0 0 0 0 0 0 -1.9191 0.6557 -0.3590 C 0 0 0 0 0 0 -1.4953 1.5057 -0.9014 H 0 0 0 0 0 0 -1.4175 0.5982 0.6085 H 0 0 0 0 0 0 0.8854 -1.2509 -0.2063 C 0 0 0 0 0 0 0.4680 -2.1865 0.1704 H 0 0 0 0 0 0 0.7277 -0.4725 0.5413 H 0 0 0 0 0 0 -1.6529 -0.6379 -1.1724 C 0 0 0 0 0 0 -1.9195 -1.5217 -0.5880 H 0 0 0 0 0 0 -2.2774 -0.6277 -2.0684 H 0 0 0 0 0 0 -6.4679 -0.9808 -0.0042 N 0 0 0 0 0 0 -7.0101 -0.6410 -0.6821 H 0 0 0 0 0 0 -6.3628 -1.8998 0.1105 H 0 0 0 0 0 0 3.2500 -0.5879 0.0715 N 0 0 0 0 0 0 5.6158 -0.2364 0.0866 N 0 0 0 0 0 0 -4.0565 0.0096 0.6317 N 0 0 0 0 0 0 -3.9597 1.9732 -0.6326 N 0 0 0 0 0 0 -3.4614 2.5985 -1.1821 H 0 0 0 0 0 0 -4.8926 2.1389 -0.4408 H 0 0 0 0 0 0 4.7064 1.5355 1.3853 N 0 0 0 0 0 0 4.8609 2.3297 1.9175 H 0 0 0 0 0 0 3.8074 1.2102 1.2400 H 0 0 0 0 0 0 6.9626 1.3554 1.0596 N 0 0 0 0 0 0 7.0824 2.1528 1.5954 H 0 0 0 0 0 0 7.7299 0.9031 0.6788 H 0 0 0 0 0 0 -6.3905 1.4760 0.8373 O 0 0 0 0 0 0 -5.9349 -0.5186 2.4698 O 0 0 0 0 0 0 4.6393 -2.3196 -1.2856 S 0 0 0 0 0 0 -5.7027 0.0513 1.0074 S 0 0 0 0 0 0 0.0615 -0.7771 -1.7469 S 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 4 19 2 0 0 0 4 20 1 0 0 0 4 33 1 0 0 0 5 7 1 0 0 0 5 21 2 0 0 0 5 22 1 0 0 0 6 20 2 0 0 0 6 25 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 31 34 2 0 0 0 32 34 2 0 0 0 M END $$$$ Molecule-054-Metaproterenol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 32 32 0 0 0 0 0 0 0 0999 V2000 -1.8906 0.8010 -1.0775 C 0 0 0 0 0 0 -1.4754 1.3177 -1.8565 H 0 0 0 0 0 0 -1.9627 0.1902 1.2751 C 0 0 0 0 0 0 -1.5989 0.2489 2.2293 H 0 0 0 0 0 0 -3.6017 -0.7340 -0.2725 C 0 0 0 0 0 0 -4.4125 -1.3291 -0.4519 H 0 0 0 0 0 0 -1.3496 0.9177 0.2263 C 0 0 0 0 0 0 -3.0796 -0.6298 1.0291 C 0 0 0 0 0 0 -3.0074 -0.0181 -1.3270 C 0 0 0 0 0 0 4.0166 -0.0675 0.3028 C 0 0 0 0 0 0 4.0967 0.9693 -0.0250 H 0 0 0 0 0 0 4.0338 -0.0916 1.3944 H 0 0 0 0 0 0 4.8888 -0.6052 -0.0747 H 0 0 0 0 0 0 2.6588 -2.2203 0.1006 C 0 0 0 0 0 0 3.5142 -2.7380 -0.3389 H 0 0 0 0 0 0 2.6709 -2.3769 1.1816 H 0 0 0 0 0 0 1.7474 -2.6644 -0.3055 H 0 0 0 0 0 0 2.7098 -0.7086 -0.2333 C 0 0 0 0 0 0 2.6914 -0.6132 -1.3244 H 0 0 0 0 0 0 -0.1638 1.7871 0.4863 C 0 0 0 0 0 0 0.0297 1.8644 1.5611 H 0 0 0 0 0 0 1.1360 1.2657 -0.1788 C 0 0 0 0 0 0 1.0051 1.2193 -1.2631 H 0 0 0 0 0 0 1.9341 1.9797 0.0357 H 0 0 0 0 0 0 1.5025 -0.0707 0.3541 N 0 0 0 0 0 0 0.7148 -0.6880 0.1415 H 0 0 0 0 0 0 -3.6445 -1.3138 2.0502 O 0 0 0 0 0 0 -4.4242 -1.8885 1.8978 H 0 0 0 0 0 0 -3.5038 -0.1095 -2.5820 O 0 0 0 0 0 0 -4.2834 -0.6726 -2.7731 H 0 0 0 0 0 0 -0.4312 3.1104 0.0204 O 0 0 0 0 0 0 -1.2321 3.4016 0.5072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 9 2 0 0 0 7 20 1 0 0 0 8 27 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 31 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-055-Cymarin Cerius2 10300711153D 1 1.00000 83 88 0 0 0 0 0 0 0 0999 V2000 -8.6103 -0.7496 3.2773 C 0 0 0 0 0 0 -7.5046 -0.8621 2.3641 O 0 0 0 0 0 0 -7.7982 -1.2876 1.0078 C 0 0 0 0 0 0 -6.4524 -1.7942 0.3934 C 0 0 0 0 0 0 -5.6662 -0.6979 -0.3902 C 0 0 0 0 0 0 -4.2519 -0.9754 -0.2914 O 0 0 0 0 0 0 -3.3516 -0.1384 -1.0595 C 0 0 0 0 0 0 -3.0806 1.2208 -0.3453 C 0 0 0 0 0 0 -1.6394 1.7431 -0.5841 C 0 0 0 0 0 0 -0.5101 0.7815 -0.0220 C 0 0 0 0 0 0 0.8508 1.0278 -0.8201 C 0 0 0 0 0 0 1.3529 2.5018 -0.9536 C 0 0 0 0 0 0 2.4876 2.5902 -2.0025 C 0 0 0 0 0 0 3.7216 1.6297 -1.7810 C 0 0 0 0 0 0 4.8007 2.0781 -0.6962 C 0 0 0 0 0 0 5.1631 0.7988 0.1120 C 0 0 0 0 0 0 4.5804 -0.3784 -0.6844 C 0 0 0 0 0 0 3.2741 0.1738 -1.3261 C 0 0 0 0 0 0 2.0531 0.1443 -0.3129 C 0 0 0 0 0 0 1.5732 -1.2889 0.1250 C 0 0 0 0 0 0 0.2534 -1.7249 -0.5493 C 0 0 0 0 0 0 -0.9430 -0.7633 -0.2106 C 0 0 0 0 0 0 -2.0420 -0.9450 -1.3167 C 0 0 0 0 0 0 4.5526 3.3024 0.1329 C 0 0 0 0 0 0 4.6564 4.6079 -0.3471 C 0 0 0 0 0 0 4.3932 5.4877 0.6883 C 0 0 0 0 0 0 4.3950 6.7355 0.6042 O 0 0 0 0 0 0 4.1379 4.7903 1.8145 O 0 0 0 0 0 0 4.2238 3.3819 1.5735 C 0 0 0 0 0 0 -5.9741 0.6138 0.1288 O 0 0 0 0 0 0 -7.3635 1.0269 0.0466 C 0 0 0 0 0 0 -8.3879 -0.1549 0.1124 C 0 0 0 0 0 0 -9.6840 0.2714 0.5447 O 0 0 0 0 0 0 -8.2072 -0.5597 4.2721 H 0 0 0 0 0 0 -9.2593 0.0854 3.0155 H 0 0 0 0 0 0 -9.1937 -1.6719 3.3170 H 0 0 0 0 0 0 -5.8238 -2.1952 1.1937 H 0 0 0 0 0 0 -6.6561 -2.6231 -0.2903 H 0 0 0 0 0 0 -3.7864 0.0647 -2.0459 H 0 0 0 0 0 0 -3.7938 1.9670 -0.7063 H 0 0 0 0 0 0 -3.2453 1.1098 0.7291 H 0 0 0 0 0 0 -1.5260 1.8656 -1.6658 H 0 0 0 0 0 0 -1.5613 2.7479 -0.1539 H 0 0 0 0 0 0 0.6332 0.7057 -1.8454 H 0 0 0 0 0 0 0.5488 3.1575 -1.2910 H 0 0 0 0 0 0 1.6986 2.8901 0.0020 H 0 0 0 0 0 0 2.8181 3.6262 -2.0808 H 0 0 0 0 0 0 2.0130 2.3617 -2.9632 H 0 0 0 0 0 0 4.4486 1.5813 -3.1857 C 0 0 0 0 0 0 6.2448 0.6837 0.2331 H 0 0 0 0 0 0 4.7165 0.7933 1.1078 H 0 0 0 0 0 0 5.2891 -0.6882 -1.4576 H 0 0 0 0 0 0 4.4227 -1.2365 -0.0306 H 0 0 0 0 0 0 2.9199 -0.6496 -2.4466 O 0 0 0 0 0 0 2.3229 -2.0505 -0.0904 H 0 0 0 0 0 0 1.4173 -1.3074 1.2084 H 0 0 0 0 0 0 0.4327 -1.7560 -1.6281 H 0 0 0 0 0 0 0.0173 -2.7493 -0.2440 H 0 0 0 0 0 0 -2.2939 -2.0039 -1.4333 H 0 0 0 0 0 0 -1.6233 -0.6199 -2.2743 H 0 0 0 0 0 0 4.8927 4.8800 -1.3028 H 0 0 0 0 0 0 3.2747 2.8957 1.8030 H 0 0 0 0 0 0 5.0208 2.9564 2.1869 H 0 0 0 0 0 0 -7.5518 1.9260 -1.1991 C 0 0 0 0 0 0 2.8268 -1.5577 -2.0916 H 0 0 0 0 0 0 5.3281 0.9360 -3.1663 H 0 0 0 0 0 0 3.7899 1.2060 -3.9721 H 0 0 0 0 0 0 4.7797 2.5804 -3.4807 H 0 0 0 0 0 0 -9.9771 0.9404 -0.1100 H 0 0 0 0 0 0 -6.8415 2.7547 -1.1675 H 0 0 0 0 0 0 -7.3785 1.3563 -2.1135 H 0 0 0 0 0 0 -8.5623 2.3377 -1.2248 H 0 0 0 0 0 0 -0.3889 1.1147 1.4150 C 0 0 0 0 0 0 0.5825 1.6415 1.9366 O 0 0 0 0 0 0 -1.5253 -1.2966 0.9923 O 0 0 0 0 0 0 -1.1515 0.9352 2.0234 H 0 0 0 0 0 0 -1.9449 -2.1484 0.7429 H 0 0 0 0 0 0 2.4168 0.6097 0.6048 H 0 0 0 0 0 0 5.7362 2.3351 -1.2074 H 0 0 0 0 0 0 -7.5298 1.6546 0.9269 H 0 0 0 0 0 0 -8.5263 -0.5705 -0.8909 H 0 0 0 0 0 0 -8.4977 -2.1308 1.0262 H 0 0 0 0 0 0 -5.9590 -0.7486 -1.4457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 14 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 11 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 10 1 0 0 0 22 23 1 0 0 0 23 7 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 24 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 3 1 0 0 0 32 33 1 0 0 0 33 69 1 0 0 0 49 66 1 0 0 0 49 67 1 0 0 0 49 68 1 0 0 0 54 65 1 0 0 0 64 70 1 0 0 0 64 71 1 0 0 0 64 72 1 0 0 0 73 10 1 0 0 0 73 76 1 0 0 0 74 73 2 0 0 0 75 22 1 0 0 0 75 77 1 0 0 0 78 19 1 0 0 0 79 15 1 0 0 0 80 31 1 0 0 0 81 32 1 0 0 0 82 3 1 0 0 0 83 5 1 0 0 0 M END $$$$ Molecule-056-Rimiterol Cerius2 10300711153D 1 1.00000 33 34 0 0 0 0 0 0 0 0999 V2000 -1.1299 -0.2434 -1.4835 C 0 0 0 0 0 0 0.2877 -0.0827 -0.8458 C 0 0 0 0 0 0 0.6916 1.4002 -0.5722 C 0 0 0 0 0 0 2.0603 1.4894 0.1508 C 0 0 0 0 0 0 2.0789 0.6135 1.4289 C 0 0 0 0 0 0 1.6438 -0.8386 1.1125 C 0 0 0 0 0 0 0.3370 -0.8722 0.4134 N 0 0 0 0 0 0 -1.2388 0.3947 -2.8324 C 0 0 0 0 0 0 -2.0054 1.5651 -3.0584 C 0 0 0 0 0 0 -2.0677 2.1531 -4.3347 C 0 0 0 0 0 0 -1.3663 1.5814 -5.4094 C 0 0 0 0 0 0 -1.4282 2.1644 -6.6277 O 0 0 0 0 0 0 -0.6063 0.4120 -5.2103 C 0 0 0 0 0 0 0.0683 -0.1502 -6.2422 O 0 0 0 0 0 0 -0.5481 -0.1733 -3.9317 C 0 0 0 0 0 0 -2.1441 0.1949 -0.5718 O 0 0 0 0 0 0 0.7561 1.9507 -1.5142 H 0 0 0 0 0 0 -0.0646 1.8840 0.0511 H 0 0 0 0 0 0 2.8522 1.1587 -0.5276 H 0 0 0 0 0 0 2.2634 2.5293 0.4203 H 0 0 0 0 0 0 3.0850 0.6095 1.8561 H 0 0 0 0 0 0 1.3977 1.0395 2.1710 H 0 0 0 0 0 0 2.4022 -1.3326 0.4986 H 0 0 0 0 0 0 1.5517 -1.3995 2.0452 H 0 0 0 0 0 0 -2.5234 2.0077 -2.2968 H 0 0 0 0 0 0 -2.6224 2.9996 -4.4814 H 0 0 0 0 0 0 0.0064 -1.0237 -3.8071 H 0 0 0 0 0 0 -1.3201 -1.3134 -1.6147 H 0 0 0 0 0 0 -0.3581 -0.4652 1.0443 H 0 0 0 0 0 0 -0.9317 1.7640 -7.3726 H 0 0 0 0 0 0 0.5970 -0.9652 -6.1104 H 0 0 0 0 0 0 -1.9654 1.1439 -0.4101 H 0 0 0 0 0 0 1.0211 -0.5171 -1.5338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 8 1 0 0 0 1 16 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 2 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 31 1 0 0 0 15 8 1 0 0 0 15 27 1 0 0 0 16 32 1 0 0 0 33 2 1 0 0 0 M END $$$$ Molecule-057-Atenolol Cerius2 10300711153D 1 1.00000 37 37 0 0 0 0 0 0 0 0999 V2000 -8.1159 -0.4418 0.7516 C 0 0 0 0 0 0 -7.2992 -1.0941 -0.3873 C 0 0 0 0 0 0 -7.9926 -0.9106 -1.7597 C 0 0 0 0 0 0 -5.9616 -0.4600 -0.3735 N 0 5 0 0 0 0 -4.8558 -1.2129 -1.0555 C 0 0 0 0 0 0 -3.4580 -0.5330 -0.9401 C 0 0 0 0 0 0 -2.4912 -1.3007 -1.6955 O 0 5 0 0 0 0 -2.9990 -0.3715 0.5387 C 0 0 0 0 0 0 -2.0522 0.6855 0.7966 O 0 0 0 0 0 0 -0.7043 0.7142 0.6013 C 0 0 0 0 0 0 -0.0276 1.8660 1.0418 C 0 0 0 0 0 0 1.3715 1.9612 0.9358 C 0 0 0 0 0 0 2.1348 0.9063 0.3766 C 0 0 0 0 0 0 3.6239 0.9352 0.2566 C 0 0 0 0 0 0 4.3439 2.0005 0.9802 C 0 0 0 0 0 0 5.0274 1.7434 1.9969 O 0 0 0 0 0 0 4.3012 3.2689 0.5475 N 0 6 0 0 0 0 1.4412 -0.2336 -0.0952 C 0 0 0 0 0 0 0.0430 -0.3341 0.0240 C 0 0 0 0 0 0 -7.6073 -0.5941 1.7056 H 0 0 0 0 0 0 -8.2206 0.6316 0.5810 H 0 0 0 0 0 0 -9.1091 -0.8898 0.8150 H 0 0 0 0 0 0 -7.2148 -2.1635 -0.1667 H 0 0 0 0 0 0 -7.4478 -1.4505 -2.5343 H 0 0 0 0 0 0 -9.0114 -1.3005 -1.7274 H 0 0 0 0 0 0 -8.0254 0.1469 -2.0283 H 0 0 0 0 0 0 -4.7761 -2.2177 -0.6344 H 0 0 0 0 0 0 -5.0803 -1.3115 -2.1187 H 0 0 0 0 0 0 -3.8698 -0.1303 1.1498 H 0 0 0 0 0 0 -2.6009 -1.3202 0.9001 H 0 0 0 0 0 0 -0.5551 2.6396 1.4517 H 0 0 0 0 0 0 1.8282 2.8138 1.2690 H 0 0 0 0 0 0 4.0135 -0.0201 0.6154 H 0 0 0 0 0 0 3.8883 1.0222 -0.7982 H 0 0 0 0 0 0 1.9532 -1.0087 -0.5240 H 0 0 0 0 0 0 -0.4229 -1.1780 -0.3090 H 0 0 0 0 0 0 -3.5387 0.4604 -1.3853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 10 1 0 0 0 19 36 1 0 0 0 37 6 1 0 0 0 M CHG 3 4 -1 7 -1 17 -2 M END $$$$ Molecule-058-Cefpodoxime_proxetil Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 64 66 0 0 0 0 0 0 0 0999 V2000 -7.1116 -1.1581 0.5215 C 0 0 0 0 0 0 -8.3026 -0.7341 -0.0814 C 0 0 0 0 0 0 -8.4100 0.1275 -0.6098 H 0 0 0 0 0 0 -8.5879 -2.7812 1.0367 C 0 0 0 0 0 0 0.7529 -2.3791 -0.8182 C 0 0 0 0 0 0 0.6720 -1.2050 -0.0021 C 0 0 0 0 0 0 -5.8445 -0.5131 0.5078 C 0 0 0 0 0 0 -4.7194 -1.0197 1.2091 C 0 0 0 0 0 0 -1.1144 -0.0929 1.4008 C 0 0 0 0 0 0 1.6987 -0.2209 0.0523 C 0 0 0 0 0 0 5.1475 2.3490 0.2858 C 0 0 0 0 0 0 6.4180 5.2065 0.8824 C 0 0 0 0 0 0 7.0701 5.9499 1.3455 H 0 0 0 0 0 0 6.9087 4.8226 -0.0129 H 0 0 0 0 0 0 5.4884 5.6971 0.5878 H 0 0 0 0 0 0 7.3866 3.3073 2.3366 C 0 0 0 0 0 0 7.9048 2.8666 1.4837 H 0 0 0 0 0 0 8.0704 3.9901 2.8451 H 0 0 0 0 0 0 7.1145 2.5096 3.0302 H 0 0 0 0 0 0 3.6577 1.4213 -2.3796 C 0 0 0 0 0 0 3.4794 0.7094 -3.1877 H 0 0 0 0 0 0 2.8021 2.0952 -2.3094 H 0 0 0 0 0 0 4.5467 2.0044 -2.6219 H 0 0 0 0 0 0 -2.2961 -0.8956 1.7160 C 0 0 0 0 0 0 -2.3728 -1.0686 2.7931 H 0 0 0 0 0 0 6.1131 4.0623 1.8813 C 0 0 0 0 0 0 5.6764 4.5222 2.7728 H 0 0 0 0 0 0 -1.5224 -2.0119 0.9518 C 0 0 0 0 0 0 2.0208 -2.8775 -1.4292 C 0 0 0 0 0 0 2.8743 -2.6357 -0.7911 H 0 0 0 0 0 0 2.0003 -3.9694 -1.5048 H 0 0 0 0 0 0 3.8443 0.6713 -1.0430 C 0 0 0 0 0 0 4.7162 0.0143 -1.1185 H 0 0 0 0 0 0 -0.4535 -3.2268 -1.1115 C 0 0 0 0 0 0 -0.4950 -3.4299 -2.1840 H 0 0 0 0 0 0 -0.3420 -4.1832 -0.5959 H 0 0 0 0 0 0 3.3594 -2.6660 -3.4368 C 0 0 0 0 0 0 4.2457 -2.3398 -2.8880 H 0 0 0 0 0 0 3.4077 -3.7443 -3.6034 H 0 0 0 0 0 0 3.3576 -2.1693 -4.4071 H 0 0 0 0 0 0 -5.9500 2.5161 -1.5981 C 0 0 0 0 0 0 -5.6557 3.2584 -0.8547 H 0 0 0 0 0 0 -5.1034 2.2973 -2.2509 H 0 0 0 0 0 0 -6.7682 2.9166 -2.1964 H 0 0 0 0 0 0 -3.5052 -0.4170 1.1145 N 0 0 0 0 0 0 -3.4453 0.3855 0.5715 H 0 0 0 0 0 0 -7.3356 -2.3275 1.1462 N 0 0 0 0 0 0 -5.6003 0.6291 -0.1853 N 0 0 0 0 0 0 -8.9745 -3.9331 1.5967 N 0 0 0 0 0 0 -8.3367 -4.4611 2.1011 H 0 0 0 0 0 0 -9.8892 -4.2392 1.4981 H 0 0 0 0 0 0 -0.4809 -1.0690 0.7285 N 0 0 0 0 0 0 -4.7970 -2.0413 1.9343 O 0 0 0 0 0 0 -0.8655 1.1093 1.6391 O 0 0 0 0 0 0 1.7044 0.6500 0.9512 O 0 0 0 0 0 0 6.1494 2.2944 -0.4650 O 0 0 0 0 0 0 2.7023 -0.1849 -0.8708 O 0 0 0 0 0 0 5.1111 3.1602 1.3761 O 0 0 0 0 0 0 4.0496 1.5850 0.0466 O 0 0 0 0 0 0 2.1537 -2.3018 -2.7434 O 0 0 0 0 0 0 -6.3896 1.3258 -0.9515 O 0 0 0 0 0 0 -9.6625 -1.7842 0.1256 S 0 0 0 0 0 0 -2.0814 -2.5555 -0.6750 S 0 0 0 0 0 0 -1.2200 -2.8440 1.5982 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 62 1 0 0 0 4 47 2 0 0 0 4 49 1 0 0 0 4 62 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 48 2 0 0 0 8 45 1 0 0 0 8 53 2 0 0 0 9 24 1 0 0 0 9 52 1 0 0 0 9 54 2 0 0 0 10 55 2 0 0 0 10 57 1 0 0 0 11 56 2 0 0 0 11 58 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 26 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 32 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 24 45 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 28 52 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 60 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 63 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 37 60 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 41 61 1 0 0 0 45 46 1 0 0 0 48 61 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 64 28 1 0 0 0 M END $$$$ Molecule-059-Guanoxan Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 28 29 0 0 0 0 0 0 0 0999 V2000 4.5549 -0.5798 0.4349 C 0 0 0 0 0 0 5.4798 -1.0029 0.5427 H 0 0 0 0 0 0 4.4174 0.8222 0.4433 C 0 0 0 0 0 0 5.2416 1.4157 0.5598 H 0 0 0 0 0 0 3.4202 -1.4000 0.2827 C 0 0 0 0 0 0 3.5178 -2.4174 0.2837 H 0 0 0 0 0 0 3.1467 1.4087 0.2873 C 0 0 0 0 0 0 3.0471 2.4259 0.2869 H 0 0 0 0 0 0 2.1477 -0.8171 0.1397 C 0 0 0 0 0 0 2.0137 0.5915 0.1205 C 0 0 0 0 0 0 -3.8306 -0.0654 -0.0000 C 0 0 0 0 0 0 -0.3629 0.3728 -0.5024 C 0 0 0 0 0 0 -0.2887 0.2789 -1.5904 H 0 0 0 0 0 0 -1.6603 1.1441 -0.1571 C 0 0 0 0 0 0 -1.7153 1.2843 0.9248 H 0 0 0 0 0 0 -1.6071 2.1380 -0.6071 H 0 0 0 0 0 0 -0.3035 -1.0610 0.1070 C 0 0 0 0 0 0 -0.5899 -1.0299 1.1608 H 0 0 0 0 0 0 -0.9880 -1.7302 -0.4179 H 0 0 0 0 0 0 -4.8320 -0.6228 -0.6876 N 0 0 0 0 0 0 -4.8141 -0.6168 -1.6554 H 0 0 0 0 0 0 -3.9071 -0.1039 1.3360 N 0 0 0 0 0 0 -4.6719 -0.5245 1.7567 H 0 0 0 0 0 0 -3.2086 0.2835 1.8810 H 0 0 0 0 0 0 -2.8158 0.4891 -0.6934 N 0 0 0 0 0 0 -2.8791 0.4404 -1.6599 H 0 0 0 0 0 0 1.0330 -1.5942 0.0259 O 0 0 0 0 0 0 0.7787 1.1394 -0.0630 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 20 2 0 0 0 11 22 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 M END $$$$ Molecule-060-Trandolapril Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 65 67 0 0 0 0 0 0 0 0999 V2000 4.5219 5.5517 0.5369 C 0 0 0 0 0 0 4.7610 6.5174 0.2981 H 0 0 0 0 0 0 3.1817 5.1935 0.7666 C 0 0 0 0 0 0 2.4446 5.8984 0.6952 H 0 0 0 0 0 0 5.5334 4.5801 0.6377 C 0 0 0 0 0 0 6.5086 4.8398 0.4718 H 0 0 0 0 0 0 2.8538 3.8656 1.0972 C 0 0 0 0 0 0 1.8733 3.6271 1.2671 H 0 0 0 0 0 0 5.2047 3.2511 0.9667 C 0 0 0 0 0 0 5.9565 2.5606 1.0338 H 0 0 0 0 0 0 3.8596 2.8742 1.1985 C 0 0 0 0 0 0 -0.4247 -2.0119 -0.7727 C 0 0 0 0 0 0 -3.2529 -3.4081 -0.5846 C 0 0 0 0 0 0 1.2208 -0.8127 1.7905 C 0 0 0 0 0 0 0.9955 -1.4316 -2.7479 C 0 0 0 0 0 0 1.8001 -0.7802 -3.0952 H 0 0 0 0 0 0 1.2899 -2.4689 -2.9238 H 0 0 0 0 0 0 0.1032 -1.2159 -3.3395 H 0 0 0 0 0 0 0.0559 -3.8088 3.7157 C 0 0 0 0 0 0 -0.2278 -4.3656 2.8204 H 0 0 0 0 0 0 1.0501 -4.1292 4.0325 H 0 0 0 0 0 0 -0.6575 -4.0314 4.5112 H 0 0 0 0 0 0 3.4977 1.4725 1.5497 C 0 0 0 0 0 0 2.8889 1.4915 2.4568 H 0 0 0 0 0 0 4.3956 0.8936 1.7842 H 0 0 0 0 0 0 -3.6584 2.2454 -0.5697 C 0 0 0 0 0 0 -2.8126 2.7584 -0.1024 H 0 0 0 0 0 0 -4.4502 2.9869 -0.7068 H 0 0 0 0 0 0 -3.1902 1.7240 -1.9640 C 0 0 0 0 0 0 -4.0720 1.3671 -2.5041 H 0 0 0 0 0 0 -2.7764 2.5559 -2.5409 H 0 0 0 0 0 0 -4.1587 1.1152 0.3918 C 0 0 0 0 0 0 -3.8328 1.3403 1.4110 H 0 0 0 0 0 0 -5.2521 1.0893 0.3939 H 0 0 0 0 0 0 -3.6083 -1.4320 0.9689 C 0 0 0 0 0 0 -3.2256 -1.0847 1.9337 H 0 0 0 0 0 0 -4.6007 -1.8687 1.1146 H 0 0 0 0 0 0 2.7342 0.7476 0.4028 C 0 0 0 0 0 0 1.8605 1.3382 0.1177 H 0 0 0 0 0 0 3.3970 0.7063 -0.4667 H 0 0 0 0 0 0 -2.1407 0.5606 -1.8787 C 0 0 0 0 0 0 -2.3333 -0.1560 -2.6818 H 0 0 0 0 0 0 -1.1580 0.9953 -2.0581 H 0 0 0 0 0 0 -3.6263 -0.2808 -0.0414 C 0 0 0 0 0 0 -4.2568 -0.6120 -0.8773 H 0 0 0 0 0 0 0.7251 -1.1835 -1.2426 C 0 0 0 0 0 0 0.5048 -0.1280 -1.1275 H 0 0 0 0 0 0 2.2834 -0.7081 0.7548 C 0 0 0 0 0 0 3.1574 -1.2064 1.1818 H 0 0 0 0 0 0 -2.6025 -2.4072 0.3052 C 0 0 0 0 0 0 -2.0925 -2.9468 1.1103 H 0 0 0 0 0 0 -2.1497 -0.1926 -0.5038 C 0 0 0 0 0 0 0.0579 -2.2995 3.4181 C 0 0 0 0 0 0 -0.9445 -1.9872 3.1177 H 0 0 0 0 0 0 0.3413 -1.7491 4.3193 H 0 0 0 0 0 0 1.9683 -1.4929 -0.4751 N 0 0 0 0 0 0 2.7617 -1.3738 -1.1095 H 0 0 0 0 0 0 -1.6622 -1.5504 -0.3944 N 0 0 0 0 0 0 -3.8905 -3.0533 -1.7214 O 0 0 0 0 0 0 -4.3009 -3.7517 -2.2716 H 0 0 0 0 0 0 -0.2027 -3.2464 -0.7066 O 0 0 0 0 0 0 -3.2371 -4.6275 -0.3041 O 0 0 0 0 0 0 0.5428 0.1838 2.1388 O 0 0 0 0 0 0 0.9956 -2.0221 2.3711 O 0 0 0 0 0 0 -1.5828 0.4059 0.2204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 12 46 1 0 0 0 12 58 1 0 0 0 12 61 2 0 0 0 13 50 1 0 0 0 13 59 1 0 0 0 13 62 2 0 0 0 14 48 1 0 0 0 14 63 2 0 0 0 14 64 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 41 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 44 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 44 1 0 0 0 35 50 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 48 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 52 1 0 0 0 44 45 1 0 0 0 44 52 1 0 0 0 46 47 1 0 0 0 46 56 1 0 0 0 48 49 1 0 0 0 48 56 1 0 0 0 50 51 1 0 0 0 50 58 1 0 0 0 52 58 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 64 1 0 0 0 56 57 1 0 0 0 59 60 1 0 0 0 65 52 1 0 0 0 M END $$$$ Molecule-061_Metformin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 20 19 0 0 0 0 0 0 0 0999 V2000 2.3456 0.0639 0.2161 C 0 0 0 0 0 0 -0.0598 0.5361 0.0389 C 0 0 0 0 0 0 -2.4901 0.8302 -0.1434 C 0 0 0 0 0 0 -3.4274 0.2761 -0.2253 H 0 0 0 0 0 0 -2.5622 1.4495 0.7537 H 0 0 0 0 0 0 -2.4255 1.4805 -1.0189 H 0 0 0 0 0 0 -1.4861 -1.4565 -0.1059 C 0 0 0 0 0 0 -2.5273 -1.7738 -0.1918 H 0 0 0 0 0 0 -0.9533 -1.8729 -0.9640 H 0 0 0 0 0 0 -1.0901 -1.9039 0.8088 H 0 0 0 0 0 0 2.8389 1.3074 0.2758 N 0 0 0 0 0 0 2.2232 2.0503 0.2413 H 0 0 0 0 0 0 0.0896 1.8759 0.0738 N 0 0 0 0 0 0 -0.6839 2.4543 0.0242 H 0 0 0 0 0 0 3.2276 -0.9384 0.2666 N 0 0 0 0 0 0 4.1729 -0.7396 0.3429 H 0 0 0 0 0 0 2.9259 -1.8577 0.2273 H 0 0 0 0 0 0 1.0391 -0.2615 0.1097 N 0 0 0 0 0 0 0.8645 -1.2098 0.0797 H 0 0 0 0 0 0 -1.3147 -0.0168 -0.0675 N 0 0 0 0 0 0 1 11 2 0 0 0 1 15 1 0 0 0 1 18 1 0 0 0 2 13 2 0 0 0 2 18 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 20 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 M END $$$$ Molecule-062-Eflornithine Cerius2 10300711153D 1 1.00000 24 23 0 0 0 0 0 0 0 0999 V2000 -0.7112 0.2037 -0.9733 N 0 0 0 0 0 0 0.5004 -0.2533 -0.2829 C 0 0 0 0 0 0 1.4967 0.9186 -0.1032 C 0 0 0 0 0 0 2.7204 0.6383 0.8231 C 0 0 0 0 0 0 3.8509 -0.3206 0.2995 C 0 0 0 0 0 0 4.3337 0.2031 -1.0015 N 0 0 0 0 0 0 5.0642 -0.3382 1.2920 C 0 0 0 0 0 0 5.6267 0.9072 1.4558 F 0 0 0 0 0 0 6.0725 -1.1709 0.8588 F 0 0 0 0 0 0 3.3572 -1.7230 0.1635 C 0 0 0 0 0 0 3.4002 -2.4107 -1.0014 O 0 0 0 0 0 0 2.8793 -2.3271 1.1506 O 0 0 0 0 0 0 -1.3413 -0.5990 -1.0419 H 0 0 0 0 0 0 -1.1686 0.8868 -0.3650 H 0 0 0 0 0 0 0.2166 -0.6649 0.6884 H 0 0 0 0 0 0 0.9439 -1.0440 -0.8879 H 0 0 0 0 0 0 1.8411 1.2496 -1.0857 H 0 0 0 0 0 0 0.9436 1.7538 0.3376 H 0 0 0 0 0 0 3.1750 1.6142 1.0187 H 0 0 0 0 0 0 2.3485 0.2759 1.7863 H 0 0 0 0 0 0 5.1069 -0.3915 -1.3110 H 0 0 0 0 0 0 3.5791 0.1022 -1.6837 H 0 0 0 0 0 0 4.7463 -0.6844 2.2788 H 0 0 0 0 0 0 3.7666 -2.0058 -1.8131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 24 1 0 0 0 M END $$$$ Molecule-063-Valsartan Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 61 63 0 0 0 0 0 0 0 0999 V2000 6.2096 2.6950 -0.7021 C 0 0 0 0 0 0 6.4027 3.6143 -1.1069 H 0 0 0 0 0 0 7.2668 1.8788 -0.2779 C 0 0 0 0 0 0 8.2318 2.2045 -0.3720 H 0 0 0 0 0 0 2.4238 0.3904 -0.9734 C 0 0 0 0 0 0 2.8186 0.4267 -1.9175 H 0 0 0 0 0 0 2.6583 0.5882 1.4396 C 0 0 0 0 0 0 3.2241 0.7739 2.2728 H 0 0 0 0 0 0 1.0603 0.0813 -0.8143 C 0 0 0 0 0 0 0.4984 -0.0944 -1.6489 H 0 0 0 0 0 0 1.2957 0.2766 1.5951 C 0 0 0 0 0 0 0.9076 0.2408 2.5410 H 0 0 0 0 0 0 4.8857 2.2502 -0.5632 C 0 0 0 0 0 0 4.1300 2.8716 -0.8687 H 0 0 0 0 0 0 7.0001 0.6134 0.2709 C 0 0 0 0 0 0 7.8001 0.0434 0.5596 H 0 0 0 0 0 0 3.2365 0.6498 0.1526 C 0 0 0 0 0 0 0.4716 0.0292 0.4706 C 0 0 0 0 0 0 4.5988 0.9817 -0.0008 C 0 0 0 0 0 0 5.6726 0.1309 0.4101 C 0 0 0 0 0 0 5.4899 -1.1717 0.9320 C 0 0 0 0 0 0 -2.4660 0.2433 -1.2914 C 0 0 0 0 0 0 -0.9496 2.6871 1.0047 C 0 0 0 0 0 0 -4.5279 -4.4176 -1.0546 C 0 0 0 0 0 0 -4.4748 -5.4197 -1.4846 H 0 0 0 0 0 0 -4.3234 -4.4876 0.0157 H 0 0 0 0 0 0 -5.5388 -4.0310 -1.1989 H 0 0 0 0 0 0 -4.7521 1.8638 0.5951 C 0 0 0 0 0 0 -5.6071 2.0653 1.2445 H 0 0 0 0 0 0 -4.8087 2.5533 -0.2495 H 0 0 0 0 0 0 -4.8415 0.8426 0.2210 H 0 0 0 0 0 0 -3.4111 1.1151 2.6132 C 0 0 0 0 0 0 -4.2464 1.3555 3.2747 H 0 0 0 0 0 0 -3.5120 0.0720 2.3082 H 0 0 0 0 0 0 -2.4933 1.2284 3.1899 H 0 0 0 0 0 0 -2.4760 -1.1271 -1.8813 C 0 0 0 0 0 0 -1.4778 -1.5635 -1.8502 H 0 0 0 0 0 0 -2.7438 -1.0723 -2.9418 H 0 0 0 0 0 0 -3.4947 -3.4983 -1.7436 C 0 0 0 0 0 0 -2.4994 -3.9304 -1.6070 H 0 0 0 0 0 0 -3.7110 -3.4739 -2.8153 H 0 0 0 0 0 0 -3.5096 -2.0524 -1.1801 C 0 0 0 0 0 0 -4.5098 -1.6295 -1.3170 H 0 0 0 0 0 0 -3.3090 -2.0911 -0.1066 H 0 0 0 0 0 0 -3.4182 2.0573 1.3751 C 0 0 0 0 0 0 -3.4663 3.0788 1.7706 H 0 0 0 0 0 0 -2.1417 1.9825 0.4439 C 0 0 0 0 0 0 -2.3784 2.6636 -0.3799 H 0 0 0 0 0 0 -0.9803 -0.2723 0.6354 C 0 0 0 0 0 0 -1.1022 -1.3184 0.3622 H 0 0 0 0 0 0 -1.2428 -0.2493 1.6916 H 0 0 0 0 0 0 4.4126 -1.9615 0.8394 N 0 0 0 0 0 0 3.5854 -1.7343 0.3893 H 0 0 0 0 0 0 6.3876 -1.8936 1.6217 N 0 0 0 0 0 0 4.6424 -3.0784 1.4387 N 0 0 0 0 0 0 5.8450 -3.0315 1.9124 N 0 0 0 0 0 0 -1.8692 0.6322 -0.1043 N 0 0 0 0 0 0 -0.8059 2.9780 2.3158 O 0 0 0 0 0 0 0.0032 3.4457 2.6087 H 0 0 0 0 0 0 -3.1027 1.0779 -1.9801 O 0 0 0 0 0 0 -0.0181 3.0649 0.2579 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 13 2 0 0 0 3 4 1 0 0 0 3 15 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 17 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 18 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 52 1 0 0 0 21 54 2 0 0 0 22 36 1 0 0 0 22 57 1 0 0 0 22 60 2 0 0 0 23 47 1 0 0 0 23 58 1 0 0 0 23 61 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 39 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 45 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 45 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 42 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 47 48 1 0 0 0 47 57 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 57 1 0 0 0 52 53 1 0 0 0 52 55 1 0 0 0 54 56 1 0 0 0 55 56 2 0 0 0 58 59 1 0 0 0 M END $$$$ Molecule-064-Dipyridamole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 76 79 0 0 0 0 0 0 0 0999 V2000 -0.2719 -0.6826 0.5504 C 0 0 0 0 0 0 0.3123 0.6054 0.6194 C 0 0 0 0 0 0 0.5927 -1.7966 0.4964 C 0 0 0 0 0 0 -0.5635 1.7193 0.6571 C 0 0 0 0 0 0 -2.4683 0.2512 0.5458 C 0 0 0 0 0 0 2.5095 -0.3588 0.5680 C 0 0 0 0 0 0 -1.8709 -4.9363 -0.2333 C 0 0 0 0 0 0 -2.4040 -4.1958 -0.8378 H 0 0 0 0 0 0 -2.4400 -5.8688 -0.2773 H 0 0 0 0 0 0 1.4187 5.3830 0.1243 C 0 0 0 0 0 0 2.2665 5.8297 -0.4017 H 0 0 0 0 0 0 0.9250 6.1720 0.6989 H 0 0 0 0 0 0 -0.4661 -5.1542 -0.8482 C 0 0 0 0 0 0 0.0485 -5.9437 -0.2929 H 0 0 0 0 0 0 -0.5604 -5.4818 -1.8871 H 0 0 0 0 0 0 -1.7903 -4.4344 1.2388 C 0 0 0 0 0 0 -2.6334 -3.7673 1.4293 H 0 0 0 0 0 0 -1.8999 -5.2870 1.9151 H 0 0 0 0 0 0 0.4221 4.7920 -0.9059 C 0 0 0 0 0 0 -0.0078 5.6005 -1.5029 H 0 0 0 0 0 0 0.9579 4.1201 -1.5828 H 0 0 0 0 0 0 1.9280 4.2832 1.0899 C 0 0 0 0 0 0 2.5523 3.5886 0.5276 H 0 0 0 0 0 0 2.5429 4.7352 1.8722 H 0 0 0 0 0 0 0.3650 -3.8417 -0.7781 C 0 0 0 0 0 0 1.4264 -4.0895 -0.8717 H 0 0 0 0 0 0 0.0887 -3.2276 -1.6421 H 0 0 0 0 0 0 -0.4639 -3.6975 1.5885 C 0 0 0 0 0 0 -0.6565 -2.9835 2.3971 H 0 0 0 0 0 0 0.2495 -4.4293 1.9797 H 0 0 0 0 0 0 -0.7131 4.0038 -0.2018 C 0 0 0 0 0 0 -1.3486 4.7004 0.3527 H 0 0 0 0 0 0 -1.3367 3.5472 -0.9780 H 0 0 0 0 0 0 0.7507 3.5044 1.7332 C 0 0 0 0 0 0 1.1546 2.6999 2.3547 H 0 0 0 0 0 0 0.2088 4.1761 2.4057 H 0 0 0 0 0 0 -4.3909 -1.1319 -0.0809 C 0 0 0 0 0 0 -5.4752 -1.1741 0.0621 H 0 0 0 0 0 0 -3.9889 -2.0049 0.4371 H 0 0 0 0 0 0 -4.7282 1.0988 1.0092 C 0 0 0 0 0 0 -4.2107 1.8200 1.6495 H 0 0 0 0 0 0 -5.4797 0.6260 1.6484 H 0 0 0 0 0 0 4.4727 1.0858 0.2882 C 0 0 0 0 0 0 5.5545 1.0737 0.4550 H 0 0 0 0 0 0 4.0767 1.8278 0.9844 H 0 0 0 0 0 0 4.7557 -1.3285 0.8732 C 0 0 0 0 0 0 4.2261 -2.1560 1.3543 H 0 0 0 0 0 0 5.5152 -1.0129 1.5949 H 0 0 0 0 0 0 -4.1224 -1.2793 -1.5981 C 0 0 0 0 0 0 -4.4985 -0.4027 -2.1292 H 0 0 0 0 0 0 -3.0521 -1.3736 -1.7905 H 0 0 0 0 0 0 -5.4476 1.8901 -0.1070 C 0 0 0 0 0 0 -4.7114 2.4182 -0.7173 H 0 0 0 0 0 0 -6.0179 1.2140 -0.7464 H 0 0 0 0 0 0 4.2453 1.5644 -1.1668 C 0 0 0 0 0 0 4.6430 0.8272 -1.8668 H 0 0 0 0 0 0 3.1816 1.6990 -1.3690 H 0 0 0 0 0 0 5.4622 -1.8875 -0.3831 C 0 0 0 0 0 0 4.7163 -2.2561 -1.0910 H 0 0 0 0 0 0 6.0528 -1.1070 -0.8659 H 0 0 0 0 0 0 -1.6234 -0.8119 0.5164 N 0 0 0 0 0 0 1.6693 0.7129 0.6242 N 0 0 0 0 0 0 1.9336 -1.5889 0.5000 N 0 0 0 0 0 0 -1.9041 1.4860 0.6160 N 0 0 0 0 0 0 0.1490 -3.0792 0.4343 N 0 0 0 0 0 0 -0.1692 3.0251 0.7214 N 0 0 0 0 0 0 -3.8258 0.0834 0.4878 N 0 0 0 0 0 0 3.8730 -0.2100 0.5687 N 0 0 0 0 0 0 -4.7814 -2.4413 -2.0961 O 0 0 0 0 0 0 -4.6043 -2.4543 -3.0617 H 0 0 0 0 0 0 -6.3483 2.8344 0.4671 O 0 0 0 0 0 0 -6.7675 3.2936 -0.2927 H 0 0 0 0 0 0 4.9078 2.8080 -1.3788 O 0 0 0 0 0 0 4.7430 3.0331 -2.3196 H 0 0 0 0 0 0 6.3354 -2.9554 -0.0213 O 0 0 0 0 0 0 6.7428 -3.2581 -0.8616 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 61 1 0 0 0 2 4 1 0 0 0 2 62 1 0 0 0 3 63 2 0 0 0 3 65 1 0 0 0 4 64 2 0 0 0 4 66 1 0 0 0 5 61 2 0 0 0 5 64 1 0 0 0 5 67 1 0 0 0 6 62 2 0 0 0 6 63 1 0 0 0 6 68 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 7 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 10 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 34 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 65 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 65 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 66 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 66 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 49 1 0 0 0 37 67 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 52 1 0 0 0 40 67 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 55 1 0 0 0 43 68 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 58 1 0 0 0 46 68 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 69 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 71 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 73 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 75 1 0 0 0 69 70 1 0 0 0 71 72 1 0 0 0 73 74 1 0 0 0 75 76 1 0 0 0 M END $$$$ Molecule-065-Oxytetracycline Cerius2 10300711153D 1 1.00000 57 60 0 0 0 0 0 0 0 0999 V2000 0.6939 -6.6021 2.9148 C 0 0 0 0 0 0 1.3530 -7.6981 3.4792 C 0 0 0 0 0 0 2.6710 -8.0015 3.1033 C 0 0 0 0 0 0 1.3609 -5.7921 1.9865 C 0 0 0 0 0 0 2.7018 -6.0572 1.5963 C 0 0 0 0 0 0 3.3594 -7.2014 2.1440 C 0 0 0 0 0 0 4.6533 -7.5486 1.6767 C 0 0 0 0 0 0 3.4760 -5.1592 0.6614 C 0 0 0 0 0 0 4.3583 -6.0314 -0.3201 C 0 0 0 0 0 0 5.1026 -7.1365 0.3920 C 0 0 0 0 0 0 6.1924 -7.7627 -0.2779 C 0 0 0 0 0 0 5.2913 -5.1470 -1.2461 C 0 0 0 0 0 0 6.6831 -5.7586 -1.6364 C 0 0 0 0 0 0 6.5983 -7.3120 -1.6468 C 0 0 0 0 0 0 7.9264 -7.8509 -2.1013 C 0 0 0 0 0 0 7.8802 -5.2751 -0.7286 C 0 0 0 0 0 0 9.0888 -6.1587 -0.8053 C 0 0 0 0 0 0 9.1525 -7.3469 -1.5870 C 0 0 0 0 0 0 10.3948 -7.9948 -1.8469 C 0 0 0 0 0 0 10.5386 -9.1615 -2.4973 N 0 0 0 0 0 0 10.1356 -5.7393 -0.0483 O 0 0 0 0 0 0 3.1902 -9.1017 3.6996 O 0 0 0 0 0 0 5.4551 -8.2963 2.4783 O 0 0 0 0 0 0 6.8430 -8.7000 0.2465 O 0 0 0 0 0 0 7.9045 -8.7573 -2.9698 O 0 0 0 0 0 0 11.5039 -7.5347 -1.4933 O 0 0 0 0 0 0 4.3641 -4.4191 1.5052 O 0 0 0 0 0 0 2.6167 -4.0956 -0.1029 C 0 0 0 0 0 0 4.5725 -4.8514 -2.4496 O 0 0 0 0 0 0 8.3207 -3.8559 -0.9855 N 0 0 0 0 0 0 7.7471 -2.7508 -0.1655 C 0 0 0 0 0 0 8.7213 -3.4570 -2.3653 C 0 0 0 0 0 0 -0.2706 -6.3918 3.1831 H 0 0 0 0 0 0 0.8652 -8.2826 4.1620 H 0 0 0 0 0 0 0.8374 -5.0017 1.6131 H 0 0 0 0 0 0 5.4707 -4.1894 -0.7640 H 0 0 0 0 0 0 7.5606 -5.3552 0.3152 H 0 0 0 0 0 0 3.2274 -3.4489 -0.7304 H 0 0 0 0 0 0 1.8767 -4.5886 -0.7364 H 0 0 0 0 0 0 2.1045 -3.4309 0.5943 H 0 0 0 0 0 0 8.4877 -1.9562 -0.0563 H 0 0 0 0 0 0 6.8612 -2.3266 -0.6405 H 0 0 0 0 0 0 7.4819 -3.0871 0.8384 H 0 0 0 0 0 0 9.2593 -4.2617 -2.8691 H 0 0 0 0 0 0 9.3867 -2.5921 -2.3285 H 0 0 0 0 0 0 7.8440 -3.1943 -2.9595 H 0 0 0 0 0 0 3.6575 -6.5603 -0.9761 H 0 0 0 0 0 0 6.9087 -5.4523 -2.6623 H 0 0 0 0 0 0 5.5496 -7.7333 -2.5383 O 0 0 0 0 0 0 9.7648 -9.6342 -2.8329 H 0 0 0 0 0 0 11.4259 -9.5286 -2.6314 H 0 0 0 0 0 0 10.9802 -6.2340 -0.0270 H 0 0 0 0 0 0 4.1068 -9.3757 3.5056 H 0 0 0 0 0 0 6.3530 -8.5593 2.1925 H 0 0 0 0 0 0 3.7875 -3.9279 2.1282 H 0 0 0 0 0 0 5.0926 -4.1619 -2.9177 H 0 0 0 0 0 0 5.8298 -7.4547 -3.4368 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 22 1 0 0 0 4 1 1 0 0 0 4 35 1 0 0 0 5 4 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 10 2 0 0 0 7 23 1 0 0 0 8 27 1 1 0 0 8 28 1 6 0 0 9 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 24 2 0 0 0 12 29 1 6 0 0 12 36 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 25 2 0 0 0 16 30 1 6 0 0 16 37 1 0 0 0 17 16 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 26 2 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 27 55 1 0 0 0 28 38 1 0 0 0 28 39 1 0 0 0 28 40 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 41 1 0 0 0 31 42 1 0 0 0 31 43 1 0 0 0 32 44 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 47 9 1 0 0 0 48 13 1 0 0 0 49 14 1 0 0 0 49 57 1 0 0 0 M END $$$$ Molecule-066-Cilazapril Cerius2 10300711153D 1 1.00000 61 63 0 0 0 0 0 0 0 0999 V2000 -3.9161 -2.4005 -0.3806 C 0 0 0 0 0 0 -4.9758 -2.3289 0.7694 C 0 0 0 0 0 0 -5.4555 -3.7348 1.2116 C 0 0 0 0 0 0 -4.2488 -4.6565 1.4965 C 0 0 0 0 0 0 -3.3266 -4.5781 0.3314 N 0 0 0 0 0 0 -2.8401 -3.3261 0.0019 N 0 0 0 0 0 0 -1.4900 -3.0423 0.0056 C 0 0 0 0 0 0 -2.6327 -5.7980 -0.1525 C 0 0 0 0 0 0 -0.3724 -3.8765 0.5671 C 0 0 0 0 0 0 -1.4948 -6.2362 0.7986 C 0 0 0 0 0 0 -0.7585 -5.0624 1.4961 C 0 0 0 0 0 0 -3.5889 -1.0065 -0.8014 C 0 0 0 0 0 0 -1.0841 -2.0060 -0.5702 O 0 0 0 0 0 0 -3.1706 -0.1564 0.0176 O 0 0 0 0 0 0 -3.7541 -0.5982 -2.0811 O 0 0 0 0 0 0 0.5332 -3.0123 1.3887 N 0 0 0 0 0 0 1.9407 -2.7717 0.9574 C 0 0 0 0 0 0 2.0334 -2.0700 -0.3492 C 0 0 0 0 0 0 2.8135 -4.0619 1.0473 C 0 0 0 0 0 0 4.3425 -3.8103 0.8897 C 0 0 0 0 0 0 5.2656 -4.9813 0.9982 C 0 0 0 0 0 0 4.8401 -6.3162 1.2212 C 0 0 0 0 0 0 5.7706 -7.3689 1.3094 C 0 0 0 0 0 0 7.1450 -7.1085 1.1767 C 0 0 0 0 0 0 7.5880 -5.7937 0.9554 C 0 0 0 0 0 0 6.6564 -4.7428 0.8670 C 0 0 0 0 0 0 1.8509 -2.6958 -1.4206 O 0 0 0 0 0 0 2.3350 -0.7423 -0.3683 O 0 0 0 0 0 0 2.4296 0.1123 -1.5166 C 0 0 0 0 0 0 1.0507 0.3805 -2.1544 C 0 0 0 0 0 0 -4.5391 -1.8256 1.6380 H 0 0 0 0 0 0 -5.8472 -1.7498 0.4480 H 0 0 0 0 0 0 -6.0772 -3.6514 2.1069 H 0 0 0 0 0 0 -6.0635 -4.1755 0.4162 H 0 0 0 0 0 0 -3.7374 -4.3271 2.4037 H 0 0 0 0 0 0 -4.6090 -5.6763 1.6559 H 0 0 0 0 0 0 -3.3505 -6.6138 -0.2682 H 0 0 0 0 0 0 -2.2214 -5.5991 -1.1462 H 0 0 0 0 0 0 -1.9112 -6.8846 1.5747 H 0 0 0 0 0 0 -0.7737 -6.8307 0.2302 H 0 0 0 0 0 0 0.1488 -5.4783 1.9444 H 0 0 0 0 0 0 -1.3659 -4.6833 2.3208 H 0 0 0 0 0 0 2.3305 -2.0830 1.7122 H 0 0 0 0 0 0 2.4896 -4.7723 0.2827 H 0 0 0 0 0 0 2.6397 -4.5163 2.0268 H 0 0 0 0 0 0 4.6399 -3.0835 1.6511 H 0 0 0 0 0 0 4.5110 -3.3533 -0.0893 H 0 0 0 0 0 0 3.8506 -6.5450 1.3219 H 0 0 0 0 0 0 5.4469 -8.3256 1.4699 H 0 0 0 0 0 0 7.8206 -7.8735 1.2406 H 0 0 0 0 0 0 8.5877 -5.6013 0.8584 H 0 0 0 0 0 0 7.0039 -3.7937 0.7044 H 0 0 0 0 0 0 2.8523 1.0639 -1.1876 H 0 0 0 0 0 0 3.1079 -0.3236 -2.2547 H 0 0 0 0 0 0 1.1521 1.0986 -2.9699 H 0 0 0 0 0 0 0.6281 -0.5426 -2.5534 H 0 0 0 0 0 0 0.3670 0.7884 -1.4077 H 0 0 0 0 0 0 -4.0775 -1.2181 -2.7655 H 0 0 0 0 0 0 0.0859 -2.0960 1.4861 H 0 0 0 0 0 0 -4.4093 -2.8595 -1.2437 H 0 0 0 0 0 0 0.1616 -4.2978 -0.2881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 13 2 0 0 0 8 10 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 43 1 0 0 0 18 27 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 21 1 0 0 0 26 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 60 1 1 0 0 0 61 9 1 0 0 0 M END $$$$ Molecule-067-Fenoterol Cerius2 10300711153D 1 1.00000 43 44 0 0 0 0 0 0 0 0999 V2000 -1.6383 -0.4053 -1.1431 C 0 0 0 0 0 0 -2.1579 0.5212 -0.0094 C 0 0 0 0 0 0 -1.1169 1.6180 0.3730 C 0 0 0 0 0 0 0.1468 1.0853 0.9570 C 0 0 0 0 0 0 1.3762 1.1904 0.2626 C 0 0 0 0 0 0 2.5625 0.6769 0.8197 C 0 0 0 0 0 0 2.5374 0.0528 2.0792 C 0 0 0 0 0 0 3.6792 -0.4430 2.6067 O 0 0 0 0 0 0 1.3250 -0.0525 2.7841 C 0 0 0 0 0 0 0.1394 0.4624 2.2282 C 0 0 0 0 0 0 -3.4053 1.2167 -0.4261 N 0 0 0 0 0 0 -4.6578 0.4186 -0.4009 C 0 0 0 0 0 0 -5.8768 1.3009 -0.7805 C 0 0 0 0 0 0 -5.7527 1.7564 -2.1288 O 0 0 0 0 0 0 -7.1757 0.5818 -0.6185 C 0 0 0 0 0 0 -7.5106 -0.5076 -1.4601 C 0 0 0 0 0 0 -8.7339 -1.1879 -1.3124 C 0 0 0 0 0 0 -9.0286 -2.2244 -2.1303 O 0 0 0 0 0 0 -9.6433 -0.7862 -0.3180 C 0 0 0 0 0 0 -9.3302 0.2931 0.5262 C 0 0 0 0 0 0 -10.2116 0.6719 1.4796 O 0 0 0 0 0 0 -8.1057 0.9718 0.3761 C 0 0 0 0 0 0 -2.3581 -1.1962 -1.3545 H 0 0 0 0 0 0 -0.7013 -0.8829 -0.8524 H 0 0 0 0 0 0 -1.4715 0.1678 -2.0574 H 0 0 0 0 0 0 -2.3609 -0.0883 0.8773 H 0 0 0 0 0 0 -0.9079 2.2209 -0.5160 H 0 0 0 0 0 0 -1.5607 2.2956 1.1081 H 0 0 0 0 0 0 1.4177 1.6378 -0.6564 H 0 0 0 0 0 0 3.4442 0.7562 0.3081 H 0 0 0 0 0 0 3.6685 -0.8825 3.4822 H 0 0 0 0 0 0 1.3039 -0.5027 3.7016 H 0 0 0 0 0 0 -0.7308 0.3806 2.7599 H 0 0 0 0 0 0 -3.5464 1.9919 0.2261 H 0 0 0 0 0 0 -4.5834 -0.4116 -1.1057 H 0 0 0 0 0 0 -4.8094 0.0126 0.6036 H 0 0 0 0 0 0 -5.8516 2.1888 -0.1409 H 0 0 0 0 0 0 -6.5243 2.3431 -2.2789 H 0 0 0 0 0 0 -6.8642 -0.8111 -2.1925 H 0 0 0 0 0 0 -9.8783 -2.7066 -2.0425 H 0 0 0 0 0 0 -10.5327 -1.2773 -0.2078 H 0 0 0 0 0 0 -10.0105 1.4227 2.0773 H 0 0 0 0 0 0 -7.8972 1.7534 1.0016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 4 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 42 1 0 0 0 22 15 1 0 0 0 22 43 1 0 0 0 M END $$$$ Molecule-068-Ivermectin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 137144 0 0 0 0 0 0 0 0999 V2000 -2.7723 -3.2989 0.6302 C 0 0 0 0 0 0 -2.5223 -3.9635 1.3653 H 0 0 0 0 0 0 -1.7834 -2.9027 -0.2883 C 0 0 0 0 0 0 -2.0423 -2.2825 -1.0613 H 0 0 0 0 0 0 -4.0725 -2.7669 0.5855 C 0 0 0 0 0 0 -4.2437 -2.0818 -0.1403 H 0 0 0 0 0 0 -0.3524 -0.1622 1.3253 C 0 0 0 0 0 0 -0.4519 0.2589 2.2212 H 0 0 0 0 0 0 -7.9572 -2.4989 -0.3485 C 0 0 0 0 0 0 -8.2803 -2.1107 -1.2073 H 0 0 0 0 0 0 -5.1183 -3.0775 1.4815 C 0 0 0 0 0 0 0.3282 -1.3356 1.2636 C 0 0 0 0 0 0 -8.2972 -3.7730 -0.0607 C 0 0 0 0 0 0 -6.2999 -0.6556 -0.2238 C 0 0 0 0 0 0 -9.0460 -4.5738 -1.0340 C 0 0 0 0 0 0 -8.5033 -5.4962 -1.2515 H 0 0 0 0 0 0 -10.0255 -4.8339 -0.6279 H 0 0 0 0 0 0 -9.2100 -4.0609 -1.9851 H 0 0 0 0 0 0 0.8370 -1.9140 2.5185 C 0 0 0 0 0 0 0.6150 -1.3177 3.4071 H 0 0 0 0 0 0 0.4051 -2.9019 2.6814 H 0 0 0 0 0 0 1.9230 -2.0132 2.4667 H 0 0 0 0 0 0 -1.3661 5.3630 4.4505 C 0 0 0 0 0 0 -0.7859 4.5111 4.0899 H 0 0 0 0 0 0 -0.6833 6.1394 4.7969 H 0 0 0 0 0 0 -1.9672 5.0362 5.3016 H 0 0 0 0 0 0 -0.8137 5.9732 -1.0693 C 0 0 0 0 0 0 0.0077 6.6048 -0.7375 H 0 0 0 0 0 0 -0.6771 4.9745 -0.6533 H 0 0 0 0 0 0 -0.7586 5.9096 -2.1570 H 0 0 0 0 0 0 -0.5917 7.4424 2.1811 C 0 0 0 0 0 0 0.2464 7.1524 2.8162 H 0 0 0 0 0 0 -0.1777 7.7806 1.2331 H 0 0 0 0 0 0 -1.1038 8.2900 2.6421 H 0 0 0 0 0 0 0.0145 -4.1596 -1.4469 C 0 0 0 0 0 0 -0.6281 -5.0401 -1.5223 H 0 0 0 0 0 0 -0.0954 -3.5717 -2.3610 H 0 0 0 0 0 0 1.0492 -4.5026 -1.3789 H 0 0 0 0 0 0 4.5978 -3.2288 -2.9679 C 0 0 0 0 0 0 5.5075 -3.1273 -3.5620 H 0 0 0 0 0 0 4.8319 -3.7554 -2.0407 H 0 0 0 0 0 0 3.8870 -3.8302 -3.5386 H 0 0 0 0 0 0 8.6985 -2.5468 0.4602 C 0 0 0 0 0 0 7.8990 -2.4962 1.2023 H 0 0 0 0 0 0 8.4161 -3.2888 -0.2820 H 0 0 0 0 0 0 9.6100 -2.8798 0.9610 H 0 0 0 0 0 0 -2.2934 5.8977 3.3323 C 0 0 0 0 0 0 -3.0426 5.1233 3.1576 H 0 0 0 0 0 0 -2.8239 6.7780 3.7063 H 0 0 0 0 0 0 -0.9333 0.6117 0.2289 C 0 0 0 0 0 0 -0.1259 1.1741 -0.2418 H 0 0 0 0 0 0 -1.3696 -0.0410 -0.5258 H 0 0 0 0 0 0 -3.3512 0.9275 1.1325 C 0 0 0 0 0 0 -3.1739 -0.1154 1.4029 H 0 0 0 0 0 0 -3.7229 1.4302 2.0302 H 0 0 0 0 0 0 2.7425 0.0689 -0.8050 C 0 0 0 0 0 0 2.8644 -0.3951 0.1739 H 0 0 0 0 0 0 2.1962 1.0046 -0.6782 H 0 0 0 0 0 0 8.4362 -0.8039 -3.0845 C 0 0 0 0 0 0 8.4020 0.2820 -3.2181 H 0 0 0 0 0 0 8.2038 -1.2615 -4.0493 H 0 0 0 0 0 0 -3.3952 4.3347 -1.6145 C 0 0 0 0 0 0 -4.2523 4.2011 -2.2781 H 0 0 0 0 0 0 -2.5026 4.1934 -2.2248 H 0 0 0 0 0 0 -4.7493 2.4909 -0.3026 C 0 0 0 0 0 0 -5.3161 2.4993 -1.2356 H 0 0 0 0 0 0 -5.4013 2.9034 0.4718 H 0 0 0 0 0 0 -2.1810 6.5862 -0.6546 C 0 0 0 0 0 0 -2.2628 7.5976 -1.0674 H 0 0 0 0 0 0 -3.4487 5.7492 -1.0054 C 0 0 0 0 0 0 -4.2417 6.3686 -1.4410 H 0 0 0 0 0 0 -1.5719 6.2458 1.9856 C 0 0 0 0 0 0 -0.9882 5.3708 1.6881 H 0 0 0 0 0 0 -7.1776 -1.6081 0.5161 C 0 0 0 0 0 0 -7.9306 -0.9752 0.9950 H 0 0 0 0 0 0 -2.6065 6.5697 0.8491 C 0 0 0 0 0 0 -3.1206 7.5077 1.0939 H 0 0 0 0 0 0 -0.3600 -3.3199 -0.1933 C 0 0 0 0 0 0 -0.2412 -3.9987 0.6575 H 0 0 0 0 0 0 -6.3995 -2.3465 1.6744 C 0 0 0 0 0 0 -7.9201 -4.4168 1.2033 C 0 0 0 0 0 0 -7.2254 -5.2223 0.9499 H 0 0 0 0 0 0 10.1546 -0.9942 -1.1144 C 0 0 0 0 0 0 10.9399 -1.6865 -0.8033 H 0 0 0 0 0 0 0.6157 -2.1068 0.0254 C 0 0 0 0 0 0 1.6004 -2.5708 0.1593 H 0 0 0 0 0 0 -2.0358 1.6264 0.6548 C 0 0 0 0 0 0 -1.6410 2.2423 1.4712 H 0 0 0 0 0 0 -4.4376 1.0085 0.0309 C 0 0 0 0 0 0 -4.0278 0.5404 -0.8726 H 0 0 0 0 0 0 -3.6743 5.5057 0.4877 C 0 0 0 0 0 0 -4.6865 5.7468 0.8286 H 0 0 0 0 0 0 -7.2425 -3.4965 2.2742 C 0 0 0 0 0 0 -8.0176 -3.0721 2.9201 H 0 0 0 0 0 0 3.9872 -1.8402 -2.6655 C 0 0 0 0 0 0 3.8263 -1.3417 -3.6286 H 0 0 0 0 0 0 4.1438 0.3733 -1.4066 C 0 0 0 0 0 0 3.9727 0.9017 -2.3501 H 0 0 0 0 0 0 4.9034 -0.9417 -1.7705 C 0 0 0 0 0 0 5.1136 -1.4819 -0.8414 H 0 0 0 0 0 0 8.9088 -1.1451 -0.1719 C 0 0 0 0 0 0 9.0861 -0.4918 0.6890 H 0 0 0 0 0 0 9.8726 -1.2088 -2.6418 C 0 0 0 0 0 0 10.5283 -0.5054 -3.1656 H 0 0 0 0 0 0 -3.4355 3.3537 -0.4083 C 0 0 0 0 0 0 -5.0459 -4.1765 2.4604 C 0 0 0 0 0 0 -4.8229 -5.1234 1.9629 H 0 0 0 0 0 0 -4.2876 -3.9738 3.2196 H 0 0 0 0 0 0 1.9405 -0.8952 -1.7223 C 0 0 0 0 0 0 1.7055 -0.3718 -2.6551 H 0 0 0 0 0 0 7.3452 -1.1789 -2.0568 C 0 0 0 0 0 0 7.2317 -2.2629 -2.0179 H 0 0 0 0 0 0 5.2097 1.0346 0.7499 C 0 0 0 0 0 0 4.3109 1.1068 1.3636 H 0 0 0 0 0 0 5.6641 0.0532 0.8817 H 0 0 0 0 0 0 5.9165 1.7845 1.1048 H 0 0 0 0 0 0 9.8567 -3.7139 -2.7569 C 0 0 0 0 0 0 8.7735 -3.7873 -2.8367 H 0 0 0 0 0 0 10.2875 -4.4890 -3.3907 H 0 0 0 0 0 0 10.1804 -3.9070 -1.7350 H 0 0 0 0 0 0 -9.0605 -5.0395 1.8017 O 0 0 0 0 0 0 -9.6965 -4.3139 1.9766 H 0 0 0 0 0 0 10.7056 0.3165 -0.9200 O 0 0 0 0 0 0 9.9872 0.9408 -1.1627 H 0 0 0 0 0 0 -6.1476 -1.3975 2.7210 O 0 0 0 0 0 0 -5.6655 -0.6743 2.2764 H 0 0 0 0 0 0 -6.1125 -0.7584 -1.4608 O 0 0 0 0 0 0 -5.5884 0.2716 0.4803 O 0 0 0 0 0 0 4.9166 1.3229 -0.6299 O 0 0 0 0 0 0 10.3468 -2.4492 -3.2218 O 0 0 0 0 0 0 -6.3310 -4.2535 3.0905 O 0 0 0 0 0 0 0.6625 -1.2903 -1.1767 O 0 0 0 0 0 0 2.7085 -2.0780 -2.0327 O 0 0 0 0 0 0 6.1055 -0.5911 -2.5014 O 0 0 0 0 0 0 7.6897 -0.6437 -0.7638 O 0 0 0 0 0 0 -3.2888 4.1574 0.7738 O 0 0 0 0 0 0 -2.2648 2.5008 -0.4821 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 78 1 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 7 50 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 9 74 1 0 0 0 11 80 1 0 0 0 11106 1 0 0 0 12 19 1 0 0 0 12 85 1 0 0 0 13 15 1 0 0 0 13 81 1 0 0 0 14 74 1 0 0 0 14127 2 0 0 0 14128 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 27 68 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 31 72 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 35 78 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 39 95 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 43101 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 72 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 87 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 87 1 0 0 0 53 89 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 97 1 0 0 0 56109 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59103 1 0 0 0 59111 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 70 1 0 0 0 62105 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 65 89 1 0 0 0 65105 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 76 1 0 0 0 70 71 1 0 0 0 70 91 1 0 0 0 72 73 1 0 0 0 72 76 1 0 0 0 74 75 1 0 0 0 74 80 1 0 0 0 76 77 1 0 0 0 76 91 1 0 0 0 78 79 1 0 0 0 78 85 1 0 0 0 80 93 1 0 0 0 80125 1 0 0 0 81 82 1 0 0 0 81 93 1 0 0 0 81121 1 0 0 0 83 84 1 0 0 0 83101 1 0 0 0 83103 1 0 0 0 83123 1 0 0 0 85 86 1 0 0 0 85132 1 0 0 0 87 88 1 0 0 0 87137 1 0 0 0 89 90 1 0 0 0 89128 1 0 0 0 91 92 1 0 0 0 91136 1 0 0 0 93 94 1 0 0 0 93131 1 0 0 0 95 96 1 0 0 0 95 99 1 0 0 0 95133 1 0 0 0 97 98 1 0 0 0 97 99 1 0 0 0 97129 1 0 0 0 99100 1 0 0 0 99134 1 0 0 0 101102 1 0 0 0 101135 1 0 0 0 103104 1 0 0 0 103130 1 0 0 0 105136 1 0 0 0 105137 1 0 0 0 106107 1 0 0 0 106108 1 0 0 0 106131 1 0 0 0 109110 1 0 0 0 109132 1 0 0 0 109133 1 0 0 0 111112 1 0 0 0 111134 1 0 0 0 111135 1 0 0 0 113114 1 0 0 0 113115 1 0 0 0 113116 1 0 0 0 113129 1 0 0 0 117118 1 0 0 0 117119 1 0 0 0 117120 1 0 0 0 117130 1 0 0 0 121122 1 0 0 0 123124 1 0 0 0 125126 1 0 0 0 M END $$$$ Molecule-069-Oxycodone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 48 0 0 0 0 0 0 0 0999 V2000 1.0083 -2.4539 -0.9371 C 0 0 0 0 0 0 0.6723 -3.2731 -1.4496 H 0 0 0 0 0 0 2.3726 -2.3736 -0.5736 C 0 0 0 0 0 0 2.9912 -3.1522 -0.8051 H 0 0 0 0 0 0 0.1166 -1.4050 -0.6147 C 0 0 0 0 0 0 0.6255 -0.3180 0.1232 C 0 0 0 0 0 0 1.9840 -0.1851 0.3700 C 0 0 0 0 0 0 2.8898 -1.2204 0.0692 C 0 0 0 0 0 0 1.1621 2.8104 -0.3872 C 0 0 0 0 0 0 -1.2848 -1.3547 -1.1118 C 0 0 0 0 0 0 -1.2472 -1.2453 -2.1985 H 0 0 0 0 0 0 -1.7734 -2.3119 -0.9079 H 0 0 0 0 0 0 0.1777 2.9756 -1.4483 C 0 0 0 0 0 0 0.6907 3.2145 -2.3849 H 0 0 0 0 0 0 -0.4481 3.8352 -1.1956 H 0 0 0 0 0 0 -0.7372 0.4653 2.0628 C 0 0 0 0 0 0 -0.1130 -0.2867 2.5577 H 0 0 0 0 0 0 -0.7129 1.3444 2.7121 H 0 0 0 0 0 0 -0.7269 1.7389 -1.6983 C 0 0 0 0 0 0 -1.5516 2.0243 -2.3574 H 0 0 0 0 0 0 -0.1373 0.9873 -2.2278 H 0 0 0 0 0 0 -0.1454 0.8336 0.6441 C 0 0 0 0 0 0 -1.2989 1.1616 -0.3653 C 0 0 0 0 0 0 -2.1302 -0.1750 -0.5132 C 0 0 0 0 0 0 -2.9640 0.0325 -1.1934 H 0 0 0 0 0 0 1.0286 1.8801 0.7372 C 0 0 0 0 0 0 0.9519 2.4818 1.6461 H 0 0 0 0 0 0 -2.2139 -0.0323 2.0628 C 0 0 0 0 0 0 -2.3485 -0.7172 2.9050 H 0 0 0 0 0 0 -2.8750 0.8225 2.2387 H 0 0 0 0 0 0 -4.0630 -1.1543 0.8053 C 0 0 0 0 0 0 -4.7308 -0.2918 0.7456 H 0 0 0 0 0 0 -4.2603 -1.8102 -0.0448 H 0 0 0 0 0 0 -4.2928 -1.7157 1.7132 H 0 0 0 0 0 0 5.2994 -1.9426 0.1804 C 0 0 0 0 0 0 5.4246 -2.1472 -0.8841 H 0 0 0 0 0 0 6.2102 -1.4780 0.5585 H 0 0 0 0 0 0 5.1326 -2.8779 0.7172 H 0 0 0 0 0 0 -2.6391 -0.7125 0.8034 N 0 0 0 0 0 0 -2.1736 2.1758 0.1529 O 0 0 0 0 0 0 -1.6096 2.9459 0.3709 H 0 0 0 0 0 0 2.1074 3.5884 -0.3802 O 0 0 0 0 0 0 4.2033 -1.0464 0.3894 O 0 0 0 0 0 0 2.2150 1.0637 0.8276 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 43 1 0 0 0 9 13 1 0 0 0 9 26 1 0 0 0 9 42 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 16 28 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 39 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 31 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 35 43 1 0 0 0 40 41 1 0 0 0 M END $$$$ Molecule-070-Pirbuterol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 37 37 0 0 0 0 0 0 0 0999 V2000 2.6319 -1.4962 1.3840 C 0 0 0 0 0 0 2.8990 -1.8518 2.3047 H 0 0 0 0 0 0 1.4351 -1.9286 0.7857 C 0 0 0 0 0 0 0.8412 -2.6014 1.2757 H 0 0 0 0 0 0 3.4604 -0.5730 0.7221 C 0 0 0 0 0 0 1.0689 -1.4284 -0.4840 C 0 0 0 0 0 0 3.0776 -0.0988 -0.5546 C 0 0 0 0 0 0 -3.9603 0.4820 0.0145 C 0 0 0 0 0 0 -4.0546 0.6625 -1.0585 H 0 0 0 0 0 0 -4.1988 -0.5652 0.2076 H 0 0 0 0 0 0 -4.7000 1.0953 0.5343 H 0 0 0 0 0 0 -2.2510 2.3445 0.2841 C 0 0 0 0 0 0 -2.9563 2.9517 0.8562 H 0 0 0 0 0 0 -1.2390 2.6076 0.6022 H 0 0 0 0 0 0 -2.3529 2.6096 -0.7710 H 0 0 0 0 0 0 -2.3520 0.4930 2.0154 C 0 0 0 0 0 0 -2.6145 -0.5449 2.2237 H 0 0 0 0 0 0 -1.3186 0.6546 2.3301 H 0 0 0 0 0 0 -3.0014 1.1268 2.6238 H 0 0 0 0 0 0 -2.5180 0.8236 0.4999 C 0 0 0 0 0 0 -0.1940 -1.8485 -1.1533 C 0 0 0 0 0 0 -0.2169 -2.9414 -1.1805 H 0 0 0 0 0 0 -1.4640 -1.3483 -0.4143 C 0 0 0 0 0 0 -2.3422 -1.6895 -0.9676 H 0 0 0 0 0 0 -1.4957 -1.7997 0.5783 H 0 0 0 0 0 0 3.9152 0.8390 -1.3333 C 0 0 0 0 0 0 4.8622 0.3529 -1.5760 H 0 0 0 0 0 0 3.4200 1.1074 -2.2697 H 0 0 0 0 0 0 1.9080 -0.5437 -1.0916 N 0 0 0 0 0 0 -1.4785 0.1344 -0.3203 N 0 0 0 0 0 0 -1.5683 0.4887 -1.2754 H 0 0 0 0 0 0 4.5979 -0.1605 1.3302 O 0 0 0 0 0 0 5.1407 0.5412 0.9126 H 0 0 0 0 0 0 4.1795 2.0342 -0.5990 O 0 0 0 0 0 0 4.7135 2.5991 -1.1988 H 0 0 0 0 0 0 -0.2478 -1.4183 -2.5166 O 0 0 0 0 0 0 -0.1153 -0.4467 -2.4783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 6 2 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 21 1 0 0 0 6 29 1 0 0 0 7 26 1 0 0 0 7 29 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 8 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 20 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 34 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 M END $$$$ Molecule-071-Ramipril Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 62 64 0 0 0 0 0 0 0 0999 V2000 6.7008 2.6075 -1.2243 C 0 0 0 0 0 0 7.4066 3.1483 -1.7304 H 0 0 0 0 0 0 5.4800 3.2049 -0.8642 C 0 0 0 0 0 0 5.2971 4.1809 -1.1076 H 0 0 0 0 0 0 6.9505 1.2656 -0.8863 C 0 0 0 0 0 0 7.8388 0.8308 -1.1468 H 0 0 0 0 0 0 4.5100 2.4607 -0.1672 C 0 0 0 0 0 0 3.6302 2.9153 0.0905 H 0 0 0 0 0 0 5.9792 0.5213 -0.1900 C 0 0 0 0 0 0 6.1825 -0.4533 0.0450 H 0 0 0 0 0 0 4.7435 1.1074 0.1773 C 0 0 0 0 0 0 -1.8949 -1.1553 -0.9445 C 0 0 0 0 0 0 -4.8203 -1.4811 -1.8273 C 0 0 0 0 0 0 0.6190 -0.0679 1.8449 C 0 0 0 0 0 0 -0.0125 -0.5129 -2.4777 C 0 0 0 0 0 0 0.9644 -0.0308 -2.5253 H 0 0 0 0 0 0 0.0762 -1.5129 -2.9080 H 0 0 0 0 0 0 -0.7070 0.0699 -3.0872 H 0 0 0 0 0 0 -0.7317 -1.0323 4.9803 C 0 0 0 0 0 0 0.3092 -0.8382 5.2454 H 0 0 0 0 0 0 -1.3733 -0.6907 5.7947 H 0 0 0 0 0 0 -0.8701 -2.1071 4.8485 H 0 0 0 0 0 0 3.7081 0.3312 0.9160 C 0 0 0 0 0 0 3.4092 0.9057 1.7957 H 0 0 0 0 0 0 4.1278 -0.6102 1.2820 H 0 0 0 0 0 0 -4.1684 2.8504 -0.4837 C 0 0 0 0 0 0 -4.9247 2.6896 -1.2577 H 0 0 0 0 0 0 -3.9154 3.9138 -0.4603 H 0 0 0 0 0 0 -4.7051 2.3756 0.8785 C 0 0 0 0 0 0 -4.2024 2.9219 1.6828 H 0 0 0 0 0 0 -5.7831 2.5336 0.9686 H 0 0 0 0 0 0 -5.2731 -0.0916 0.2143 C 0 0 0 0 0 0 -5.9494 -0.5868 0.9171 H 0 0 0 0 0 0 -5.8843 0.4485 -0.5157 H 0 0 0 0 0 0 -2.9282 1.9758 -0.7674 C 0 0 0 0 0 0 -2.9218 1.6570 -1.8136 H 0 0 0 0 0 0 -2.0174 2.5519 -0.5804 H 0 0 0 0 0 0 2.4661 0.0033 0.0364 C 0 0 0 0 0 0 2.0380 0.9281 -0.3586 H 0 0 0 0 0 0 2.8114 -0.5909 -0.8148 H 0 0 0 0 0 0 -4.3282 0.8802 0.9529 C 0 0 0 0 0 0 -0.5130 -0.5840 -1.0111 C 0 0 0 0 0 0 -0.5092 0.4393 -0.6388 H 0 0 0 0 0 0 1.3492 -0.8007 0.7752 C 0 0 0 0 0 0 1.8403 -1.6391 1.2756 H 0 0 0 0 0 0 -4.3296 -1.1128 -0.4714 C 0 0 0 0 0 0 -4.3046 -2.0190 0.1435 H 0 0 0 0 0 0 -2.9930 0.7620 0.2002 C 0 0 0 0 0 0 -1.0903 -0.2909 3.6805 C 0 0 0 0 0 0 -2.1315 -0.4960 3.4239 H 0 0 0 0 0 0 -0.9823 0.7860 3.8349 H 0 0 0 0 0 0 0.3935 -1.4311 -0.1818 N 0 0 0 0 0 0 0.9132 -2.0552 -0.8040 H 0 0 0 0 0 0 -3.0082 -0.5227 -0.4443 N 0 0 0 0 0 0 -5.2778 -2.7247 -2.0916 O 0 0 0 0 0 0 -5.5995 -2.9306 -2.9937 H 0 0 0 0 0 0 -2.0236 -2.3238 -1.3869 O 0 0 0 0 0 0 -4.8443 -0.6498 -2.7629 O 0 0 0 0 0 0 0.7860 1.1609 2.0347 O 0 0 0 0 0 0 -0.2606 -0.7696 2.6118 O 0 0 0 0 0 0 -2.1847 0.8233 0.9373 H 0 0 0 0 0 0 -4.2190 0.5616 1.9957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 12 42 1 0 0 0 12 54 1 0 0 0 12 57 2 0 0 0 13 46 1 0 0 0 13 55 1 0 0 0 13 58 2 0 0 0 14 44 1 0 0 0 14 59 2 0 0 0 14 60 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 35 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 41 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 41 1 0 0 0 32 46 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 48 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 44 1 0 0 0 41 48 1 0 0 0 42 43 1 0 0 0 42 52 1 0 0 0 44 45 1 0 0 0 44 52 1 0 0 0 46 47 1 0 0 0 46 54 1 0 0 0 48 54 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 60 1 0 0 0 52 53 1 0 0 0 55 56 1 0 0 0 61 48 1 0 0 0 62 41 1 0 0 0 M END $$$$ Molecule-072-Ziprasidone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 49 53 0 0 0 0 0 0 0 0999 V2000 5.4463 0.0942 0.0589 C 0 0 0 0 0 0 6.6611 0.6362 -0.3890 C 0 0 0 0 0 0 5.4825 -0.8314 1.1315 C 0 0 0 0 0 0 4.6455 -1.2878 1.4806 H 0 0 0 0 0 0 7.8908 0.3135 0.2135 C 0 0 0 0 0 0 8.7627 0.7257 -0.1265 H 0 0 0 0 0 0 6.7071 -1.1629 1.7461 C 0 0 0 0 0 0 6.7247 -1.8267 2.5243 H 0 0 0 0 0 0 7.9089 -0.5891 1.2913 C 0 0 0 0 0 0 8.7950 -0.8319 1.7408 H 0 0 0 0 0 0 -4.2891 0.3674 0.8520 C 0 0 0 0 0 0 -3.7894 0.9902 1.4916 H 0 0 0 0 0 0 -5.7415 -1.3067 -0.9154 C 0 0 0 0 0 0 -6.2860 -1.8975 -1.5479 H 0 0 0 0 0 0 -5.6633 0.5648 0.6410 C 0 0 0 0 0 0 -3.6155 -0.6818 0.1716 C 0 0 0 0 0 0 -6.3704 -0.2597 -0.2284 C 0 0 0 0 0 0 -4.3585 -1.5188 -0.7166 C 0 0 0 0 0 0 4.3717 0.5899 -0.7091 C 0 0 0 0 0 0 -7.8058 1.1864 0.5574 C 0 0 0 0 0 0 -6.5531 1.5745 1.2223 C 0 0 0 0 0 0 -6.6292 1.4693 2.3060 H 0 0 0 0 0 0 -6.2525 2.5860 0.9433 H 0 0 0 0 0 0 -2.1493 -0.8526 0.3934 C 0 0 0 0 0 0 -1.8742 -0.4450 1.3691 H 0 0 0 0 0 0 -1.8918 -1.9137 0.4233 H 0 0 0 0 0 0 -1.3116 -0.1426 -0.7051 C 0 0 0 0 0 0 -1.6967 -0.4719 -1.6749 H 0 0 0 0 0 0 -1.4650 0.9390 -0.6395 H 0 0 0 0 0 0 0.8510 -0.0639 0.6182 C 0 0 0 0 0 0 0.4843 -0.6790 1.4428 H 0 0 0 0 0 0 0.6450 0.9844 0.8560 H 0 0 0 0 0 0 0.9163 -0.1141 -1.9033 C 0 0 0 0 0 0 0.2776 0.3236 -2.6768 H 0 0 0 0 0 0 1.2957 -1.0590 -2.2998 H 0 0 0 0 0 0 2.3886 -0.2601 0.5210 C 0 0 0 0 0 0 2.8118 0.1318 1.4501 H 0 0 0 0 0 0 2.5781 -1.3349 0.4588 H 0 0 0 0 0 0 2.1248 0.8372 -1.6864 C 0 0 0 0 0 0 2.6351 0.9219 -2.6507 H 0 0 0 0 0 0 1.7483 1.8302 -1.4256 H 0 0 0 0 0 0 -7.6468 0.1338 -0.2587 N 0 0 0 0 0 0 -8.3531 -0.2712 -0.7850 H 0 0 0 0 0 0 4.8622 1.4157 -1.6589 N 0 0 0 0 0 0 3.0106 0.3842 -0.6198 N 0 0 0 0 0 0 0.1543 -0.4447 -0.6504 N 0 0 0 0 0 0 -8.9027 1.7619 0.7242 O 0 0 0 0 0 0 6.5170 1.7061 -1.7337 S 0 0 0 0 0 0 -3.6513 -2.7973 -1.5819 Cl 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 19 1 0 0 0 2 5 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 16 18 2 0 0 0 16 24 1 0 0 0 17 42 1 0 0 0 18 49 1 0 0 0 19 44 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 47 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 36 1 0 0 0 30 46 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 39 1 0 0 0 33 46 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 45 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 45 1 0 0 0 42 43 1 0 0 0 44 48 1 0 0 0 M END $$$$ Molecule-073-Furosemide Cerius2 10300711153D 1 1.00000 32 33 0 0 0 0 0 0 0 0999 V2000 -2.6045 2.9899 -1.2732 N 0 0 0 0 0 0 -2.8492 1.4803 -0.6833 S 0 0 0 0 0 0 -3.7205 1.6486 0.6330 O 0 0 0 0 0 0 -3.6866 0.7002 -1.7829 O 0 0 0 0 0 0 -1.3520 0.6336 -0.3384 C 0 0 0 0 0 0 -0.1075 1.2538 -0.5966 C 0 0 0 0 0 0 1.1281 0.6039 -0.3419 C 0 0 0 0 0 0 2.3213 1.2558 -0.7203 C 0 0 0 0 0 0 3.3542 0.6371 -1.0577 O 0 0 0 0 0 0 2.4108 2.6029 -0.7812 O 0 0 0 0 0 0 1.1016 -0.6946 0.2430 C 0 0 0 0 0 0 2.1842 -1.4161 0.6326 N 0 0 0 0 0 0 3.2126 -0.9857 1.5316 C 0 0 0 0 0 0 4.5360 -1.4659 1.0883 C 0 0 0 0 0 0 5.6420 -0.6852 0.7595 C 0 0 0 0 0 0 6.6618 -1.5534 0.4043 C 0 0 0 0 0 0 6.1538 -2.8393 0.5295 C 0 0 0 0 0 0 4.8672 -2.7745 0.9463 O 0 0 0 0 0 0 -0.1387 -1.3277 0.4672 C 0 0 0 0 0 0 -1.3564 -0.6800 0.1862 C 0 0 0 0 0 0 -2.7860 -1.5364 0.5113 Cl 0 0 0 0 0 0 -0.1016 2.1960 -0.9979 H 0 0 0 0 0 0 3.2187 0.0982 1.6674 H 0 0 0 0 0 0 3.0119 -1.4358 2.5046 H 0 0 0 0 0 0 5.6945 0.3346 0.7733 H 0 0 0 0 0 0 7.6046 -1.2972 0.1078 H 0 0 0 0 0 0 6.6673 -3.7016 0.3383 H 0 0 0 0 0 0 -0.1565 -2.2747 0.8594 H 0 0 0 0 0 0 -2.4729 3.1117 -2.1885 H 0 0 0 0 0 0 -2.6200 3.7193 -0.6920 H 0 0 0 0 0 0 3.2560 3.0093 -1.0639 H 0 0 0 0 0 0 2.2096 -2.3524 0.3713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 14 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 5 1 0 0 0 20 21 1 0 0 0 M END $$$$ Molecule-074_Sulfasalazine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 42 44 0 0 0 0 0 0 0 0999 V2000 8.2179 -0.2637 -0.3412 C 0 0 0 0 0 0 8.9322 -0.4191 -1.0564 H 0 0 0 0 0 0 8.5987 0.0155 0.9836 C 0 0 0 0 0 0 9.5867 0.0652 1.2416 H 0 0 0 0 0 0 -4.9933 -0.3643 0.3656 C 0 0 0 0 0 0 -4.4884 -1.2473 0.4743 H 0 0 0 0 0 0 -4.9428 1.9997 -0.1929 C 0 0 0 0 0 0 -4.4358 2.8399 -0.4846 H 0 0 0 0 0 0 -0.0961 -1.4550 -0.3176 C 0 0 0 0 0 0 -0.5879 -2.3043 -0.0265 H 0 0 0 0 0 0 -0.0937 0.9117 -0.8652 C 0 0 0 0 0 0 -0.5818 1.8033 -0.9771 H 0 0 0 0 0 0 -6.3225 2.0800 0.0517 C 0 0 0 0 0 0 -6.8033 2.9758 -0.0645 H 0 0 0 0 0 0 1.2882 -1.5163 -0.5692 C 0 0 0 0 0 0 1.7725 -2.4110 -0.4540 H 0 0 0 0 0 0 1.2907 0.8530 -1.1173 C 0 0 0 0 0 0 1.7774 1.7062 -1.4062 H 0 0 0 0 0 0 6.8536 -0.3290 -0.6817 C 0 0 0 0 0 0 6.5897 -0.5324 -1.6467 H 0 0 0 0 0 0 -6.3908 -0.3119 0.6201 C 0 0 0 0 0 0 -0.8032 -0.2434 -0.4625 C 0 0 0 0 0 0 -4.2640 0.7776 -0.0386 C 0 0 0 0 0 0 -7.0446 0.9411 0.4539 C 0 0 0 0 0 0 1.9962 -0.3628 -0.9742 C 0 0 0 0 0 0 7.5973 0.2251 1.9480 C 0 0 0 0 0 0 7.8445 0.4296 2.9178 H 0 0 0 0 0 0 5.8788 -0.1113 0.3207 C 0 0 0 0 0 0 -7.0779 -1.4829 1.0231 C 0 0 0 0 0 0 4.5407 -0.1390 0.1573 N 0 0 0 0 0 0 3.9988 0.0288 0.9405 H 0 0 0 0 0 0 6.2906 0.1551 1.5863 N 0 0 0 0 0 0 -2.1328 -0.2509 -0.2063 N 0 0 0 0 0 0 -2.9339 0.7689 -0.2903 N 0 0 0 0 0 0 -8.3697 1.1309 0.6626 O 0 0 0 0 0 0 -8.9353 0.3855 0.9436 H 0 0 0 0 0 0 -8.4025 -1.5333 1.2877 O 0 0 0 0 0 0 -8.7982 -2.3871 1.5614 H 0 0 0 0 0 0 -6.4970 -2.5826 1.1674 O 0 0 0 0 0 0 4.1382 -1.8768 -1.8087 O 0 0 0 0 0 0 4.1561 0.6561 -2.3476 O 0 0 0 0 0 0 3.7173 -0.4373 -1.2789 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 19 2 0 0 0 3 4 1 0 0 0 3 26 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 23 2 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 15 2 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 22 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 25 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 21 24 2 0 0 0 21 29 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 28 30 1 0 0 0 28 32 2 0 0 0 29 37 1 0 0 0 29 39 2 0 0 0 30 31 1 0 0 0 30 42 1 0 0 0 33 34 2 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 40 42 2 0 0 0 41 42 2 0 0 0 M END $$$$ Molecule-075-Terbutaline Cerius2 10300711153D 1 1.00000 35 35 0 0 0 0 0 0 0 0999 V2000 -4.6732 -0.7450 1.2876 C 0 0 0 0 0 0 -3.8413 0.5645 1.4416 C 0 0 0 0 0 0 -2.7171 0.3332 2.4979 C 0 0 0 0 0 0 -4.7899 1.7184 1.8905 C 0 0 0 0 0 0 -3.2687 0.8116 0.0853 N 0 0 0 0 0 0 -2.4642 2.0347 -0.1699 C 0 0 0 0 0 0 -1.9333 2.0443 -1.6267 C 0 0 0 0 0 0 -1.2193 3.2591 -1.8583 O 0 0 0 0 0 0 -1.0515 0.8799 -1.9377 C 0 0 0 0 0 0 0.2056 0.7341 -1.3017 C 0 0 0 0 0 0 1.0346 -0.3678 -1.5816 C 0 0 0 0 0 0 2.2276 -0.4841 -0.9552 O 0 0 0 0 0 0 0.6195 -1.3398 -2.5090 C 0 0 0 0 0 0 -0.6223 -1.2101 -3.1545 C 0 0 0 0 0 0 -1.0122 -2.1497 -4.0458 O 0 0 0 0 0 0 -1.4512 -0.1080 -2.8705 C 0 0 0 0 0 0 -5.4603 -0.6160 0.5406 H 0 0 0 0 0 0 -4.0362 -1.5733 0.9676 H 0 0 0 0 0 0 -5.1437 -1.0243 2.2332 H 0 0 0 0 0 0 -2.1592 1.2519 2.6847 H 0 0 0 0 0 0 -3.1412 0.0025 3.4487 H 0 0 0 0 0 0 -2.0156 -0.4282 2.1501 H 0 0 0 0 0 0 -4.2282 2.6344 2.0807 H 0 0 0 0 0 0 -5.5310 1.9255 1.1155 H 0 0 0 0 0 0 -5.3161 1.4532 2.8103 H 0 0 0 0 0 0 -2.6704 0.0101 -0.1289 H 0 0 0 0 0 0 -1.6240 2.0998 0.5234 H 0 0 0 0 0 0 -3.0883 2.9202 -0.0326 H 0 0 0 0 0 0 -2.8040 2.0576 -2.2903 H 0 0 0 0 0 0 -0.9471 3.2267 -2.8006 H 0 0 0 0 0 0 0.5280 1.4336 -0.6287 H 0 0 0 0 0 0 2.8171 -1.2455 -1.1397 H 0 0 0 0 0 0 1.2193 -2.1410 -2.7152 H 0 0 0 0 0 0 -1.8745 -2.0755 -4.5067 H 0 0 0 0 0 0 -2.3523 -0.0342 -3.3483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 34 1 0 0 0 16 9 1 0 0 0 16 35 1 0 0 0 M END $$$$ Molecule-076-Chlorthalidone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 35 0 0 0 0 0 0 0 0999 V2000 2.9408 -0.2290 -2.5886 C 0 0 0 0 0 0 3.4164 -0.0818 -3.4818 H 0 0 0 0 0 0 2.1922 -1.4091 -2.3779 C 0 0 0 0 0 0 2.1274 -2.1095 -3.1203 H 0 0 0 0 0 0 0.6633 -2.7222 2.6245 C 0 0 0 0 0 0 -0.3417 -2.6667 2.4440 H 0 0 0 0 0 0 3.0357 0.7488 -1.5757 C 0 0 0 0 0 0 3.5745 1.6050 -1.7231 H 0 0 0 0 0 0 1.5352 -1.6287 -1.1483 C 0 0 0 0 0 0 0.9942 -2.4821 -0.9920 H 0 0 0 0 0 0 2.9300 -1.9031 2.3637 C 0 0 0 0 0 0 3.5825 -1.2193 1.9728 H 0 0 0 0 0 0 1.1386 -3.7743 3.4247 C 0 0 0 0 0 0 0.4709 -4.4513 3.8039 H 0 0 0 0 0 0 1.5495 -1.7650 2.0782 C 0 0 0 0 0 0 2.3697 0.5163 -0.3588 C 0 0 0 0 0 0 1.6389 -0.6509 -0.1395 C 0 0 0 0 0 0 3.4252 -2.9534 3.1698 C 0 0 0 0 0 0 2.5133 -3.8979 3.7015 C 0 0 0 0 0 0 2.2734 1.2869 0.7904 C 0 0 0 0 0 0 1.0615 -0.6389 1.2194 C 0 0 0 0 0 0 1.5197 0.6279 1.6846 N 0 0 0 0 0 0 1.3070 0.9831 2.5607 H 0 0 0 0 0 0 5.9986 -1.8457 2.8033 N 0 0 0 0 0 0 6.1398 -1.0572 3.2812 H 0 0 0 0 0 0 6.3567 -1.9571 1.9493 H 0 0 0 0 0 0 -0.3553 -0.5443 1.1332 O 0 0 0 0 0 0 -0.5110 0.2841 0.6372 H 0 0 0 0 0 0 2.7885 2.4087 0.9856 O 0 0 0 0 0 0 5.4319 -2.9961 5.0456 O 0 0 0 0 0 0 5.7241 -4.4097 2.8803 O 0 0 0 0 0 0 5.1412 -3.0646 3.4868 S 0 0 0 0 0 0 2.9971 -5.2021 4.6741 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 15 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 22 1 0 0 0 20 29 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 27 28 1 0 0 0 30 32 2 0 0 0 31 32 2 0 0 0 M END $$$$ Molecule-077-Tolrestat Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 38 39 0 0 0 0 0 0 0 0999 V2000 0.7738 -2.1674 -1.0298 C 0 0 0 0 0 0 -0.3109 -2.8857 -0.4239 C 0 0 0 0 0 0 0.6007 -0.7943 -1.3123 C 0 0 0 0 0 0 1.3434 -0.2431 -1.7497 H 0 0 0 0 0 0 -1.5417 -2.2133 -0.0957 C 0 0 0 0 0 0 2.1424 -4.2026 -1.0768 C 0 0 0 0 0 0 3.0125 -4.6969 -1.2988 H 0 0 0 0 0 0 1.0939 -4.9201 -0.4947 C 0 0 0 0 0 0 1.2054 -5.9191 -0.3025 H 0 0 0 0 0 0 -0.5925 -0.1386 -1.0042 C 0 0 0 0 0 0 -0.6707 0.8549 -1.2275 H 0 0 0 0 0 0 2.0030 -2.8248 -1.3422 C 0 0 0 0 0 0 -0.1056 -4.2713 -0.1722 C 0 0 0 0 0 0 -1.6624 -0.8254 -0.4007 C 0 0 0 0 0 0 4.2113 -2.6028 1.0160 C 0 0 0 0 0 0 3.1176 -2.1717 -1.9118 C 0 0 0 0 0 0 -2.6850 -2.9521 0.5568 C 0 0 0 0 0 0 3.9311 -1.3520 0.2830 C 0 0 0 0 0 0 2.9304 -1.0004 0.5424 H 0 0 0 0 0 0 4.6153 -0.5995 0.6863 H 0 0 0 0 0 0 5.2253 -0.8601 -1.7576 C 0 0 0 0 0 0 6.1290 -1.2409 -1.2753 H 0 0 0 0 0 0 5.3485 -1.0301 -2.8256 H 0 0 0 0 0 0 5.1805 0.2208 -1.6069 H 0 0 0 0 0 0 -3.1869 1.2168 -0.3246 C 0 0 0 0 0 0 -3.1622 1.4580 -1.3885 H 0 0 0 0 0 0 -4.2024 1.3632 0.0440 H 0 0 0 0 0 0 -2.5171 1.8834 0.2208 H 0 0 0 0 0 0 -3.1187 -3.9689 -0.2609 F 0 0 0 0 0 0 -3.8311 -2.2569 0.8608 F 0 0 0 0 0 0 -2.2844 -3.4721 1.7651 F 0 0 0 0 0 0 4.0539 -1.4809 -1.1681 N 0 0 0 0 0 0 3.2822 -3.1600 1.8219 O 0 0 0 0 0 0 3.5021 -3.9875 2.2969 H 0 0 0 0 0 0 5.3202 -3.1738 0.9249 O 0 0 0 0 0 0 -2.8144 -0.1511 -0.1134 O 0 0 0 0 0 0 3.1585 -2.3339 -3.6493 S 0 0 0 0 0 0 -0.8252 -4.8542 0.2531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 12 2 0 0 0 2 5 1 0 0 0 2 13 2 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 5 14 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 12 16 1 0 0 0 13 38 1 0 0 0 14 36 1 0 0 0 15 18 1 0 0 0 15 33 1 0 0 0 15 35 2 0 0 0 16 32 1 0 0 0 16 37 2 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 32 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 36 1 0 0 0 33 34 1 0 0 0 M END $$$$ Molecule-078-Hydroflumethiazide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 28 29 0 0 0 0 0 0 0 0999 V2000 -0.2864 1.6547 0.3518 C 0 0 0 0 0 0 -0.2972 2.6680 0.4942 H 0 0 0 0 0 0 -0.1677 -1.1051 -0.0529 C 0 0 0 0 0 0 -0.0911 -2.1171 -0.1912 H 0 0 0 0 0 0 -1.5056 0.9244 0.3126 C 0 0 0 0 0 0 0.9683 1.0370 0.1960 C 0 0 0 0 0 0 -1.4351 -0.4894 0.0912 C 0 0 0 0 0 0 1.0177 -0.3512 -0.0028 C 0 0 0 0 0 0 -2.7970 1.6684 0.4954 C 0 0 0 0 0 0 3.4480 1.4104 0.0750 C 0 0 0 0 0 0 3.9064 2.1104 -0.6272 H 0 0 0 0 0 0 3.9680 1.5107 1.0312 H 0 0 0 0 0 0 -3.5763 1.0708 1.4535 F 0 0 0 0 0 0 -3.4680 1.7160 -0.6990 F 0 0 0 0 0 0 -2.6713 2.9755 0.9070 F 0 0 0 0 0 0 3.6538 0.1319 -0.4164 N 0 0 0 0 0 0 4.4418 -0.0698 -0.8703 H 0 0 0 0 0 0 -2.5030 -2.9531 -0.7623 N 0 0 0 0 0 0 -2.2127 -3.6992 -0.2835 H 0 0 0 0 0 0 -2.6320 -2.9990 -1.6850 H 0 0 0 0 0 0 2.0838 1.8081 0.2545 N 0 0 0 0 0 0 1.9443 2.7506 0.4470 H 0 0 0 0 0 0 -4.1008 -0.9602 -0.7047 O 0 0 0 0 0 0 -3.2131 -2.0090 1.5056 O 0 0 0 0 0 0 2.9777 -1.8759 1.1381 O 0 0 0 0 0 0 2.6171 -2.0493 -1.4375 O 0 0 0 0 0 0 -2.8324 -1.5587 0.0338 S 0 0 0 0 0 0 2.5783 -1.0816 -0.1782 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 6 8 2 0 0 0 6 21 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 10 21 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 21 22 1 0 0 0 23 27 2 0 0 0 24 27 2 0 0 0 25 28 2 0 0 0 26 28 2 0 0 0 M END $$$$ Molecule-079-Sumatriptan Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 41 42 0 0 0 0 0 0 0 0999 V2000 -0.3715 -1.3013 -0.4485 C 0 0 0 0 0 0 -1.0615 -2.4717 -0.7584 C 0 0 0 0 0 0 -0.9121 -0.3616 0.4486 C 0 0 0 0 0 0 -0.4004 0.4987 0.6566 H 0 0 0 0 0 0 -2.3088 -2.7555 -0.1832 C 0 0 0 0 0 0 -2.8052 -3.6176 -0.4172 H 0 0 0 0 0 0 -2.8602 -1.8217 0.7190 C 0 0 0 0 0 0 -3.7731 -2.0231 1.1347 H 0 0 0 0 0 0 0.8182 -1.3179 -1.1775 C 0 0 0 0 0 0 -2.1736 -0.6206 1.0429 C 0 0 0 0 0 0 0.7927 -2.5080 -1.9105 C 0 0 0 0 0 0 1.5213 -2.8259 -2.5532 H 0 0 0 0 0 0 1.8922 -0.2986 -1.1885 C 0 0 0 0 0 0 2.5868 -0.5096 -2.0059 H 0 0 0 0 0 0 1.4350 0.6723 -1.3849 H 0 0 0 0 0 0 2.6971 -0.2654 0.1390 C 0 0 0 0 0 0 2.0538 0.0491 0.9656 H 0 0 0 0 0 0 3.0076 -1.2952 0.3449 H 0 0 0 0 0 0 -2.7791 0.3658 1.9720 C 0 0 0 0 0 0 -3.4354 -0.1296 2.6902 H 0 0 0 0 0 0 -2.0069 0.8860 2.5423 H 0 0 0 0 0 0 -2.7148 2.2842 -1.3046 C 0 0 0 0 0 0 -2.5707 1.2286 -1.5454 H 0 0 0 0 0 0 -3.6264 2.6408 -1.7883 H 0 0 0 0 0 0 -1.8681 2.8474 -1.6994 H 0 0 0 0 0 0 4.9363 0.2807 1.0945 C 0 0 0 0 0 0 5.8365 0.8820 0.9509 H 0 0 0 0 0 0 4.5563 0.4544 2.1044 H 0 0 0 0 0 0 5.2354 -0.7660 1.0085 H 0 0 0 0 0 0 3.6048 2.0791 0.0414 C 0 0 0 0 0 0 3.0894 2.3896 0.9538 H 0 0 0 0 0 0 4.5246 2.6611 -0.0550 H 0 0 0 0 0 0 2.9809 2.3342 -0.8149 H 0 0 0 0 0 0 -0.3401 -3.1798 -1.6386 N 0 0 0 0 0 0 -0.5950 -4.0361 -2.0182 H 0 0 0 0 0 0 -2.7955 2.4862 0.0664 N 0 0 0 0 0 0 -2.3215 3.1952 0.4463 H 0 0 0 0 0 0 3.9082 0.6163 0.0644 N 0 0 0 0 0 0 -4.9280 0.8921 0.2608 O 0 0 0 0 0 0 -4.3817 2.6014 2.1263 O 0 0 0 0 0 0 -3.7543 1.5916 1.0735 S 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 9 1 0 0 0 2 5 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 11 2 0 0 0 9 13 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 36 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 38 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 38 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 41 1 0 0 0 39 41 2 0 0 0 40 41 2 0 0 0 M END $$$$ Molecule-080-Mibefradil Cerius2 10300711153D 1 1.00000 74 77 0 0 0 0 0 0 0 0999 V2000 1.3545 -1.0699 -0.9732 C 0 0 0 0 0 0 0.5634 -2.0166 -0.2350 O 0 0 0 0 0 0 0.6622 -3.3779 -0.7054 C 0 0 0 0 0 0 -0.1931 -4.2552 0.1103 C 0 0 0 0 0 0 0.0657 -4.3952 1.3279 O 0 0 0 0 0 0 -1.2265 -4.9061 -0.4959 O 0 0 0 0 0 0 -2.2790 -5.7959 -0.0400 C 0 0 0 0 0 0 -3.4245 -4.9858 0.6885 C 0 0 0 0 0 0 -3.0538 -4.1145 1.9252 C 0 0 0 0 0 0 -4.1856 -3.3131 2.4960 N 0 0 0 0 0 0 -5.2371 -4.1093 3.1939 C 0 0 0 0 0 0 -4.6987 -2.2034 1.6269 C 0 0 0 0 0 0 -5.0743 -0.9433 2.4534 C 0 0 0 0 0 0 -5.4345 0.2938 1.5852 C 0 0 0 0 0 0 -4.2942 0.8002 0.7976 C 0 0 0 0 0 0 -3.1614 1.3088 1.3279 N 0 0 0 0 0 0 -2.3719 1.6275 0.2913 C 0 0 0 0 0 0 -1.0831 2.1861 0.2689 C 0 0 0 0 0 0 -0.4742 2.4188 -0.9842 C 0 0 0 0 0 0 -1.1506 2.0911 -2.1831 C 0 0 0 0 0 0 -2.4466 1.5310 -2.1451 C 0 0 0 0 0 0 -3.0355 1.3105 -0.8895 C 0 0 0 0 0 0 -4.2236 0.8050 -0.5474 N 0 0 0 0 0 0 -1.7031 -6.8934 0.9120 C 0 0 0 0 0 0 -0.5959 -7.7158 0.2151 C 0 0 0 0 0 0 -1.0633 -8.3088 -1.0604 C 0 0 0 0 0 0 -0.3844 -9.4501 -1.5516 C 0 0 0 0 0 0 -0.8586 -10.1362 -2.6804 C 0 0 0 0 0 0 -0.2278 -11.1883 -3.1252 F 0 0 0 0 0 0 -2.0286 -9.6966 -3.3153 C 0 0 0 0 0 0 -2.6880 -8.5465 -2.8497 C 0 0 0 0 0 0 -2.1881 -7.7837 -1.7622 C 0 0 0 0 0 0 -2.8727 -6.4915 -1.3547 C 0 0 0 0 0 0 -3.0563 -5.4428 -2.5487 C 0 0 0 0 0 0 -1.9087 -5.4255 -3.6029 C 0 0 0 0 0 0 -4.4500 -5.4791 -3.2448 C 0 0 0 0 0 0 2.4158 -1.3267 -0.9392 H 0 0 0 0 0 0 1.0246 -1.0069 -2.0126 H 0 0 0 0 0 0 1.2274 -0.0897 -0.5143 H 0 0 0 0 0 0 1.6902 -3.7413 -0.6314 H 0 0 0 0 0 0 0.3439 -3.4388 -1.7495 H 0 0 0 0 0 0 -3.8978 -4.3201 -0.0320 H 0 0 0 0 0 0 -4.1932 -5.6935 1.0077 H 0 0 0 0 0 0 -2.2704 -3.4088 1.6508 H 0 0 0 0 0 0 -2.6411 -4.7476 2.7129 H 0 0 0 0 0 0 -5.8673 -3.4610 3.8032 H 0 0 0 0 0 0 -5.8719 -4.6350 2.4779 H 0 0 0 0 0 0 -4.7853 -4.8425 3.8649 H 0 0 0 0 0 0 -3.9290 -1.9073 0.9087 H 0 0 0 0 0 0 -5.5646 -2.5376 1.0474 H 0 0 0 0 0 0 -4.2427 -0.6896 3.1172 H 0 0 0 0 0 0 -5.9372 -1.1744 3.0817 H 0 0 0 0 0 0 -5.7794 1.1002 2.2364 H 0 0 0 0 0 0 -6.2576 0.0348 0.9146 H 0 0 0 0 0 0 -0.6012 2.4167 1.1398 H 0 0 0 0 0 0 0.4630 2.8258 -1.0244 H 0 0 0 0 0 0 -0.6986 2.2616 -3.0843 H 0 0 0 0 0 0 -2.9443 1.2922 -3.0047 H 0 0 0 0 0 0 -4.9087 0.4918 -1.1576 H 0 0 0 0 0 0 -1.2866 -6.4570 1.8196 H 0 0 0 0 0 0 -2.5060 -7.5701 1.2220 H 0 0 0 0 0 0 0.2828 -7.0977 0.0189 H 0 0 0 0 0 0 -0.2961 -8.5068 0.9097 H 0 0 0 0 0 0 0.4528 -9.8006 -1.0781 H 0 0 0 0 0 0 -2.4002 -10.2108 -4.1174 H 0 0 0 0 0 0 -3.5434 -8.2714 -3.3259 H 0 0 0 0 0 0 -3.8726 -6.8388 -1.0747 H 0 0 0 0 0 0 -3.0315 -4.4358 -2.1249 H 0 0 0 0 0 0 -1.9720 -4.5248 -4.2181 H 0 0 0 0 0 0 -1.9655 -6.2883 -4.2666 H 0 0 0 0 0 0 -0.9347 -5.4296 -3.1116 H 0 0 0 0 0 0 -4.5712 -4.6067 -3.8916 H 0 0 0 0 0 0 -4.5774 -6.3656 -3.8617 H 0 0 0 0 0 0 -5.2489 -5.4533 -2.5009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 17 2 0 0 0 22 23 1 0 0 0 23 15 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 66 1 0 0 0 32 26 2 0 0 0 32 33 1 0 0 0 33 7 1 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 68 1 0 0 0 35 69 1 0 0 0 35 70 1 0 0 0 35 71 1 0 0 0 36 72 1 0 0 0 36 73 1 0 0 0 36 74 1 0 0 0 M END $$$$ Molecule-081-Anagrelide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 23 25 0 0 0 0 0 0 0 0999 V2000 -1.8552 1.9876 -0.1023 C 0 0 0 0 0 0 -1.6601 2.9923 -0.1130 H 0 0 0 0 0 0 -3.1850 1.5402 -0.1402 C 0 0 0 0 0 0 -3.9407 2.2294 -0.1781 H 0 0 0 0 0 0 -1.0723 -0.3371 -0.0349 C 0 0 0 0 0 0 -0.7995 1.0606 -0.0499 C 0 0 0 0 0 0 -2.4211 -0.7843 -0.0735 C 0 0 0 0 0 0 -3.4755 0.1623 -0.1262 C 0 0 0 0 0 0 1.5218 0.6940 0.0363 C 0 0 0 0 0 0 3.5288 -0.1118 0.1193 C 0 0 0 0 0 0 0.0875 -1.2870 0.0215 C 0 0 0 0 0 0 -0.0077 -1.9056 0.9176 H 0 0 0 0 0 0 0.0533 -1.9365 -0.8570 H 0 0 0 0 0 0 2.6468 -1.2849 0.1094 C 0 0 0 0 0 0 2.8287 -1.9010 -0.7738 H 0 0 0 0 0 0 2.7669 -1.8697 1.0239 H 0 0 0 0 0 0 2.8142 1.0162 0.0751 N 0 0 0 0 0 0 3.1750 1.9140 0.0719 H 0 0 0 0 0 0 0.4710 1.5332 -0.0144 N 0 0 0 0 0 0 1.3736 -0.6430 0.0545 N 0 0 0 0 0 0 4.7776 -0.1471 0.1629 O 0 0 0 0 0 0 -2.7747 -2.4494 -0.0567 Cl 0 0 0 0 0 0 -5.1118 -0.2902 -0.1745 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 11 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 17 1 0 0 0 9 19 2 0 0 0 9 20 1 0 0 0 10 14 1 0 0 0 10 17 1 0 0 0 10 21 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 17 18 1 0 0 0 M END $$$$ Molecule-082-Benserazide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 33 0 0 0 0 0 0 0 0999 V2000 -2.4930 1.4081 0.2580 C 0 0 0 0 0 0 -1.9128 2.2224 0.4776 H 0 0 0 0 0 0 -3.8497 1.4281 0.6211 C 0 0 0 0 0 0 -4.2382 2.2454 1.0969 H 0 0 0 0 0 0 -1.9358 0.2867 -0.4010 C 0 0 0 0 0 0 -4.6720 0.3273 0.3308 C 0 0 0 0 0 0 -2.7719 -0.8229 -0.6899 C 0 0 0 0 0 0 -4.1383 -0.8019 -0.3244 C 0 0 0 0 0 0 2.5592 -0.5863 0.5772 C 0 0 0 0 0 0 3.9569 -0.5016 0.0727 C 0 0 0 0 0 0 3.9333 -0.7352 -0.9945 H 0 0 0 0 0 0 -0.4960 0.3106 -0.7671 C 0 0 0 0 0 0 -0.2266 -0.5388 -1.4005 H 0 0 0 0 0 0 -0.2893 1.2208 -1.3385 H 0 0 0 0 0 0 4.5736 0.9124 0.2375 C 0 0 0 0 0 0 4.5157 1.2310 1.2816 H 0 0 0 0 0 0 5.6253 0.8911 -0.0591 H 0 0 0 0 0 0 1.6432 0.3004 0.1313 N 0 0 0 0 0 0 1.9672 1.0014 -0.4551 H 0 0 0 0 0 0 4.8519 -1.4895 0.7078 N 0 0 0 0 0 0 4.8309 -1.3151 1.7158 H 0 0 0 0 0 0 4.4327 -2.4118 0.5636 H 0 0 0 0 0 0 0.3286 0.2724 0.4567 N 0 0 0 0 0 0 0.1251 1.1208 0.9922 H 0 0 0 0 0 0 -5.9761 0.3710 0.6894 O 0 0 0 0 0 0 -6.5527 -0.3976 0.4936 H 0 0 0 0 0 0 -2.2531 -1.9091 -1.3160 O 0 0 0 0 0 0 -2.7953 -2.6956 -1.5192 H 0 0 0 0 0 0 -4.9581 -1.8505 -0.5907 O 0 0 0 0 0 0 -4.6291 -2.6534 -1.0428 H 0 0 0 0 0 0 3.9020 1.8663 -0.5892 O 0 0 0 0 0 0 4.3459 2.7243 -0.4161 H 0 0 0 0 0 0 2.2271 -1.4767 1.3958 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 6 2 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 33 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-083-Bromhexine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 38 39 0 0 0 0 0 0 0 0999 V2000 -2.5328 0.4477 1.0891 C 0 0 0 0 0 0 -1.7159 0.9660 1.4218 H 0 0 0 0 0 0 -4.9456 0.3128 0.8433 C 0 0 0 0 0 0 -5.8728 0.7166 0.9906 H 0 0 0 0 0 0 -2.3697 -0.8003 0.4397 C 0 0 0 0 0 0 -3.5302 -1.4906 -0.0121 C 0 0 0 0 0 0 -3.8078 1.0020 1.2899 C 0 0 0 0 0 0 -4.8129 -0.9277 0.1949 C 0 0 0 0 0 0 4.0809 0.0101 0.5604 C 0 0 0 0 0 0 4.1476 -1.0755 0.4423 H 0 0 0 0 0 0 5.0633 0.3664 0.8823 H 0 0 0 0 0 0 3.0192 0.3482 1.6448 C 0 0 0 0 0 0 3.0622 -0.4264 2.4161 H 0 0 0 0 0 0 3.2852 1.2945 2.1242 H 0 0 0 0 0 0 3.7211 0.6345 -0.8087 C 0 0 0 0 0 0 3.7859 1.7228 -0.7114 H 0 0 0 0 0 0 4.4657 0.3313 -1.5500 H 0 0 0 0 0 0 1.5600 0.4598 1.1045 C 0 0 0 0 0 0 0.8850 0.1413 1.8986 H 0 0 0 0 0 0 1.3293 1.5109 0.9053 H 0 0 0 0 0 0 2.2915 0.2442 -1.3029 C 0 0 0 0 0 0 1.8405 1.1446 -1.7275 H 0 0 0 0 0 0 2.3900 -0.4858 -2.1112 H 0 0 0 0 0 0 1.3265 -0.3498 -0.2133 C 0 0 0 0 0 0 1.6486 -1.3833 -0.0392 H 0 0 0 0 0 0 -0.9777 -1.3148 0.2716 C 0 0 0 0 0 0 -0.5721 -1.4304 1.2775 H 0 0 0 0 0 0 -0.9487 -2.3195 -0.1545 H 0 0 0 0 0 0 -0.4771 -0.5494 -2.0299 C 0 0 0 0 0 0 -0.0261 -1.4607 -2.4297 H 0 0 0 0 0 0 -1.5552 -0.5998 -2.1949 H 0 0 0 0 0 0 -0.1252 0.3036 -2.6086 H 0 0 0 0 0 0 -3.4540 -2.6789 -0.6451 N 0 0 0 0 0 0 -2.6003 -3.0987 -0.8220 H 0 0 0 0 0 0 -4.2671 -3.1222 -0.9319 H 0 0 0 0 0 0 -0.1454 -0.3848 -0.5760 N 0 0 0 0 0 0 -3.9879 2.6447 2.1452 Br 0 0 0 0 0 0 -6.3719 -1.7823 -0.3722 Br 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 8 1 0 0 0 6 33 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 9 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 36 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 29 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END $$$$ Molecule-084-Etodolac Cerius2 10300711153D 1 1.00000 42 44 0 0 0 0 0 0 0 0999 V2000 11.2124 -5.0407 1.9131 C 0 0 0 0 0 0 10.2043 -5.7052 2.6643 C 0 0 0 0 0 0 14.0215 -5.8573 -2.8697 C 0 0 0 0 0 0 13.8330 -4.4013 -2.6995 C 0 0 0 0 0 0 14.8764 -3.5775 -2.4688 O 0 0 0 0 0 0 12.7009 -3.8775 -2.7895 O 0 0 0 0 0 0 11.9289 -5.8285 0.9819 C 0 0 0 0 0 0 11.6631 -7.1880 0.8025 C 0 0 0 0 0 0 12.9251 -5.4832 0.1467 N 0 0 0 0 0 0 13.3152 -6.5632 -0.5587 C 0 0 0 0 0 0 12.5300 -7.6509 -0.1822 C 0 0 0 0 0 0 12.6710 -8.9995 -0.7608 C 0 0 0 0 0 0 13.4788 -8.9351 -2.0846 C 0 0 0 0 0 0 14.6248 -8.0543 -1.9818 O 0 0 0 0 0 0 14.3995 -6.6656 -1.5813 C 0 0 0 0 0 0 15.7644 -6.2001 -0.9665 C 0 0 0 0 0 0 16.2901 -7.0585 0.2129 C 0 0 0 0 0 0 9.9368 -7.0817 2.4845 C 0 0 0 0 0 0 10.6669 -7.8391 1.5476 C 0 0 0 0 0 0 11.5533 -3.5933 2.0447 C 0 0 0 0 0 0 10.7550 -2.7486 3.0669 C 0 0 0 0 0 0 9.6481 -5.1988 3.3546 H 0 0 0 0 0 0 13.0991 -6.2688 -3.2857 H 0 0 0 0 0 0 14.7963 -6.0032 -3.6254 H 0 0 0 0 0 0 13.1885 -9.6347 -0.0385 H 0 0 0 0 0 0 11.6854 -9.4258 -0.9609 H 0 0 0 0 0 0 13.8393 -9.9353 -2.3334 H 0 0 0 0 0 0 12.8293 -8.6103 -2.9010 H 0 0 0 0 0 0 16.5282 -6.2117 -1.7492 H 0 0 0 0 0 0 15.6827 -5.1720 -0.6064 H 0 0 0 0 0 0 17.2440 -6.6585 0.5621 H 0 0 0 0 0 0 15.5856 -7.0436 1.0463 H 0 0 0 0 0 0 16.4459 -8.0922 -0.1007 H 0 0 0 0 0 0 9.2060 -7.5336 3.0393 H 0 0 0 0 0 0 10.4745 -8.8344 1.4160 H 0 0 0 0 0 0 12.6106 -3.5175 2.3133 H 0 0 0 0 0 0 11.4260 -3.1253 1.0645 H 0 0 0 0 0 0 11.1123 -1.7170 3.0505 H 0 0 0 0 0 0 9.6924 -2.7477 2.8160 H 0 0 0 0 0 0 10.8887 -3.1420 4.0767 H 0 0 0 0 0 0 14.7097 -2.6170 -2.3741 H 0 0 0 0 0 0 13.3064 -4.5947 0.0674 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 20 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 41 1 0 0 0 7 8 2 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 7 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 2 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END $$$$ Molecule-085_Famciclovir Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 42 43 0 0 0 0 0 0 0 0999 V2000 4.0283 -1.8230 0.5924 C 0 0 0 0 0 0 3.0973 -1.0386 -0.0767 C 0 0 0 0 0 0 5.3037 -1.2940 0.8397 C 0 0 0 0 0 0 6.0124 -1.8399 1.3302 H 0 0 0 0 0 0 2.2255 -2.9520 0.4029 C 0 0 0 0 0 0 1.5569 -3.7226 0.4810 H 0 0 0 0 0 0 4.6400 0.7177 -0.2478 C 0 0 0 0 0 0 -0.9418 3.8126 0.9026 C 0 0 0 0 0 0 -3.7561 -2.2983 0.4260 C 0 0 0 0 0 0 -2.1113 4.2121 1.7048 C 0 0 0 0 0 0 -2.2542 3.5037 2.5210 H 0 0 0 0 0 0 -1.9737 5.2085 2.1286 H 0 0 0 0 0 0 -3.0010 4.2213 1.0749 H 0 0 0 0 0 0 -4.5322 -2.8512 -0.6980 C 0 0 0 0 0 0 -5.0981 -2.0533 -1.1795 H 0 0 0 0 0 0 -3.8548 -3.3018 -1.4237 H 0 0 0 0 0 0 -5.2317 -3.6153 -0.3533 H 0 0 0 0 0 0 0.0034 -0.2673 0.0448 C 0 0 0 0 0 0 0.7151 0.5352 0.2536 H 0 0 0 0 0 0 -0.2767 -0.7082 1.0056 H 0 0 0 0 0 0 -1.2601 0.3620 -0.6313 C 0 0 0 0 0 0 -0.9502 0.7758 -1.5967 H 0 0 0 0 0 0 0.7378 -1.3461 -0.7987 C 0 0 0 0 0 0 0.0811 -2.2115 -0.9196 H 0 0 0 0 0 0 0.9537 -0.9558 -1.7974 H 0 0 0 0 0 0 -1.8069 1.5526 0.2120 C 0 0 0 0 0 0 -2.7229 1.9399 -0.2424 H 0 0 0 0 0 0 -2.0388 1.2138 1.2258 H 0 0 0 0 0 0 -2.3876 -0.6742 -0.9198 C 0 0 0 0 0 0 -3.2434 -0.1682 -1.3753 H 0 0 0 0 0 0 -2.0318 -1.4169 -1.6369 H 0 0 0 0 0 0 3.4824 -3.0102 0.8866 N 0 0 0 0 0 0 3.4009 0.2163 -0.4950 N 0 0 0 0 0 0 5.5720 -0.0296 0.4084 N 0 0 0 0 0 0 1.9677 -1.7593 -0.1836 N 0 0 0 0 0 0 4.9400 1.9564 -0.6508 N 0 0 0 0 0 0 4.2691 2.4881 -1.1056 H 0 0 0 0 0 0 5.8232 2.3186 -0.4848 H 0 0 0 0 0 0 0.0232 4.6014 0.7887 O 0 0 0 0 0 0 -3.9610 -2.7283 1.5830 O 0 0 0 0 0 0 -0.8436 2.6173 0.2592 O 0 0 0 0 0 0 -2.8093 -1.3301 0.2854 O 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 34 2 0 0 0 5 6 1 0 0 0 5 32 2 0 0 0 5 35 1 0 0 0 7 33 2 0 0 0 7 34 1 0 0 0 7 36 1 0 0 0 8 10 1 0 0 0 8 39 2 0 0 0 8 41 1 0 0 0 9 14 1 0 0 0 9 40 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 23 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 29 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 35 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 41 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 42 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END $$$$ Molecule-086-Isocarboxazid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 30 31 0 0 0 0 0 0 0 0999 V2000 5.5839 -0.3640 0.3868 C 0 0 0 0 0 0 6.5761 -0.5045 0.5922 H 0 0 0 0 0 0 4.9634 -1.1083 -0.6323 C 0 0 0 0 0 0 5.5051 -1.7909 -1.1675 H 0 0 0 0 0 0 4.8383 0.5738 1.1228 C 0 0 0 0 0 0 5.2885 1.1153 1.8644 H 0 0 0 0 0 0 3.5982 -0.9145 -0.9159 C 0 0 0 0 0 0 3.1669 -1.4672 -1.6609 H 0 0 0 0 0 0 3.4734 0.7677 0.8390 C 0 0 0 0 0 0 2.9470 1.4550 1.3846 H 0 0 0 0 0 0 -3.6341 0.5006 -0.0220 C 0 0 0 0 0 0 -3.1936 1.4214 -0.0507 H 0 0 0 0 0 0 2.8344 0.0264 -0.1839 C 0 0 0 0 0 0 -3.0143 -0.7239 0.2026 C 0 0 0 0 0 0 -4.9817 0.2249 -0.2010 C 0 0 0 0 0 0 -1.6526 -0.9692 0.4382 C 0 0 0 0 0 0 -6.0679 1.1755 -0.4686 C 0 0 0 0 0 0 -5.6932 2.1993 -0.5175 H 0 0 0 0 0 0 -6.5396 0.9244 -1.4191 H 0 0 0 0 0 0 -6.8106 1.1068 0.3268 H 0 0 0 0 0 0 1.3949 0.2465 -0.4740 C 0 0 0 0 0 0 1.2381 1.3052 -0.6992 H 0 0 0 0 0 0 1.0760 -0.3324 -1.3463 H 0 0 0 0 0 0 -0.7459 0.0367 0.4601 N 0 0 0 0 0 0 -1.0565 0.9431 0.3098 H 0 0 0 0 0 0 -3.9772 -1.6643 0.1529 N 0 0 0 0 0 0 0.5816 -0.1477 0.6935 N 0 0 0 0 0 0 0.7466 -1.1472 0.8525 H 0 0 0 0 0 0 -5.1381 -1.1118 -0.0847 O 0 0 0 0 0 0 -1.2712 -2.1485 0.6277 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 15 2 0 0 0 13 21 1 0 0 0 14 16 1 0 0 0 14 26 2 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 16 24 1 0 0 0 16 30 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 M END $$$$ Molecule-087-Mianserin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 40 43 0 0 0 0 0 0 0 0999 V2000 -1.2902 -4.0052 0.6806 C 0 0 0 0 0 0 -1.4008 -5.0029 0.8774 H 0 0 0 0 0 0 -2.0289 -3.0606 1.4036 C 0 0 0 0 0 0 -2.6746 -3.3703 2.1344 H 0 0 0 0 0 0 4.0809 -0.9978 0.3298 C 0 0 0 0 0 0 4.9922 -1.4285 0.5030 H 0 0 0 0 0 0 3.7630 0.2339 0.9233 C 0 0 0 0 0 0 4.4406 0.6985 1.5324 H 0 0 0 0 0 0 -0.3876 -3.5756 -0.3027 C 0 0 0 0 0 0 0.1603 -4.2828 -0.7993 H 0 0 0 0 0 0 -1.8879 -1.6920 1.1197 C 0 0 0 0 0 0 -2.4530 -1.0516 1.6756 H 0 0 0 0 0 0 3.1421 -1.6428 -0.4933 C 0 0 0 0 0 0 3.3866 -2.5489 -0.9002 H 0 0 0 0 0 0 2.5141 0.8288 0.6756 C 0 0 0 0 0 0 2.2990 1.7253 1.1173 H 0 0 0 0 0 0 -0.2199 -2.1970 -0.5843 C 0 0 0 0 0 0 -1.0131 -1.2218 0.1008 C 0 0 0 0 0 0 1.8755 -1.0597 -0.7401 C 0 0 0 0 0 0 1.5658 0.2082 -0.1734 C 0 0 0 0 0 0 0.8523 -1.7890 -1.5366 C 0 0 0 0 0 0 1.2947 -2.6529 -2.0414 H 0 0 0 0 0 0 0.4500 -1.1522 -2.3279 H 0 0 0 0 0 0 -0.9418 0.2414 -0.3034 C 0 0 0 0 0 0 -1.8077 1.2372 0.5429 C 0 0 0 0 0 0 -2.8480 0.9005 0.5252 H 0 0 0 0 0 0 -1.4523 1.2297 1.5785 H 0 0 0 0 0 0 -0.3922 3.1506 -0.1691 C 0 0 0 0 0 0 0.0989 3.2727 0.8016 H 0 0 0 0 0 0 -0.4130 4.1240 -0.6673 H 0 0 0 0 0 0 0.4296 2.1751 -1.0410 C 0 0 0 0 0 0 -0.0030 2.1453 -2.0455 H 0 0 0 0 0 0 1.4446 2.5706 -1.1516 H 0 0 0 0 0 0 -2.6593 3.5739 0.7577 C 0 0 0 0 0 0 -3.6853 3.2010 0.7784 H 0 0 0 0 0 0 -2.3122 3.7018 1.7861 H 0 0 0 0 0 0 -2.6780 4.5507 0.2699 H 0 0 0 0 0 0 0.3873 0.8414 -0.4656 N 0 0 0 0 0 0 -1.7811 2.6344 0.0038 N 0 0 0 0 0 0 -1.4007 0.2449 -1.2985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 39 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 39 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 39 1 0 0 0 40 24 1 0 0 0 M END $$$$ Molecule-088-Moxisylyte Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 45 45 0 0 0 0 0 0 0 0999 V2000 -2.4647 0.8865 -0.5971 C 0 0 0 0 0 0 -3.0317 1.6217 -1.0120 H 0 0 0 0 0 0 -0.9135 -1.1327 0.5411 C 0 0 0 0 0 0 -0.3443 -1.8711 0.9571 H 0 0 0 0 0 0 -2.3191 -1.2588 0.5509 C 0 0 0 0 0 0 -1.0545 1.0247 -0.6131 C 0 0 0 0 0 0 -3.1083 -0.2344 -0.0264 C 0 0 0 0 0 0 -0.2754 -0.0101 -0.0299 C 0 0 0 0 0 0 -5.5314 0.3235 -0.4209 C 0 0 0 0 0 0 -2.9565 -2.4555 1.1616 C 0 0 0 0 0 0 -3.6137 -2.1463 1.9764 H 0 0 0 0 0 0 -3.5486 -2.9803 0.4095 H 0 0 0 0 0 0 -2.2268 -3.1596 1.5666 H 0 0 0 0 0 0 -6.8671 -0.2345 -0.1784 C 0 0 0 0 0 0 -6.9494 -1.2023 -0.6741 H 0 0 0 0 0 0 -7.0129 -0.3689 0.8940 H 0 0 0 0 0 0 -7.6487 0.4251 -0.5606 H 0 0 0 0 0 0 0.4155 1.9169 -2.4925 C 0 0 0 0 0 0 0.7079 2.8363 -3.0046 H 0 0 0 0 0 0 1.3239 1.3772 -2.2239 H 0 0 0 0 0 0 -0.1580 1.3067 -3.1937 H 0 0 0 0 0 0 0.3260 3.1291 -0.2163 C 0 0 0 0 0 0 0.6136 4.0779 -0.6746 H 0 0 0 0 0 0 -0.3079 3.3483 0.6458 H 0 0 0 0 0 0 1.2328 2.6360 0.1350 H 0 0 0 0 0 0 -0.4444 2.2516 -1.2419 C 0 0 0 0 0 0 -1.2440 2.8995 -1.6184 H 0 0 0 0 0 0 3.4857 -0.1734 0.2056 C 0 0 0 0 0 0 3.5057 0.0767 -0.8597 H 0 0 0 0 0 0 3.5886 0.7632 0.7619 H 0 0 0 0 0 0 2.0908 -0.7788 0.4797 C 0 0 0 0 0 0 2.0150 -1.7510 -0.0135 H 0 0 0 0 0 0 1.9376 -0.9033 1.5530 H 0 0 0 0 0 0 5.8903 -0.7155 -0.1468 C 0 0 0 0 0 0 5.7505 -0.6593 -1.2284 H 0 0 0 0 0 0 6.2441 0.2547 0.2115 H 0 0 0 0 0 0 6.6674 -1.4609 0.0357 H 0 0 0 0 0 0 4.8149 -1.3550 1.9851 C 0 0 0 0 0 0 5.0481 -0.4281 2.5151 H 0 0 0 0 0 0 3.9240 -1.7980 2.4296 H 0 0 0 0 0 0 5.6307 -2.0627 2.1479 H 0 0 0 0 0 0 4.6156 -1.1073 0.5252 N 0 0 0 0 0 0 -5.4276 1.4268 -1.0030 O 0 0 0 0 0 0 -4.4645 -0.4047 0.0093 O 0 0 0 0 0 0 1.0836 0.1036 -0.0340 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 7 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 8 2 0 0 0 5 7 2 0 0 0 5 10 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 14 1 0 0 0 9 43 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 42 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 45 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 42 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 38 42 1 0 0 0 M END $$$$ Molecule-089-Pimozide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 60 64 0 0 0 0 0 0 0 0999 V2000 6.7005 -1.3178 2.2381 C 0 0 0 0 0 0 6.7290 -1.5474 3.2343 H 0 0 0 0 0 0 7.8875 -1.3663 1.4738 C 0 0 0 0 0 0 8.7697 -1.6295 1.9192 H 0 0 0 0 0 0 -5.3745 -1.7790 -0.0717 C 0 0 0 0 0 0 -5.5000 -1.7943 0.9436 H 0 0 0 0 0 0 -4.2549 -0.9876 -2.0759 C 0 0 0 0 0 0 -3.5448 -0.4276 -2.5494 H 0 0 0 0 0 0 -4.6914 1.8767 1.2356 C 0 0 0 0 0 0 -4.8880 1.3153 2.0680 H 0 0 0 0 0 0 -3.7302 2.1561 -0.9765 C 0 0 0 0 0 0 -3.2070 1.8099 -1.7812 H 0 0 0 0 0 0 -6.2226 -2.5788 -0.8593 C 0 0 0 0 0 0 -6.9369 -3.1584 -0.4129 H 0 0 0 0 0 0 -5.1039 -1.7840 -2.8661 C 0 0 0 0 0 0 -5.0028 -1.7843 -3.8839 H 0 0 0 0 0 0 -5.1657 3.2011 1.1986 C 0 0 0 0 0 0 -5.6880 3.5791 1.9926 H 0 0 0 0 0 0 -4.2044 3.4802 -1.0167 C 0 0 0 0 0 0 -4.0246 4.0624 -1.8382 H 0 0 0 0 0 0 5.4754 -0.9562 1.6366 C 0 0 0 0 0 0 4.6264 -0.9314 2.2003 H 0 0 0 0 0 0 7.8626 -1.0547 0.0990 C 0 0 0 0 0 0 8.7144 -1.0877 -0.4644 H 0 0 0 0 0 0 -4.3749 -0.9636 -0.6624 C 0 0 0 0 0 0 -3.9681 1.3239 0.1473 C 0 0 0 0 0 0 -6.0899 -2.5790 -2.2581 C 0 0 0 0 0 0 -4.9256 4.0029 0.0699 C 0 0 0 0 0 0 6.6334 -0.6972 -0.4775 C 0 0 0 0 0 0 5.4499 -0.6405 0.2609 C 0 0 0 0 0 0 5.0319 -0.1055 -1.7969 C 0 0 0 0 0 0 -1.9690 -0.3034 -0.0781 C 0 0 0 0 0 0 -1.7624 -1.3760 -0.0662 H 0 0 0 0 0 0 -1.7069 0.0620 -1.0730 H 0 0 0 0 0 0 2.8023 1.1216 0.6939 C 0 0 0 0 0 0 3.2884 2.0259 0.3167 H 0 0 0 0 0 0 3.2483 0.8908 1.6619 H 0 0 0 0 0 0 2.3139 -1.3617 0.1591 C 0 0 0 0 0 0 2.9698 -1.9930 0.7600 H 0 0 0 0 0 0 2.0613 -1.9369 -0.7368 H 0 0 0 0 0 0 -3.4958 -0.1019 0.1992 C 0 0 0 0 0 0 -3.6120 -0.4542 1.2305 H 0 0 0 0 0 0 3.0461 -0.0566 -0.2922 C 0 0 0 0 0 0 2.5453 0.2525 -1.2187 H 0 0 0 0 0 0 -1.0362 0.3936 0.9503 C 0 0 0 0 0 0 -1.2917 1.4572 0.9561 H 0 0 0 0 0 0 -1.2256 0.0074 1.9562 H 0 0 0 0 0 0 1.2804 1.3886 0.8986 C 0 0 0 0 0 0 1.1162 1.7188 1.9294 H 0 0 0 0 0 0 0.9836 2.2078 0.2375 H 0 0 0 0 0 0 1.0152 -1.0957 0.9738 C 0 0 0 0 0 0 0.3295 -1.9286 0.8040 H 0 0 0 0 0 0 1.2476 -1.0821 2.0438 H 0 0 0 0 0 0 -6.8782 -3.3157 -2.9897 F 0 0 0 0 0 0 -5.3705 5.2282 0.0308 F 0 0 0 0 0 0 6.3434 -0.3645 -1.7355 N 0 0 0 0 0 0 6.9633 -0.3161 -2.4776 H 0 0 0 0 0 0 4.4517 -0.2651 -0.5797 N 0 0 0 0 0 0 0.4036 0.2121 0.5836 N 0 0 0 0 0 0 4.4675 0.2359 -2.8599 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 21 2 0 0 0 3 4 1 0 0 0 3 23 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 25 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 26 2 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 28 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 25 41 1 0 0 0 26 41 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 58 1 0 0 0 31 56 1 0 0 0 31 58 1 0 0 0 31 60 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 41 1 0 0 0 32 45 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 43 1 0 0 0 35 48 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 43 1 0 0 0 38 51 1 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 43 58 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 59 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 59 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 59 1 0 0 0 56 57 1 0 0 0 M END $$$$ Molecule-090_Recainam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 44 0 0 0 0 0 0 0 0999 V2000 -6.5114 0.3397 0.2222 C 0 0 0 0 0 0 -7.5252 0.4691 0.2679 H 0 0 0 0 0 0 -5.9347 -0.8525 0.6835 C 0 0 0 0 0 0 -6.5488 -1.5767 1.0668 H 0 0 0 0 0 0 -5.6965 1.3574 -0.2945 C 0 0 0 0 0 0 -6.1400 2.2221 -0.6146 H 0 0 0 0 0 0 -4.5355 -1.0500 0.6352 C 0 0 0 0 0 0 -4.2949 1.1911 -0.3769 C 0 0 0 0 0 0 -3.7142 -0.0309 0.0677 C 0 0 0 0 0 0 -1.7417 -1.0729 -0.8511 C 0 0 0 0 0 0 -4.0102 -2.3174 1.2113 C 0 0 0 0 0 0 -4.3511 -3.1621 0.6099 H 0 0 0 0 0 0 -2.9227 -2.3470 1.2585 H 0 0 0 0 0 0 -4.3787 -2.4412 2.2318 H 0 0 0 0 0 0 -3.4608 2.2878 -0.9401 C 0 0 0 0 0 0 -4.0528 3.1555 -1.2387 H 0 0 0 0 0 0 -2.7350 2.6181 -0.1949 H 0 0 0 0 0 0 -2.9257 1.9281 -1.8209 H 0 0 0 0 0 0 5.8037 1.7745 0.0385 C 0 0 0 0 0 0 4.9567 2.4241 0.2616 H 0 0 0 0 0 0 6.6830 2.1874 0.5371 H 0 0 0 0 0 0 5.9762 1.7815 -1.0397 H 0 0 0 0 0 0 6.7671 -0.5751 0.3379 C 0 0 0 0 0 0 7.0283 -0.6455 -0.7203 H 0 0 0 0 0 0 7.6236 -0.1766 0.8856 H 0 0 0 0 0 0 6.5601 -1.5797 0.7130 H 0 0 0 0 0 0 1.9812 -0.7079 -0.5596 C 0 0 0 0 0 0 2.1355 -0.5969 -1.6368 H 0 0 0 0 0 0 2.1356 -1.7595 -0.3004 H 0 0 0 0 0 0 5.5282 0.3316 0.5367 C 0 0 0 0 0 0 5.3167 0.3646 1.6109 H 0 0 0 0 0 0 0.5241 -0.3131 -0.2153 C 0 0 0 0 0 0 0.3608 -0.4322 0.8600 H 0 0 0 0 0 0 0.3583 0.7342 -0.4849 H 0 0 0 0 0 0 3.0298 0.1500 0.1883 C 0 0 0 0 0 0 2.8960 1.2002 -0.0815 H 0 0 0 0 0 0 2.8833 0.0391 1.2664 H 0 0 0 0 0 0 -2.3704 -0.1751 -0.0573 N 0 0 0 0 0 0 -1.8124 0.4558 0.4181 H 0 0 0 0 0 0 -0.3973 -1.1386 -0.9298 N 0 0 0 0 0 0 -0.0354 -1.8099 -1.5288 H 0 0 0 0 0 0 4.3917 -0.3012 -0.1800 N 0 0 0 0 0 0 4.5222 -0.1344 -1.1810 H 0 0 0 0 0 0 -2.3728 -1.8848 -1.5643 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 7 9 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 38 1 0 0 0 10 38 1 0 0 0 10 40 1 0 0 0 10 44 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 30 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 32 1 0 0 0 27 35 1 0 0 0 30 31 1 0 0 0 30 42 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 40 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 42 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 M END $$$$ Molecule-091_Ceftizoxime Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 38 40 0 0 0 0 0 0 0 0999 V2000 2.8793 -0.1952 0.6515 C 0 0 0 0 0 0 4.0748 -0.5160 1.3085 C 0 0 0 0 0 0 4.8448 0.1424 1.4393 H 0 0 0 0 0 0 2.6036 -2.3478 1.2444 C 0 0 0 0 0 0 -4.0559 -1.9648 -0.1800 C 0 0 0 0 0 0 -4.9244 -2.4112 0.1296 H 0 0 0 0 0 0 -3.8967 -0.5661 -0.0168 C 0 0 0 0 0 0 2.5626 1.0616 0.0725 C 0 0 0 0 0 0 1.3256 1.3529 -0.5675 C 0 0 0 0 0 0 -2.0448 1.0998 -0.3934 C 0 0 0 0 0 0 -4.8752 0.1917 0.6697 C 0 0 0 0 0 0 -0.9618 0.6713 -1.2828 C 0 0 0 0 0 0 -0.9180 1.2828 -2.1889 H 0 0 0 0 0 0 -1.8426 -0.6033 -1.4624 C 0 0 0 0 0 0 -2.2635 -0.6901 -2.4709 H 0 0 0 0 0 0 -3.0289 -2.8607 -0.7772 C 0 0 0 0 0 0 -3.0032 -3.7915 -0.2078 H 0 0 0 0 0 0 -3.3280 -3.1015 -1.7990 H 0 0 0 0 0 0 4.6600 4.0803 -0.0886 C 0 0 0 0 0 0 4.8690 4.2049 0.9751 H 0 0 0 0 0 0 5.5358 3.6586 -0.5843 H 0 0 0 0 0 0 4.4372 5.0539 -0.5250 H 0 0 0 0 0 0 0.3049 0.4626 -0.6441 N 0 0 0 0 0 0 0.4410 -0.3885 -0.2155 H 0 0 0 0 0 0 2.0775 -1.2740 0.6465 N 0 0 0 0 0 0 3.5459 1.9935 0.1662 N 0 0 0 0 0 0 1.9406 -3.5072 1.3122 N 0 0 0 0 0 0 1.0556 -3.5763 0.9222 H 0 0 0 0 0 0 2.3425 -4.2738 1.7486 H 0 0 0 0 0 0 -2.7586 -0.0257 -0.5405 N 0 0 0 0 0 0 -4.8100 1.5322 0.8041 O 0 0 0 0 0 0 -5.5228 1.9970 1.2867 H 0 0 0 0 0 0 1.1311 2.4732 -1.0968 O 0 0 0 0 0 0 -2.1844 2.1355 0.2936 O 0 0 0 0 0 0 -5.8923 -0.3276 1.1850 O 0 0 0 0 0 0 3.5378 3.2229 -0.2681 O 0 0 0 0 0 0 4.1851 -2.1360 1.9068 S 0 0 0 0 0 0 -1.3334 -2.2056 -0.7954 S 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 4 25 2 0 0 0 4 27 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 16 1 0 0 0 7 11 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 26 2 0 0 0 9 23 1 0 0 0 9 33 2 0 0 0 10 12 1 0 0 0 10 30 1 0 0 0 10 34 2 0 0 0 11 31 1 0 0 0 11 35 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 36 1 0 0 0 23 24 1 0 0 0 26 36 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-092_Cycloserine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8951 0.6330 -0.0267 C 0 0 0 0 0 0 -0.1763 -0.5747 0.3851 C 0 0 0 0 0 0 -0.5215 -0.8854 1.3739 H 0 0 0 0 0 0 1.2791 -0.0474 0.4457 C 0 0 0 0 0 0 1.6919 -0.1297 1.4537 H 0 0 0 0 0 0 1.9356 -0.5635 -0.2586 H 0 0 0 0 0 0 -0.0600 1.6624 -0.1780 N 0 0 0 0 0 0 -0.3452 2.5504 -0.4452 H 0 0 0 0 0 0 -0.3441 -1.6844 -0.5701 N 0 0 0 0 0 0 -1.3437 -1.9001 -0.6090 H 0 0 0 0 0 0 -0.0832 -1.3338 -1.4952 H 0 0 0 0 0 0 -2.1304 0.7141 -0.2059 O 0 0 0 0 0 0 1.1702 1.3290 0.0786 O 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 12 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M END $$$$ Molecule-093-Benzbromarone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 34 36 0 0 0 0 0 0 0 0999 V2000 -1.1415 -0.8159 -0.4788 C 0 0 0 0 0 0 -2.4564 -1.0538 -0.0830 C 0 0 0 0 0 0 -0.4026 -1.8158 -1.1442 C 0 0 0 0 0 0 0.5556 -1.6473 -1.4557 H 0 0 0 0 0 0 -3.0792 -2.2907 -0.3130 C 0 0 0 0 0 0 -4.0428 -2.4469 -0.0126 H 0 0 0 0 0 0 -1.0153 -3.0653 -1.3816 C 0 0 0 0 0 0 -0.4932 -3.8038 -1.8591 H 0 0 0 0 0 0 -2.3457 -3.3027 -0.9674 C 0 0 0 0 0 0 -2.7805 -4.2113 -1.1445 H 0 0 0 0 0 0 2.8054 1.0579 -0.7525 C 0 0 0 0 0 0 2.7182 1.7614 -1.4908 H 0 0 0 0 0 0 1.8467 -0.3453 0.9799 C 0 0 0 0 0 0 1.0541 -0.6723 1.5378 H 0 0 0 0 0 0 -0.8315 0.4939 -0.1068 C 0 0 0 0 0 0 1.6610 0.6275 -0.0349 C 0 0 0 0 0 0 4.2423 -0.4424 0.5268 C 0 0 0 0 0 0 4.0820 0.5311 -0.4794 C 0 0 0 0 0 0 3.1192 -0.8799 1.2560 C 0 0 0 0 0 0 -1.9961 0.9985 0.4982 C 0 0 0 0 0 0 0.3846 1.1711 -0.3188 C 0 0 0 0 0 0 -3.2381 3.1608 0.2731 C 0 0 0 0 0 0 -4.2015 2.6482 0.2247 H 0 0 0 0 0 0 -3.3867 4.1337 0.7454 H 0 0 0 0 0 0 -2.8685 3.3201 -0.7424 H 0 0 0 0 0 0 -2.2232 2.3340 1.0917 C 0 0 0 0 0 0 -1.2905 2.8949 1.1688 H 0 0 0 0 0 0 -2.6067 2.1957 2.1049 H 0 0 0 0 0 0 5.4649 -0.9582 0.7988 O 0 0 0 0 0 0 6.2558 -0.6627 0.3001 H 0 0 0 0 0 0 -2.9654 0.0478 0.5061 O 0 0 0 0 0 0 0.3053 2.3279 -0.7968 O 0 0 0 0 0 0 5.5405 1.1392 -1.4663 Br 0 0 0 0 0 0 3.2895 -2.1638 2.5951 Br 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 15 1 0 0 0 2 5 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 13 19 1 0 0 0 15 20 2 0 0 0 15 21 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 17 29 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 26 1 0 0 0 20 31 1 0 0 0 21 32 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 M END $$$$ Molecule-094-Quetiapine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 52 55 0 0 0 0 0 0 0 0999 V2000 -2.9944 3.1693 1.4672 C 0 0 0 0 0 0 -2.5619 3.7900 2.1556 H 0 0 0 0 0 0 -5.3541 -3.2451 1.1875 C 0 0 0 0 0 0 -5.4429 -4.0782 1.7744 H 0 0 0 0 0 0 -4.2801 3.4508 0.9787 C 0 0 0 0 0 0 -4.7817 4.2797 1.3065 H 0 0 0 0 0 0 -6.5061 -2.5809 0.7318 C 0 0 0 0 0 0 -7.4325 -2.9291 0.9900 H 0 0 0 0 0 0 -2.3042 2.0329 1.0102 C 0 0 0 0 0 0 -1.3733 1.8416 1.3912 H 0 0 0 0 0 0 -4.0800 -2.7632 0.8359 C 0 0 0 0 0 0 -3.2487 -3.2563 1.1723 H 0 0 0 0 0 0 -4.8793 2.5883 0.0452 C 0 0 0 0 0 0 -5.8212 2.8002 -0.2933 H 0 0 0 0 0 0 -6.3846 -1.4434 -0.0864 C 0 0 0 0 0 0 -7.2317 -0.9789 -0.4232 H 0 0 0 0 0 0 -2.8778 1.1668 0.0459 C 0 0 0 0 0 0 -3.9458 -1.6079 0.0377 C 0 0 0 0 0 0 -4.1937 1.4431 -0.4121 C 0 0 0 0 0 0 -5.1103 -0.9562 -0.4459 C 0 0 0 0 0 0 -2.1379 0.0375 -0.3888 C 0 0 0 0 0 0 1.1341 1.6038 -0.8185 C 0 0 0 0 0 0 1.6477 2.3087 -1.4805 H 0 0 0 0 0 0 1.0182 2.0886 0.1536 H 0 0 0 0 0 0 1.4617 -0.8190 -1.3681 C 0 0 0 0 0 0 2.0230 -1.7213 -1.1200 H 0 0 0 0 0 0 1.5776 -0.6396 -2.4411 H 0 0 0 0 0 0 -0.2791 1.3502 -1.4151 C 0 0 0 0 0 0 -0.8918 2.2410 -1.2697 H 0 0 0 0 0 0 -0.1812 1.2383 -2.4993 H 0 0 0 0 0 0 -0.0371 -1.0767 -1.0352 C 0 0 0 0 0 0 -0.4595 -1.7274 -1.8064 H 0 0 0 0 0 0 -0.0610 -1.6212 -0.0854 H 0 0 0 0 0 0 3.4366 0.6046 -0.6457 C 0 0 0 0 0 0 3.6612 1.5723 -0.1858 H 0 0 0 0 0 0 3.7801 0.6474 -1.6835 H 0 0 0 0 0 0 7.9546 -0.3144 0.8304 C 0 0 0 0 0 0 8.2797 -0.2070 -0.2069 H 0 0 0 0 0 0 7.9599 0.6691 1.3057 H 0 0 0 0 0 0 4.2694 -0.4449 0.1262 C 0 0 0 0 0 0 3.8669 -0.5370 1.1394 H 0 0 0 0 0 0 4.2014 -1.4125 -0.3759 H 0 0 0 0 0 0 6.5327 -0.9011 0.8700 C 0 0 0 0 0 0 6.5460 -1.8887 0.3996 H 0 0 0 0 0 0 6.2247 -1.0074 1.9144 H 0 0 0 0 0 0 -2.6884 -1.2023 -0.2624 N 0 0 0 0 0 0 -0.8599 0.1204 -0.9040 N 0 0 0 0 0 0 1.9572 0.3641 -0.5994 N 0 0 0 0 0 0 8.8580 -1.1747 1.5195 O 0 0 0 0 0 0 9.7326 -0.7351 1.4540 H 0 0 0 0 0 0 5.6450 -0.0124 0.1642 O 0 0 0 0 0 0 -5.0234 0.4030 -1.5351 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 18 20 1 0 0 0 18 46 1 0 0 0 19 52 1 0 0 0 20 52 1 0 0 0 21 46 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 22 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 25 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 47 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 47 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 40 1 0 0 0 34 48 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 43 1 0 0 0 37 49 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 51 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 51 1 0 0 0 49 50 1 0 0 0 M END $$$$ Molecule-095-Almotriptan Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 48 50 0 0 0 0 0 0 0 0999 V2000 0.8951 -1.3710 -0.4446 C 0 0 0 0 0 0 0.3007 -2.4173 0.2594 C 0 0 0 0 0 0 0.1492 -0.6116 -1.3656 C 0 0 0 0 0 0 0.5904 0.1619 -1.8678 H 0 0 0 0 0 0 -1.0465 -2.7558 0.0656 C 0 0 0 0 0 0 -1.4684 -3.5266 0.5868 H 0 0 0 0 0 0 -1.8007 -2.0072 -0.8616 C 0 0 0 0 0 0 -2.7846 -2.2504 -1.0019 H 0 0 0 0 0 0 2.2279 -1.3021 -0.0331 C 0 0 0 0 0 0 -1.2167 -0.9294 -1.5799 C 0 0 0 0 0 0 2.3780 -2.3143 0.9196 C 0 0 0 0 0 0 3.2412 -2.5339 1.4212 H 0 0 0 0 0 0 3.2911 -0.3773 -0.4927 C 0 0 0 0 0 0 4.1411 -0.9812 -0.8137 H 0 0 0 0 0 0 2.9479 0.1910 -1.3592 H 0 0 0 0 0 0 -4.4171 0.7812 1.7418 C 0 0 0 0 0 0 -4.9303 1.7048 2.0276 H 0 0 0 0 0 0 -4.1597 0.2172 2.6421 H 0 0 0 0 0 0 -5.2977 -0.0359 0.7873 C 0 0 0 0 0 0 -5.0386 -1.0974 0.8522 H 0 0 0 0 0 0 -6.3617 0.0913 1.0023 H 0 0 0 0 0 0 3.7272 0.6258 0.6082 C 0 0 0 0 0 0 2.8149 1.1155 0.9654 H 0 0 0 0 0 0 4.1600 0.0874 1.4573 H 0 0 0 0 0 0 -3.1789 1.1015 0.8864 C 0 0 0 0 0 0 -2.8133 2.1088 1.1092 H 0 0 0 0 0 0 -2.3833 0.3772 1.0869 H 0 0 0 0 0 0 -4.9177 0.5218 -0.5940 C 0 0 0 0 0 0 -4.9956 -0.2610 -1.3542 H 0 0 0 0 0 0 -5.5770 1.3531 -0.8635 H 0 0 0 0 0 0 -2.0276 -0.1226 -2.5255 C 0 0 0 0 0 0 -1.4327 0.1600 -3.3963 H 0 0 0 0 0 0 -2.8869 -0.6888 -2.8893 H 0 0 0 0 0 0 6.0768 1.1513 -0.1228 C 0 0 0 0 0 0 6.5276 0.8139 0.8135 H 0 0 0 0 0 0 6.0801 0.3226 -0.8304 H 0 0 0 0 0 0 6.7061 1.9342 -0.5512 H 0 0 0 0 0 0 4.6812 2.9119 0.9131 C 0 0 0 0 0 0 5.0092 2.7197 1.9378 H 0 0 0 0 0 0 5.3362 3.6653 0.4702 H 0 0 0 0 0 0 3.6762 3.3389 0.9402 H 0 0 0 0 0 0 1.2120 -2.9658 1.0743 N 0 0 0 0 0 0 1.0560 -3.7120 1.6754 H 0 0 0 0 0 0 4.6908 1.6593 0.1009 N 0 0 0 0 0 0 -3.6143 0.9868 -0.4334 N 0 0 0 0 0 0 -1.4131 2.2855 -1.2728 O 0 0 0 0 0 0 -3.4946 2.1924 -2.7940 O 0 0 0 0 0 0 -2.6400 1.3784 -1.7284 S 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 9 1 0 0 0 2 5 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 11 2 0 0 0 9 13 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 45 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 48 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 44 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 38 44 1 0 0 0 42 43 1 0 0 0 45 48 1 0 0 0 46 48 2 0 0 0 47 48 2 0 0 0 M END $$$$ Molecule-096-Clavulanic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 23 24 0 0 0 0 0 0 0 0999 V2000 1.2788 0.9760 -0.0995 C 0 0 0 0 0 0 1.4955 1.7962 0.4727 H 0 0 0 0 0 0 0.1879 0.1707 0.2528 C 0 0 0 0 0 0 -2.9351 -0.4858 0.5881 C 0 0 0 0 0 0 -0.1023 0.1401 2.7102 C 0 0 0 0 0 0 -2.7425 -1.5777 -0.3646 C 0 0 0 0 0 0 -2.8197 -1.2597 -1.4061 H 0 0 0 0 0 0 -3.3332 -2.4633 -0.1223 H 0 0 0 0 0 0 -0.7134 0.4270 1.3958 C 0 0 0 0 0 0 -1.1259 1.4394 1.3519 H 0 0 0 0 0 0 -1.2793 -1.6126 0.1736 C 0 0 0 0 0 0 2.1220 0.6724 -1.2671 C 0 0 0 0 0 0 2.6038 -0.2984 -1.1305 H 0 0 0 0 0 0 1.5058 0.6424 -2.1688 H 0 0 0 0 0 0 -1.6619 -0.5286 0.9743 N 0 0 0 0 0 0 0.4520 -1.0589 2.9954 O 0 0 0 0 0 0 0.8462 -1.2002 3.8806 H 0 0 0 0 0 0 3.1240 1.6721 -1.4258 O 0 0 0 0 0 0 3.6271 1.4089 -2.2256 H 0 0 0 0 0 0 -3.8640 0.3259 0.7867 O 0 0 0 0 0 0 -0.0758 1.0128 3.6056 O 0 0 0 0 0 0 -0.1829 -0.9387 -0.4506 O 0 0 0 0 0 0 -1.0057 -2.5033 0.7505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 12 1 0 0 0 3 9 1 0 0 0 3 22 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 4 20 2 0 0 0 5 9 1 0 0 0 5 16 1 0 0 0 5 21 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 11 15 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 23 11 1 0 0 0 M END $$$$ Molecule-097-Ketoconazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 64 68 0 0 0 0 0 0 0 0999 V2000 -5.7218 1.7063 -1.2504 C 0 0 0 0 0 0 -5.5474 1.2698 -2.1595 H 0 0 0 0 0 0 -2.1995 -6.4887 -3.2196 C 0 0 0 0 0 0 -2.2274 -7.4107 -2.7782 H 0 0 0 0 0 0 -1.8577 -5.0744 -5.1618 C 0 0 0 0 0 0 -1.6514 -4.9523 -6.1555 H 0 0 0 0 0 0 -2.4587 -5.3498 -2.4338 C 0 0 0 0 0 0 -2.6769 -5.4694 -1.4434 H 0 0 0 0 0 0 -2.1150 -3.9348 -4.3752 C 0 0 0 0 0 0 -2.0832 -3.0070 -4.8044 H 0 0 0 0 0 0 -6.0430 3.0736 -1.2349 C 0 0 0 0 0 0 -6.0897 3.5936 -2.1149 H 0 0 0 0 0 0 -6.2388 2.9861 1.1816 C 0 0 0 0 0 0 -6.4355 3.4640 2.0656 H 0 0 0 0 0 0 -5.6365 0.9412 -0.0561 C 0 0 0 0 0 0 -1.8924 -6.3706 -4.5956 C 0 0 0 0 0 0 -2.4143 -4.0590 -3.0051 C 0 0 0 0 0 0 -6.2985 3.7191 -0.0155 C 0 0 0 0 0 0 -5.9197 1.6105 1.1732 C 0 0 0 0 0 0 -9.6472 -0.7636 1.0624 C 0 0 0 0 0 0 -10.5896 -0.3858 1.1707 H 0 0 0 0 0 0 -8.8265 -0.5979 -0.0431 C 0 0 0 0 0 0 -9.0636 -0.0744 -0.8889 H 0 0 0 0 0 0 -7.7957 -1.7912 1.4357 C 0 0 0 0 0 0 -7.0801 -2.3489 1.9084 H 0 0 0 0 0 0 -1.1867 -10.2113 -8.5528 C 0 0 0 0 0 0 -2.3319 -10.7167 -9.3455 C 0 0 0 0 0 0 -1.9992 -11.2108 -10.2614 H 0 0 0 0 0 0 -2.8992 -11.4400 -8.7594 H 0 0 0 0 0 0 -2.9823 -9.8878 -9.6259 H 0 0 0 0 0 0 -3.0924 -1.2508 -0.5532 C 0 0 0 0 0 0 -2.2032 -0.7073 -0.8833 H 0 0 0 0 0 0 -5.2886 -0.5247 -0.1824 C 0 0 0 0 0 0 -6.5308 -1.3386 -0.6598 C 0 0 0 0 0 0 -6.7994 -1.0041 -1.6663 H 0 0 0 0 0 0 -6.2523 -2.3914 -0.7541 H 0 0 0 0 0 0 -0.4020 -7.5855 -6.1045 C 0 0 0 0 0 0 0.4492 -7.3015 -5.4778 H 0 0 0 0 0 0 -0.4442 -6.8973 -6.9528 H 0 0 0 0 0 0 -2.5779 -8.5829 -5.3817 C 0 0 0 0 0 0 -3.5911 -8.2594 -5.1203 H 0 0 0 0 0 0 -2.2671 -9.3279 -4.6436 H 0 0 0 0 0 0 -0.1433 -9.0114 -6.6656 C 0 0 0 0 0 0 0.7534 -8.9655 -7.2905 H 0 0 0 0 0 0 0.0782 -9.6822 -5.8310 H 0 0 0 0 0 0 -2.6182 -9.2598 -6.7816 C 0 0 0 0 0 0 -3.1826 -10.1907 -6.6786 H 0 0 0 0 0 0 -3.1718 -8.5960 -7.4521 H 0 0 0 0 0 0 -3.3509 -0.9984 0.9348 C 0 0 0 0 0 0 -2.8550 -1.7210 1.5859 H 0 0 0 0 0 0 -3.0437 0.0121 1.2228 H 0 0 0 0 0 0 -2.9276 -2.7512 -0.9099 C 0 0 0 0 0 0 -2.0995 -3.1701 -0.3325 H 0 0 0 0 0 0 -3.8423 -3.2935 -0.6598 H 0 0 0 0 0 0 -8.9956 -1.5054 1.9684 N 0 0 0 0 0 0 -7.6741 -1.2433 0.2088 N 0 0 0 0 0 0 -1.6335 -7.4853 -5.3443 N 0 0 0 0 0 0 -1.3108 -9.5245 -7.3680 N 0 0 0 0 0 0 -0.0536 -10.4552 -9.0336 O 0 0 0 0 0 0 -2.6404 -2.9088 -2.3076 O 0 0 0 0 0 0 -4.7634 -1.1333 1.0126 O 0 0 0 0 0 0 -4.2529 -0.6946 -1.1772 O 0 0 0 0 0 0 -6.6820 5.3678 0.0096 Cl 0 0 0 0 0 0 -5.9352 0.8633 2.6983 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 15 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 16 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 16 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 19 2 0 0 0 15 19 1 0 0 0 15 33 1 0 0 0 16 57 1 0 0 0 17 60 1 0 0 0 18 63 1 0 0 0 19 64 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 20 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 24 25 1 0 0 0 24 55 2 0 0 0 24 56 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 52 1 0 0 0 31 62 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 56 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 43 1 0 0 0 37 57 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 46 1 0 0 0 40 57 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 58 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 58 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 61 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 60 1 0 0 0 M END $$$$ Molecule-098-Mesna Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 13 12 0 0 0 0 0 0 0 0999 V2000 1.2768 0.7075 -0.2328 C 0 0 0 0 0 0 1.1078 1.0461 -1.2575 H 0 0 0 0 0 0 1.1014 1.5443 0.4471 H 0 0 0 0 0 0 0.3293 -0.4663 0.1033 C 0 0 0 0 0 0 0.5145 -1.3005 -0.5761 H 0 0 0 0 0 0 0.5024 -0.8034 1.1270 H 0 0 0 0 0 0 -2.3912 -1.3207 0.3120 O 0 0 0 0 0 0 -3.1983 -1.1128 -0.2003 H 0 0 0 0 0 0 -1.7493 0.4308 -1.5330 O 0 0 0 0 0 0 -1.7764 1.1783 0.9523 O 0 0 0 0 0 0 3.0047 0.2102 -0.0857 S 0 0 0 0 0 0 2.8841 -0.0539 1.2434 H 0 0 0 0 0 0 -1.4089 -0.0019 -0.0441 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 9 13 2 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 M END $$$$ Molecule-099-Oseltamivir Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 50 50 0 0 0 0 0 0 0 0999 V2000 0.5148 -0.8142 0.4272 C 0 0 0 0 0 0 0.3066 -1.8122 0.3290 H 0 0 0 0 0 0 1.8510 -0.3684 0.2949 C 0 0 0 0 0 0 -1.2276 2.7475 -1.5138 C 0 0 0 0 0 0 2.8851 -1.2714 -0.0450 C 0 0 0 0 0 0 -1.1137 2.9423 -2.9665 C 0 0 0 0 0 0 -1.8626 3.6494 -3.3279 H 0 0 0 0 0 0 -0.1228 3.3298 -3.2079 H 0 0 0 0 0 0 -1.2594 1.9891 -3.4767 H 0 0 0 0 0 0 -4.6383 -1.3921 2.5855 C 0 0 0 0 0 0 -5.1381 -0.5628 2.0814 H 0 0 0 0 0 0 -5.0872 -2.3268 2.2434 H 0 0 0 0 0 0 -4.8014 -1.3145 3.6609 H 0 0 0 0 0 0 -3.4936 1.4406 4.3444 C 0 0 0 0 0 0 -3.3848 1.7398 5.3888 H 0 0 0 0 0 0 -3.4447 2.3372 3.7230 H 0 0 0 0 0 0 -4.4735 0.9824 4.2210 H 0 0 0 0 0 0 6.5511 -0.6876 -0.6005 C 0 0 0 0 0 0 6.4035 0.0903 -1.3518 H 0 0 0 0 0 0 6.7180 -0.2163 0.3699 H 0 0 0 0 0 0 7.4337 -1.2724 -0.8658 H 0 0 0 0 0 0 2.1895 1.0754 0.4831 C 0 0 0 0 0 0 3.0677 1.1645 1.1300 H 0 0 0 0 0 0 2.4677 1.4791 -0.4945 H 0 0 0 0 0 0 -3.1268 -1.3930 2.2643 C 0 0 0 0 0 0 -2.6420 -2.1689 2.8631 H 0 0 0 0 0 0 -3.0184 -1.6815 1.2160 H 0 0 0 0 0 0 -2.3582 0.4600 3.9631 C 0 0 0 0 0 0 -1.4203 0.9932 4.1433 H 0 0 0 0 0 0 -2.3729 -0.3925 4.6468 H 0 0 0 0 0 0 -0.3337 1.5861 0.5053 C 0 0 0 0 0 0 -1.0855 2.1690 1.0460 H 0 0 0 0 0 0 1.0610 1.9628 1.0835 C 0 0 0 0 0 0 1.2777 3.0099 0.8490 H 0 0 0 0 0 0 -2.3866 -0.0369 2.4820 C 0 0 0 0 0 0 -2.8653 0.7313 1.8640 H 0 0 0 0 0 0 -0.6404 0.0674 0.7163 C 0 0 0 0 0 0 -1.4444 -0.2252 0.0316 H 0 0 0 0 0 0 5.3146 -1.6010 -0.5377 C 0 0 0 0 0 0 5.1641 -2.0771 -1.5103 H 0 0 0 0 0 0 5.4732 -2.3770 0.2160 H 0 0 0 0 0 0 -0.3717 1.8981 -0.9002 N 0 0 0 0 0 0 0.2791 1.4535 -1.4655 H 0 0 0 0 0 0 1.0625 1.8544 2.5532 N 0 0 0 0 0 0 0.4420 2.5846 2.9097 H 0 0 0 0 0 0 0.6067 0.9668 2.7647 H 0 0 0 0 0 0 -2.1121 3.3667 -0.8785 O 0 0 0 0 0 0 2.6571 -2.4928 -0.2220 O 0 0 0 0 0 0 4.1620 -0.8203 -0.1955 O 0 0 0 0 0 0 -1.0060 -0.2320 2.0850 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 37 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 4 6 1 0 0 0 4 42 1 0 0 0 4 47 2 0 0 0 5 48 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 35 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 31 42 1 0 0 0 33 34 1 0 0 0 33 44 1 0 0 0 35 36 1 0 0 0 35 50 1 0 0 0 37 38 1 0 0 0 37 50 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 49 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M END $$$$ Molecule-100-Primidone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 30 31 0 0 0 0 0 0 0 0999 V2000 3.9051 0.1937 0.7477 C 0 0 0 0 0 0 4.9180 0.2408 0.8812 H 0 0 0 0 0 0 3.1111 1.3288 0.9664 C 0 0 0 0 0 0 3.5473 2.2077 1.2558 H 0 0 0 0 0 0 3.3023 -1.0045 0.3380 C 0 0 0 0 0 0 3.8790 -1.8322 0.1683 H 0 0 0 0 0 0 1.7178 1.2588 0.7837 C 0 0 0 0 0 0 1.1884 2.1175 0.9380 H 0 0 0 0 0 0 1.9081 -1.0667 0.1571 C 0 0 0 0 0 0 1.5281 -1.9595 -0.1599 H 0 0 0 0 0 0 1.0615 0.0566 0.3917 C 0 0 0 0 0 0 -0.7732 0.8058 -1.0315 C 0 0 0 0 0 0 -0.9697 -1.3869 0.0394 C 0 0 0 0 0 0 -2.7714 0.6167 1.3890 C 0 0 0 0 0 0 -3.1344 1.1347 0.4997 H 0 0 0 0 0 0 -3.1502 -0.4064 1.3824 H 0 0 0 0 0 0 -3.1768 1.1211 2.2687 H 0 0 0 0 0 0 -1.2192 0.6386 1.4433 C 0 0 0 0 0 0 -0.9427 1.6867 1.5744 H 0 0 0 0 0 0 -0.9088 0.1189 2.3553 H 0 0 0 0 0 0 -0.4547 0.0174 0.2057 C 0 0 0 0 0 0 -1.7560 -1.0750 -2.2578 C 0 0 0 0 0 0 -1.2072 -1.5302 -3.0851 H 0 0 0 0 0 0 -2.8209 -1.0961 -2.4997 H 0 0 0 0 0 0 -1.3512 0.2829 -2.1325 N 0 0 0 0 0 0 -1.5034 0.8807 -2.8814 H 0 0 0 0 0 0 -1.5468 -1.8539 -1.0864 N 0 0 0 0 0 0 -1.8355 -2.7802 -1.0888 H 0 0 0 0 0 0 -0.5282 2.0314 -1.1099 O 0 0 0 0 0 0 -0.8787 -2.2197 0.9708 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 21 1 0 0 0 12 21 1 0 0 0 12 25 1 0 0 0 12 29 2 0 0 0 13 21 1 0 0 0 13 27 1 0 0 0 13 30 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M END $$$$ Molecule-101-Ethylmorphine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 43 47 0 0 0 0 0 0 0 0999 V2000 -2.4160 2.8326 -1.0343 C 0 0 0 0 0 0 -2.8044 3.6332 -1.5374 H 0 0 0 0 0 0 -1.0173 2.7423 -0.8300 C 0 0 0 0 0 0 -0.4036 3.4620 -1.2191 H 0 0 0 0 0 0 0.3290 -2.4686 0.8482 C 0 0 0 0 0 0 1.2259 -2.8470 1.0481 H 0 0 0 0 0 0 -0.7716 -3.2478 0.8999 C 0 0 0 0 0 0 -0.6689 -4.2095 1.1302 H 0 0 0 0 0 0 -3.2775 1.8030 -0.5901 C 0 0 0 0 0 0 -2.7238 0.7243 0.1232 C 0 0 0 0 0 0 3.8363 0.0870 3.5042 C 0 0 0 0 0 0 3.8345 -1.0043 3.4759 H 0 0 0 0 0 0 4.8701 0.4334 3.5636 H 0 0 0 0 0 0 3.3139 0.4194 4.4013 H 0 0 0 0 0 0 1.0009 1.3220 -0.1073 C 0 0 0 0 0 0 1.3327 1.2858 -1.1484 H 0 0 0 0 0 0 1.5379 2.1447 0.3674 H 0 0 0 0 0 0 -0.4653 1.6411 -0.1337 C 0 0 0 0 0 0 -1.3737 0.7236 0.4341 C 0 0 0 0 0 0 0.1936 -1.0760 0.4487 C 0 0 0 0 0 0 -1.0040 -0.4421 1.2330 C 0 0 0 0 0 0 1.3899 -0.0644 0.5653 C 0 0 0 0 0 0 2.2220 -0.5017 0.0026 H 0 0 0 0 0 0 -2.1159 -2.7249 0.6131 C 0 0 0 0 0 0 -2.8566 -3.3958 1.0581 H 0 0 0 0 0 0 -2.3311 -1.2868 1.2060 C 0 0 0 0 0 0 3.1667 0.6505 2.2314 C 0 0 0 0 0 0 3.1242 1.7417 2.2963 H 0 0 0 0 0 0 3.8317 0.4028 1.3992 H 0 0 0 0 0 0 0.7296 0.6644 2.8698 C 0 0 0 0 0 0 0.5799 1.7212 2.6327 H 0 0 0 0 0 0 1.0167 0.6115 3.9222 H 0 0 0 0 0 0 1.8001 0.0732 2.0062 N 0 0 0 0 0 0 -4.6011 1.8470 -0.8623 O 0 0 0 0 0 0 -5.1826 1.1174 -0.5582 H 0 0 0 0 0 0 -2.3423 -2.7660 -0.7959 O 0 0 0 0 0 0 -1.7601 -2.0799 -1.1805 H 0 0 0 0 0 0 -3.2872 -0.4371 0.5346 O 0 0 0 0 0 0 -2.7261 -1.4220 2.2187 H 0 0 0 0 0 0 -0.6112 -0.0916 2.7139 C 0 0 0 0 0 0 -0.0286 -1.1425 -0.6260 H 0 0 0 0 0 0 -1.4034 0.4988 3.1848 H 0 0 0 0 0 0 -0.5234 -1.0257 3.2773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 36 1 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 39 26 1 0 0 0 40 21 1 0 0 0 40 30 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 M END $$$$ Molecule-102-Pantoprazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 41 43 0 0 0 0 0 0 0 0999 V2000 3.2950 0.8176 -0.7497 C 0 0 0 0 0 0 3.4608 -0.5580 -0.6490 C 0 0 0 0 0 0 4.6768 -1.1092 -0.2120 C 0 0 0 0 0 0 4.7833 -2.1228 -0.1419 H 0 0 0 0 0 0 4.3307 1.7050 -0.4209 C 0 0 0 0 0 0 4.1958 2.7149 -0.4994 H 0 0 0 0 0 0 5.5585 1.1631 0.0195 C 0 0 0 0 0 0 6.3169 1.8025 0.2609 H 0 0 0 0 0 0 -5.1361 -1.2794 -0.3779 C 0 0 0 0 0 0 -6.1543 -1.3486 -0.3689 H 0 0 0 0 0 0 5.7422 -0.2427 0.1270 C 0 0 0 0 0 0 -4.3438 -2.2507 -1.0314 C 0 0 0 0 0 0 -2.9266 -2.1110 -1.0195 C 0 0 0 0 0 0 -4.5213 -0.1996 0.2722 C 0 0 0 0 0 0 -5.0806 0.5101 0.7492 H 0 0 0 0 0 0 -2.3575 -0.9971 -0.3458 C 0 0 0 0 0 0 1.4522 -0.1703 -1.3492 C 0 0 0 0 0 0 -0.8958 -0.7645 -0.2598 C 0 0 0 0 0 0 -0.6770 0.0908 0.3863 H 0 0 0 0 0 0 -0.4285 -1.6445 0.1870 H 0 0 0 0 0 0 8.1368 -0.2179 0.9348 C 0 0 0 0 0 0 7.9822 0.4597 1.7762 H 0 0 0 0 0 0 -6.2965 -3.6675 -1.8172 C 0 0 0 0 0 0 -6.3633 -4.5904 -2.3936 H 0 0 0 0 0 0 -6.7541 -3.8306 -0.8401 H 0 0 0 0 0 0 -6.8351 -2.8818 -2.3496 H 0 0 0 0 0 0 -2.2751 -4.1760 -2.3531 C 0 0 0 0 0 0 -2.8720 -3.9681 -3.2427 H 0 0 0 0 0 0 -1.3148 -4.5867 -2.6649 H 0 0 0 0 0 0 -2.7849 -4.9134 -1.7307 H 0 0 0 0 0 0 8.6968 0.4653 -0.1162 F 0 0 0 0 0 0 9.0031 -1.2064 1.3220 F 0 0 0 0 0 0 2.0497 1.0303 -1.1845 N 0 0 0 0 0 0 1.6370 1.8939 -1.3521 H 0 0 0 0 0 0 2.3187 -1.1552 -1.0233 N 0 0 0 0 0 0 -3.1728 -0.0994 0.2674 N 0 0 0 0 0 0 -0.6909 1.0272 -2.0370 O 0 0 0 0 0 0 -4.9158 -3.3150 -1.6697 O 0 0 0 0 0 0 -2.0437 -2.9722 -1.6138 O 0 0 0 0 0 0 6.9011 -0.8285 0.5467 O 0 0 0 0 0 0 -0.1814 -0.4839 -1.9019 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 14 2 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 16 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 18 1 0 0 0 16 36 2 0 0 0 17 33 1 0 0 0 17 35 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 41 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 38 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 27 39 1 0 0 0 33 34 1 0 0 0 37 41 2 0 0 0 M END $$$$ Molecule-103-Sibutramine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 45 46 0 0 0 0 0 0 0 0999 V2000 2.1849 0.8979 0.7282 C 0 0 0 0 0 0 1.6122 1.6428 1.1275 H 0 0 0 0 0 0 2.5002 -1.3764 -0.0419 C 0 0 0 0 0 0 2.1566 -2.3207 -0.2290 H 0 0 0 0 0 0 3.5079 1.2087 0.3641 C 0 0 0 0 0 0 3.8638 2.1563 0.5122 H 0 0 0 0 0 0 3.8249 -1.0732 -0.4063 C 0 0 0 0 0 0 4.4125 -1.7984 -0.8248 H 0 0 0 0 0 0 1.6503 -0.4040 0.5474 C 0 0 0 0 0 0 4.3335 0.2214 -0.2017 C 0 0 0 0 0 0 -2.8327 2.1383 0.3718 C 0 0 0 0 0 0 -3.1233 3.0235 0.9416 H 0 0 0 0 0 0 -3.4500 2.0874 -0.5275 H 0 0 0 0 0 0 -3.0492 1.2682 0.9906 H 0 0 0 0 0 0 -1.0212 3.5420 -0.7366 C 0 0 0 0 0 0 -1.3140 4.3943 -0.1195 H 0 0 0 0 0 0 0.0476 3.6323 -0.9426 H 0 0 0 0 0 0 -1.5638 3.5948 -1.6832 H 0 0 0 0 0 0 -0.4657 -1.5624 2.9014 C 0 0 0 0 0 0 -1.5269 -1.7601 3.0779 H 0 0 0 0 0 0 0.1590 -1.8159 3.7627 H 0 0 0 0 0 0 -0.1974 -0.1621 2.3422 C 0 0 0 0 0 0 -1.1064 0.4399 2.3525 H 0 0 0 0 0 0 0.6020 0.3307 2.9027 H 0 0 0 0 0 0 0.0421 -2.1485 1.5813 C 0 0 0 0 0 0 0.9650 -2.7092 1.7509 H 0 0 0 0 0 0 -0.7092 -2.7815 1.1031 H 0 0 0 0 0 0 -0.8468 0.9855 -0.8613 C 0 0 0 0 0 0 -1.4967 0.9503 -1.7401 H 0 0 0 0 0 0 0.1576 1.1982 -1.2305 H 0 0 0 0 0 0 -1.3231 2.2043 -0.0010 C 0 0 0 0 0 0 -0.7476 2.2334 0.9243 H 0 0 0 0 0 0 0.2236 -0.7248 0.9360 C 0 0 0 0 0 0 -0.8337 -0.4516 -0.2195 C 0 0 0 0 0 0 -1.8096 -0.5497 0.2624 H 0 0 0 0 0 0 0.1095 -1.3424 -2.4733 C 0 0 0 0 0 0 0.3784 -2.3094 -2.9026 H 0 0 0 0 0 0 -0.4095 -0.7575 -3.2360 H 0 0 0 0 0 0 1.0356 -0.8272 -2.2306 H 0 0 0 0 0 0 -2.0559 -2.1914 -1.6268 C 0 0 0 0 0 0 -1.9001 -3.0598 -2.2709 H 0 0 0 0 0 0 -2.5676 -2.5464 -0.7303 H 0 0 0 0 0 0 -2.7073 -1.4830 -2.1437 H 0 0 0 0 0 0 -0.7552 -1.5464 -1.2693 N 0 0 0 0 0 0 5.9262 0.5909 -0.6397 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 33 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 34 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 44 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 36 44 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 40 44 1 0 0 0 M END $$$$ Molecule-104-Tolterodine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 55 56 0 0 0 0 0 0 0 0999 V2000 -1.4688 -2.3068 4.9695 C 0 0 0 0 0 0 -1.5380 -2.6963 5.9124 H 0 0 0 0 0 0 -2.1343 -2.9281 3.8998 C 0 0 0 0 0 0 -2.6896 -3.7707 4.0648 H 0 0 0 0 0 0 -0.7119 -1.1459 4.7407 C 0 0 0 0 0 0 -0.2340 -0.6865 5.5194 H 0 0 0 0 0 0 -2.6099 3.3010 -0.0985 C 0 0 0 0 0 0 -2.9268 4.2445 -0.3377 H 0 0 0 0 0 0 -2.0348 -2.3929 2.6021 C 0 0 0 0 0 0 -2.5266 -2.8722 1.8443 H 0 0 0 0 0 0 -0.6198 -0.6111 3.4424 C 0 0 0 0 0 0 -0.0919 0.2527 3.3136 H 0 0 0 0 0 0 -1.5433 1.2030 -0.6830 C 0 0 0 0 0 0 -1.1163 0.6195 -1.4030 H 0 0 0 0 0 0 -2.8340 2.8106 1.1954 C 0 0 0 0 0 0 -3.3246 3.3986 1.8736 H 0 0 0 0 0 0 -1.9724 2.4953 -1.0607 C 0 0 0 0 0 0 -1.2703 -1.2255 2.3412 C 0 0 0 0 0 0 -1.6882 0.6945 0.6384 C 0 0 0 0 0 0 -2.4031 1.5196 1.5567 C 0 0 0 0 0 0 -1.7720 3.0160 -2.4342 C 0 0 0 0 0 0 -1.2680 2.2944 -3.0803 H 0 0 0 0 0 0 -2.7382 3.2557 -2.8821 H 0 0 0 0 0 0 -1.1641 3.9220 -2.3993 H 0 0 0 0 0 0 2.0519 1.1482 -1.9782 C 0 0 0 0 0 0 2.4802 1.7536 -2.7806 H 0 0 0 0 0 0 1.6530 0.2339 -2.4208 H 0 0 0 0 0 0 1.2337 1.7145 -1.5358 H 0 0 0 0 0 0 3.6716 2.0808 -0.2199 C 0 0 0 0 0 0 2.8814 2.5743 0.3469 H 0 0 0 0 0 0 4.4830 1.8328 0.4649 H 0 0 0 0 0 0 4.0579 2.7870 -0.9579 H 0 0 0 0 0 0 3.3324 -2.3881 1.3768 C 0 0 0 0 0 0 2.5350 -2.2611 2.1081 H 0 0 0 0 0 0 2.9671 -3.0156 0.5614 H 0 0 0 0 0 0 4.1388 -2.9182 1.8882 H 0 0 0 0 0 0 5.1433 -1.2759 0.0357 C 0 0 0 0 0 0 5.8426 -1.8747 0.6235 H 0 0 0 0 0 0 4.9334 -1.8037 -0.8969 H 0 0 0 0 0 0 5.6537 -0.3395 -0.1913 H 0 0 0 0 0 0 0.3140 -0.9821 0.3999 C 0 0 0 0 0 0 0.5932 -1.9975 0.6887 H 0 0 0 0 0 0 0.2912 -1.0046 -0.6906 H 0 0 0 0 0 0 -1.1411 -0.6906 0.9358 C 0 0 0 0 0 0 -1.7751 -1.3235 0.3046 H 0 0 0 0 0 0 3.1406 0.8005 -0.9246 C 0 0 0 0 0 0 3.9556 0.4193 -1.5418 H 0 0 0 0 0 0 3.8199 -1.0141 0.8209 C 0 0 0 0 0 0 4.0910 -0.3948 1.6823 H 0 0 0 0 0 0 1.4576 -0.0131 0.8225 C 0 0 0 0 0 0 1.1097 1.0104 0.6856 H 0 0 0 0 0 0 1.6462 -0.1067 1.8904 H 0 0 0 0 0 0 2.7265 -0.2888 0.0449 N 0 0 0 0 0 0 -2.7518 1.1255 2.8028 O 0 0 0 0 0 0 -3.2588 1.7180 3.3963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 17 2 0 0 0 9 10 1 0 0 0 9 18 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 19 2 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 21 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 46 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 29 46 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 48 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 37 48 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 41 50 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 46 53 1 0 0 0 48 49 1 0 0 0 48 53 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 54 55 1 0 0 0 M END $$$$ Molecule-105-Guanabenz Cerius2 10300711153D 1 1.00000 22 22 0 0 0 0 0 0 0 0999 V2000 -6.3980 1.4074 -0.3494 N 0 0 0 0 0 0 -5.2634 0.7138 -0.4879 C 0 0 0 0 0 0 -5.3115 -0.4656 -1.1244 N 0 0 0 0 0 0 -4.1296 1.2314 0.0169 N 0 0 0 0 0 0 -2.9858 0.6249 -0.0694 N 0 0 0 0 0 0 -1.8286 1.1077 0.4224 C 0 0 0 0 0 0 -0.6074 0.4143 0.2856 C 0 0 0 0 0 0 0.5902 1.1446 0.0330 C 0 0 0 0 0 0 0.6386 2.8382 -0.1210 Cl 0 0 0 0 0 0 1.8178 0.4708 -0.1275 C 0 0 0 0 0 0 1.8784 -0.9273 -0.0391 C 0 0 0 0 0 0 0.7125 -1.6612 0.2219 C 0 0 0 0 0 0 -0.5238 -1.0060 0.3940 C 0 0 0 0 0 0 -1.8425 -2.0117 0.7708 Cl 0 0 0 0 0 0 -7.2275 1.0557 -0.7049 H 0 0 0 0 0 0 -6.3913 2.2621 0.1064 H 0 0 0 0 0 0 -6.1536 -0.7935 -1.4693 H 0 0 0 0 0 0 -4.1792 2.0905 0.4614 H 0 0 0 0 0 0 -1.8401 2.0236 0.8791 H 0 0 0 0 0 0 2.6779 0.9927 -0.3146 H 0 0 0 0 0 0 2.7716 -1.4107 -0.1618 H 0 0 0 0 0 0 0.7755 -2.6803 0.2913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 7 1 0 0 0 13 14 1 0 0 0 M END $$$$ Molecule-106-Mefloquine Cerius2 10300711153D 1 1.00000 42 44 0 0 0 0 0 0 0 0999 V2000 7.5265 -2.2025 -0.1044 C 0 0 0 0 0 0 7.4876 -3.5991 -0.0150 C 0 0 0 0 0 0 8.6815 -4.3313 0.0287 C 0 0 0 0 0 0 8.7554 -1.5014 -0.1449 C 0 0 0 0 0 0 9.9572 -2.2635 -0.0913 C 0 0 0 0 0 0 9.9475 -3.6913 -0.0166 C 0 0 0 0 0 0 11.1910 -4.4056 0.0084 C 0 0 0 0 0 0 12.3885 -3.6433 -0.0041 C 0 0 0 0 0 0 12.3660 -2.2364 -0.0671 C 0 0 0 0 0 0 11.1555 -1.6332 -0.1108 N 0 0 0 0 0 0 13.5823 -1.3802 -0.0911 C 0 0 0 0 0 0 13.5734 -0.5260 0.9849 F 0 0 0 0 0 0 13.6044 -0.6316 -1.2428 F 0 0 0 0 0 0 14.7656 -2.0799 -0.0406 F 0 0 0 0 0 0 8.6908 -0.0077 -0.2461 C 0 0 0 0 0 0 9.8856 0.6689 -0.2777 F 0 0 0 0 0 0 7.9975 0.5022 0.8260 F 0 0 0 0 0 0 8.0270 0.3471 -1.3963 F 0 0 0 0 0 0 11.2259 -5.9143 0.0384 C 0 0 0 0 0 0 10.5793 -6.3718 -1.1553 O 0 0 0 0 0 0 12.5994 -6.6575 0.1739 C 0 0 0 0 0 0 12.4445 -8.1797 0.4793 C 0 0 0 0 0 0 13.8244 -8.8807 0.6594 C 0 0 0 0 0 0 14.9834 -8.2134 -0.1378 C 0 0 0 0 0 0 14.4623 -7.4527 -1.3811 C 0 0 0 0 0 0 13.4358 -6.4327 -1.0438 N 0 0 0 0 0 0 6.6376 -1.6958 -0.1398 H 0 0 0 0 0 0 6.5871 -4.0844 0.0167 H 0 0 0 0 0 0 8.5964 -5.3459 0.0941 H 0 0 0 0 0 0 13.2966 -4.1007 0.0288 H 0 0 0 0 0 0 10.6256 -6.2204 0.9001 H 0 0 0 0 0 0 13.1282 -6.2275 1.0304 H 0 0 0 0 0 0 11.8455 -8.3274 1.3823 H 0 0 0 0 0 0 11.9169 -8.6563 -0.3512 H 0 0 0 0 0 0 14.0913 -8.8841 1.7202 H 0 0 0 0 0 0 13.7270 -9.9251 0.3489 H 0 0 0 0 0 0 15.5014 -7.4978 0.5074 H 0 0 0 0 0 0 15.7101 -8.9703 -0.4447 H 0 0 0 0 0 0 15.2936 -6.9532 -1.8830 H 0 0 0 0 0 0 14.0278 -8.1685 -2.0836 H 0 0 0 0 0 0 10.4536 -7.3359 -1.0408 H 0 0 0 0 0 0 12.7976 -6.3759 -1.8417 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 1 1 0 0 0 4 15 1 0 0 0 5 4 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 5 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 42 1 0 0 0 M END $$$$ Molecule-107_Urapidil Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 57 59 0 0 0 0 0 0 0 0999 V2000 -6.9998 0.4733 0.9429 C 0 0 0 0 0 0 -7.5581 0.8914 1.6909 H 0 0 0 0 0 0 -7.5859 -0.4468 0.0588 C 0 0 0 0 0 0 -8.5718 -0.6978 0.1622 H 0 0 0 0 0 0 -5.6442 0.8161 0.7999 C 0 0 0 0 0 0 -5.2283 1.4799 1.4572 H 0 0 0 0 0 0 -6.8164 -1.0223 -0.9676 C 0 0 0 0 0 0 -7.2612 -1.6888 -1.6000 H 0 0 0 0 0 0 -4.8594 0.2467 -0.2297 C 0 0 0 0 0 0 -5.4515 -0.6848 -1.1249 C 0 0 0 0 0 0 4.5418 -0.2510 -0.7448 C 0 0 0 0 0 0 3.8443 0.1215 -1.3913 H 0 0 0 0 0 0 4.4214 -0.0756 0.6485 C 0 0 0 0 0 0 5.6424 -0.9496 -1.2531 C 0 0 0 0 0 0 6.4607 -1.2799 0.9356 C 0 0 0 0 0 0 1.2570 1.8055 1.5038 C 0 0 0 0 0 0 0.9352 1.0475 2.2221 H 0 0 0 0 0 0 1.7776 2.5866 2.0653 H 0 0 0 0 0 0 2.2470 1.1730 0.4937 C 0 0 0 0 0 0 1.7361 0.3923 -0.0757 H 0 0 0 0 0 0 2.5975 1.9447 -0.1970 H 0 0 0 0 0 0 0.0121 2.4378 0.8241 C 0 0 0 0 0 0 -0.6377 2.8692 1.5915 H 0 0 0 0 0 0 0.3767 3.2648 0.2076 H 0 0 0 0 0 0 -1.6831 2.1113 -1.0408 C 0 0 0 0 0 0 -1.4940 1.6022 -1.9892 H 0 0 0 0 0 0 -1.4641 3.1698 -1.2054 H 0 0 0 0 0 0 -1.3486 0.2999 0.7091 C 0 0 0 0 0 0 -1.7287 0.6056 1.6890 H 0 0 0 0 0 0 -0.5613 -0.4405 0.8664 H 0 0 0 0 0 0 -3.1904 1.9537 -0.7038 C 0 0 0 0 0 0 -3.4218 2.6241 0.1280 H 0 0 0 0 0 0 -3.7754 2.2744 -1.5718 H 0 0 0 0 0 0 -2.5148 -0.3762 -0.0539 C 0 0 0 0 0 0 -2.1362 -0.7790 -0.9972 H 0 0 0 0 0 0 -2.8900 -1.2156 0.5414 H 0 0 0 0 0 0 5.2748 -0.4201 2.9200 C 0 0 0 0 0 0 6.0834 -0.8668 3.5010 H 0 0 0 0 0 0 5.2652 0.6449 3.1640 H 0 0 0 0 0 0 4.3464 -0.8729 3.2761 H 0 0 0 0 0 0 7.7424 -2.1894 -0.9450 C 0 0 0 0 0 0 7.7545 -3.2043 -0.5402 H 0 0 0 0 0 0 7.7549 -2.2774 -2.0333 H 0 0 0 0 0 0 8.6672 -1.6864 -0.6523 H 0 0 0 0 0 0 -5.0302 -2.1606 -3.1379 C 0 0 0 0 0 0 -5.3614 -3.0994 -2.6910 H 0 0 0 0 0 0 -5.8204 -1.7560 -3.7724 H 0 0 0 0 0 0 -4.1516 -2.3555 -3.7530 H 0 0 0 0 0 0 3.3629 0.6000 1.1809 N 0 0 0 0 0 0 3.3619 0.7057 2.1436 H 0 0 0 0 0 0 -3.5457 0.5976 -0.3374 N 0 0 0 0 0 0 5.3915 -0.5968 1.4786 N 0 0 0 0 0 0 6.5985 -1.4629 -0.4203 N 0 0 0 0 0 0 -0.7764 1.4837 -0.0200 N 0 0 0 0 0 0 5.6969 -1.0741 -2.4999 O 0 0 0 0 0 0 7.3461 -1.7568 1.6894 O 0 0 0 0 0 0 -4.6793 -1.2191 -2.1178 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 10 2 0 0 0 9 51 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 13 49 1 0 0 0 13 52 1 0 0 0 14 53 1 0 0 0 14 55 2 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 56 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 54 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 25 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 28 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 51 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 51 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 37 52 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 41 53 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 45 57 1 0 0 0 49 50 1 0 0 0 M END $$$$ Molecule-108-Zatebradin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 69 71 0 0 0 0 0 0 0 0999 V2000 3.0147 1.0234 -1.1700 C 0 0 0 0 0 0 2.1146 1.1418 -1.6420 H 0 0 0 0 0 0 3.6813 2.1621 -0.6871 C 0 0 0 0 0 0 3.2490 3.0772 -0.8240 H 0 0 0 0 0 0 4.8196 -0.3728 -0.3480 C 0 0 0 0 0 0 5.2463 -1.2950 -0.2247 H 0 0 0 0 0 0 -4.9071 0.8433 1.4667 C 0 0 0 0 0 0 -5.5786 0.3352 2.0483 H 0 0 0 0 0 0 -3.1016 2.2525 -0.1325 C 0 0 0 0 0 0 -2.4424 2.7680 -0.7175 H 0 0 0 0 0 0 3.5723 -0.2628 -1.0020 C 0 0 0 0 0 0 -3.5969 0.3399 1.3029 C 0 0 0 0 0 0 -2.6832 1.0530 0.4878 C 0 0 0 0 0 0 4.9237 2.0488 -0.0226 C 0 0 0 0 0 0 5.4983 0.7599 0.1452 C 0 0 0 0 0 0 -5.3260 2.0333 0.8428 C 0 0 0 0 0 0 -4.4125 2.7535 0.0308 C 0 0 0 0 0 0 -2.9182 -2.0132 1.0059 C 0 0 0 0 0 0 -3.1827 -0.9208 1.9755 C 0 0 0 0 0 0 -2.2857 -0.7532 2.5723 H 0 0 0 0 0 0 -3.9482 -1.2359 2.6925 H 0 0 0 0 0 0 2.8650 -1.4794 -1.4911 C 0 0 0 0 0 0 1.9970 -1.1981 -2.0939 H 0 0 0 0 0 0 3.5426 -2.0316 -2.1463 H 0 0 0 0 0 0 -1.3046 0.5342 0.2811 C 0 0 0 0 0 0 -0.6989 1.2536 -0.2786 H 0 0 0 0 0 0 -0.8004 0.4056 1.2410 H 0 0 0 0 0 0 -0.9890 -4.2914 -0.0767 C 0 0 0 0 0 0 -0.9236 -5.1750 -0.7142 H 0 0 0 0 0 0 -1.5363 -4.5996 0.8170 H 0 0 0 0 0 0 -1.2944 -0.8013 -0.5070 C 0 0 0 0 0 0 -1.6466 -0.5698 -1.5178 H 0 0 0 0 0 0 -0.2416 -1.0716 -0.5991 H 0 0 0 0 0 0 2.3753 -2.4013 -0.3374 C 0 0 0 0 0 0 3.2197 -2.9528 0.0875 H 0 0 0 0 0 0 1.9918 -1.7462 0.4508 H 0 0 0 0 0 0 -1.8054 -3.1982 -0.8271 C 0 0 0 0 0 0 -1.2912 -2.9943 -1.7723 H 0 0 0 0 0 0 -2.7694 -3.6261 -1.1204 H 0 0 0 0 0 0 0.4392 -3.8590 0.3559 C 0 0 0 0 0 0 0.3016 -3.0859 1.1171 H 0 0 0 0 0 0 0.9333 -4.6994 0.8534 H 0 0 0 0 0 0 1.7891 -4.4347 -1.6777 C 0 0 0 0 0 0 0.9645 -5.0351 -2.0606 H 0 0 0 0 0 0 2.2945 -4.0171 -2.5484 H 0 0 0 0 0 0 2.4854 -5.0949 -1.1550 H 0 0 0 0 0 0 5.2127 4.5302 0.4097 C 0 0 0 0 0 0 4.2681 4.6933 0.9313 H 0 0 0 0 0 0 5.9899 5.1156 0.9014 H 0 0 0 0 0 0 5.1244 4.8639 -0.6255 H 0 0 0 0 0 0 7.6322 1.3611 1.3765 C 0 0 0 0 0 0 8.0189 2.0761 0.6486 H 0 0 0 0 0 0 7.1690 1.8941 2.2082 H 0 0 0 0 0 0 8.4628 0.7686 1.7600 H 0 0 0 0 0 0 -7.3852 3.4992 0.6404 C 0 0 0 0 0 0 -8.3895 3.4331 1.0584 H 0 0 0 0 0 0 -6.9259 4.4303 0.9751 H 0 0 0 0 0 0 -7.4573 3.4926 -0.4483 H 0 0 0 0 0 0 -4.1002 4.7965 -1.4383 C 0 0 0 0 0 0 -3.2362 5.2149 -0.9195 H 0 0 0 0 0 0 -3.7719 4.2704 -2.3363 H 0 0 0 0 0 0 -4.7617 5.6118 -1.7316 H 0 0 0 0 0 0 -2.0324 -1.9774 -0.0511 N 0 0 0 0 0 0 1.2950 -3.3515 -0.7716 N 0 0 0 0 0 0 -3.5937 -3.0517 1.2149 O 0 0 0 0 0 0 5.5778 3.1461 0.4585 O 0 0 0 0 0 0 6.6865 0.4829 0.7595 O 0 0 0 0 0 0 -6.6230 2.3784 1.0967 O 0 0 0 0 0 0 -4.8187 3.9079 -0.5752 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 11 2 0 0 0 3 4 1 0 0 0 3 14 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 15 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 16 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 17 2 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 66 1 0 0 0 15 67 1 0 0 0 16 17 1 0 0 0 16 68 1 0 0 0 17 69 1 0 0 0 18 19 1 0 0 0 18 63 1 0 0 0 18 65 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 34 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 37 1 0 0 0 28 40 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 63 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 64 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 63 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 64 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 43 64 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 47 66 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 51 67 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 55 68 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 62 1 0 0 0 59 69 1 0 0 0 M END $$$$ Molecule-109-Acetohexamide Cerius2 10300711153D 1 1.00000 42 43 0 0 0 0 0 0 0 0999 V2000 -1.9132 1.9857 -1.9188 C 0 0 0 0 0 0 -0.6553 2.3841 -1.4294 C 0 0 0 0 0 0 -0.4984 3.6289 -0.7857 C 0 0 0 0 0 0 -1.6260 4.4623 -0.6366 C 0 0 0 0 0 0 -2.8812 4.0599 -1.1282 C 0 0 0 0 0 0 -3.0593 2.8128 -1.7827 C 0 0 0 0 0 0 1.0620 4.1199 -0.1717 S 0 0 0 0 0 0 -4.3361 2.4273 -2.2720 C 0 0 0 0 0 0 -5.3203 3.1960 -2.1439 O 0 0 0 0 0 0 -4.6127 1.1389 -2.9481 C 0 0 0 0 0 0 1.2102 3.5755 1.4081 N 0 0 0 0 0 0 2.2360 3.5615 -1.0931 O 0 0 0 0 0 0 1.1564 5.7052 -0.1116 O 0 0 0 0 0 0 1.6824 2.3750 1.7748 C 0 0 0 0 0 0 2.2050 1.4931 0.8948 N 0 0 0 0 0 0 1.6074 2.1219 2.9959 O 0 0 0 0 0 0 2.6760 0.1674 1.1769 C 0 0 0 0 0 0 1.8427 -0.8633 0.3666 C 0 0 0 0 0 0 2.2906 -2.3339 0.6328 C 0 0 0 0 0 0 3.7800 -2.4863 1.0643 C 0 0 0 0 0 0 4.6786 -1.3769 0.4623 C 0 0 0 0 0 0 4.1983 0.0581 0.8415 C 0 0 0 0 0 0 -1.9728 1.0749 -2.3789 H 0 0 0 0 0 0 0.1446 1.7560 -1.5486 H 0 0 0 0 0 0 -1.5451 5.3700 -0.1696 H 0 0 0 0 0 0 -3.6710 4.6985 -0.9990 H 0 0 0 0 0 0 -5.6650 1.0527 -3.2299 H 0 0 0 0 0 0 -4.0128 1.0585 -3.8560 H 0 0 0 0 0 0 -4.3729 0.3102 -2.2801 H 0 0 0 0 0 0 2.5448 -0.0756 2.2381 H 0 0 0 0 0 0 1.9526 -0.6434 -0.7000 H 0 0 0 0 0 0 0.7826 -0.7582 0.6151 H 0 0 0 0 0 0 1.6605 -2.7661 1.4155 H 0 0 0 0 0 0 2.1191 -2.9177 -0.2762 H 0 0 0 0 0 0 3.8482 -2.4327 2.1549 H 0 0 0 0 0 0 4.1536 -3.4690 0.7607 H 0 0 0 0 0 0 5.7095 -1.5202 0.7974 H 0 0 0 0 0 0 4.6710 -1.4837 -0.6267 H 0 0 0 0 0 0 4.4485 0.7253 0.0108 H 0 0 0 0 0 0 4.7640 0.4065 1.7106 H 0 0 0 0 0 0 0.9043 4.1712 2.1054 H 0 0 0 0 0 0 2.2841 1.8014 -0.0163 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 1 1 0 0 0 6 8 1 0 0 0 7 11 1 0 0 0 7 12 2 0 0 0 7 13 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 14 1 0 0 0 11 41 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END $$$$ Molecule-110-Allopurinol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 14 15 0 0 0 0 0 0 0 0999 V2000 0.3561 0.6061 0.0002 C 0 0 0 0 0 0 0.7010 -0.7341 0.0138 C 0 0 0 0 0 0 1.5496 1.3086 0.0088 C 0 0 0 0 0 0 1.6567 2.3240 0.0028 H 0 0 0 0 0 0 -1.5571 -1.3584 -0.0075 C 0 0 0 0 0 0 -2.2757 -2.0837 -0.0105 H 0 0 0 0 0 0 -1.0002 0.9613 -0.0178 C 0 0 0 0 0 0 2.0387 -0.7951 0.0295 N 0 0 0 0 0 0 2.5519 -1.6188 0.0413 H 0 0 0 0 0 0 -1.9205 -0.0422 -0.0211 N 0 0 0 0 0 0 2.5490 0.4032 0.0267 N 0 0 0 0 0 0 -0.2399 -1.7093 0.0100 N 0 0 0 0 0 0 -1.4008 2.2498 -0.0316 O 0 0 0 0 0 0 -2.3588 2.4562 -0.0440 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 12 2 0 0 0 7 10 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 13 14 1 0 0 0 M END $$$$ Molecule-111-Carvedilol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 56 59 0 0 0 0 0 0 0 0999 V2000 -3.4112 1.1307 -0.0890 C 0 0 0 0 0 0 -4.2569 0.3366 0.6988 C 0 0 0 0 0 0 -3.4800 2.4305 0.4294 C 0 0 0 0 0 0 -4.7969 1.2139 1.6517 C 0 0 0 0 0 0 -2.5879 0.8655 -1.2033 C 0 0 0 0 0 0 -2.5253 -0.0642 -1.6094 H 0 0 0 0 0 0 -2.7415 3.4890 -0.1246 C 0 0 0 0 0 0 -2.8052 4.4300 0.2686 H 0 0 0 0 0 0 -5.7022 0.7777 2.6287 C 0 0 0 0 0 0 -6.0832 1.4314 3.3147 H 0 0 0 0 0 0 -1.8355 1.9175 -1.7682 C 0 0 0 0 0 0 -1.2309 1.7340 -2.5723 H 0 0 0 0 0 0 -1.9117 3.2217 -1.2324 C 0 0 0 0 0 0 -1.3635 3.9770 -1.6503 H 0 0 0 0 0 0 -6.0705 -0.5794 2.6413 C 0 0 0 0 0 0 -6.7291 -0.9196 3.3455 H 0 0 0 0 0 0 6.1758 3.0309 -1.2043 C 0 0 0 0 0 0 6.8438 3.7950 -1.3320 H 0 0 0 0 0 0 4.8483 3.1779 -1.6388 C 0 0 0 0 0 0 4.5494 4.0495 -2.0830 H 0 0 0 0 0 0 -5.5348 -1.4729 1.6900 C 0 0 0 0 0 0 -5.8256 -2.4529 1.7346 H 0 0 0 0 0 0 6.5846 1.8323 -0.5938 C 0 0 0 0 0 0 7.5530 1.7430 -0.2839 H 0 0 0 0 0 0 3.9320 2.1262 -1.4624 C 0 0 0 0 0 0 2.9714 2.2512 -1.7844 H 0 0 0 0 0 0 -4.6143 -1.0399 0.6976 C 0 0 0 0 0 0 5.6723 0.7670 -0.4110 C 0 0 0 0 0 0 4.3325 0.9156 -0.8500 C 0 0 0 0 0 0 1.5720 -1.6332 -0.5675 C 0 0 0 0 0 0 2.1599 -2.4024 -1.0762 H 0 0 0 0 0 0 1.7144 -1.7384 0.5117 H 0 0 0 0 0 0 -0.4548 -3.0827 -0.5131 C 0 0 0 0 0 0 -0.3221 -3.2416 0.5607 H 0 0 0 0 0 0 0.0484 -3.8926 -1.0477 H 0 0 0 0 0 0 -4.0662 -2.0188 -0.2745 C 0 0 0 0 0 0 -4.5332 -3.0008 -0.1493 H 0 0 0 0 0 0 -4.2933 -1.6759 -1.2865 H 0 0 0 0 0 0 2.0831 -0.2450 -0.9994 C 0 0 0 0 0 0 1.9563 -0.1284 -2.0787 H 0 0 0 0 0 0 1.5099 0.5301 -0.4838 H 0 0 0 0 0 0 -1.9675 -3.1437 -0.8290 C 0 0 0 0 0 0 -2.3393 -4.1340 -0.5454 H 0 0 0 0 0 0 7.3011 -0.8153 0.7055 C 0 0 0 0 0 0 8.0595 -0.8078 -0.0790 H 0 0 0 0 0 0 7.6036 -0.1507 1.5164 H 0 0 0 0 0 0 7.2115 -1.8286 1.0973 H 0 0 0 0 0 0 -4.3218 2.4553 1.4715 N 0 0 0 0 0 0 -4.5478 3.2349 2.0038 H 0 0 0 0 0 0 0.1378 -1.7796 -0.9059 N 0 0 0 0 0 0 0.0610 -1.7106 -1.9235 H 0 0 0 0 0 0 -2.1822 -2.9634 -2.2263 O 0 0 0 0 0 0 -1.9170 -2.0353 -2.3887 H 0 0 0 0 0 0 6.0327 -0.4122 0.1775 O 0 0 0 0 0 0 3.4723 -0.1285 -0.6610 O 0 0 0 0 0 0 -2.6447 -2.1275 -0.0652 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 2 4 2 0 0 0 2 27 1 0 0 0 3 7 2 0 0 0 3 48 1 0 0 0 4 9 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 15 2 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 2 0 0 0 19 20 1 0 0 0 19 25 2 0 0 0 21 22 1 0 0 0 21 27 2 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 27 36 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 39 1 0 0 0 30 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 42 1 0 0 0 33 50 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 56 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 55 1 0 0 0 42 43 1 0 0 0 42 52 1 0 0 0 42 56 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 44 54 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M END $$$$ Molecule-112-Chlorpheniramine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 37 38 0 0 0 0 0 0 0 0999 V2000 -0.5547 -3.3894 -1.9110 C 0 0 0 0 0 0 -0.2188 -3.9491 -2.6983 H 0 0 0 0 0 0 -1.8063 -3.6658 -1.3351 C 0 0 0 0 0 0 -2.3884 -4.4255 -1.6946 H 0 0 0 0 0 0 2.6224 0.4206 -0.3992 C 0 0 0 0 0 0 2.1608 1.1743 -0.9128 H 0 0 0 0 0 0 2.5243 -1.5968 0.9568 C 0 0 0 0 0 0 1.9882 -2.3178 1.4461 H 0 0 0 0 0 0 4.0287 0.3754 -0.3665 C 0 0 0 0 0 0 4.5684 1.0966 -0.8511 H 0 0 0 0 0 0 3.9304 -1.6448 0.9900 C 0 0 0 0 0 0 4.3978 -2.3995 1.4982 H 0 0 0 0 0 0 0.2339 -2.3397 -1.4046 C 0 0 0 0 0 0 1.1373 -2.1419 -1.8391 H 0 0 0 0 0 0 1.8519 -0.5646 0.2612 C 0 0 0 0 0 0 4.6861 -0.6580 0.3282 C 0 0 0 0 0 0 -2.2452 -2.8791 -0.2576 C 0 0 0 0 0 0 -3.1512 -3.0543 0.1806 H 0 0 0 0 0 0 -0.2307 -1.5644 -0.3113 C 0 0 0 0 0 0 -0.1982 0.6137 0.8253 C 0 0 0 0 0 0 0.5055 1.3075 1.2985 H 0 0 0 0 0 0 -0.8511 0.2547 1.6242 H 0 0 0 0 0 0 -1.0284 1.4258 -0.2081 C 0 0 0 0 0 0 -0.3714 1.6018 -1.0645 H 0 0 0 0 0 0 -1.8686 0.8226 -0.5643 H 0 0 0 0 0 0 -1.9238 3.6811 -0.7709 C 0 0 0 0 0 0 -1.0900 3.8492 -1.4555 H 0 0 0 0 0 0 -2.7708 3.2890 -1.3399 H 0 0 0 0 0 0 -2.1992 4.6543 -0.3588 H 0 0 0 0 0 0 -2.5858 2.6220 1.3627 C 0 0 0 0 0 0 -3.4700 2.1126 0.9713 H 0 0 0 0 0 0 -2.2188 2.0711 2.2284 H 0 0 0 0 0 0 -2.8846 3.6087 1.7232 H 0 0 0 0 0 0 -1.4553 -1.8771 0.2036 N 0 0 0 0 0 0 0.4856 -0.5266 0.2313 N 0 0 0 0 0 0 -1.5239 2.7413 0.3184 N 0 0 0 0 0 0 6.3774 -0.7140 0.3674 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 13 2 0 0 0 3 4 1 0 0 0 3 17 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 15 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 35 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 19 34 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 35 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 36 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 36 1 0 0 0 M END $$$$ Molecule-113-Clonazepam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 32 34 0 0 0 0 0 0 0 0999 V2000 -2.8957 1.3900 -1.7570 C 0 0 0 0 0 0 -2.9903 1.6504 -2.7416 H 0 0 0 0 0 0 -3.8254 1.8595 -0.8149 C 0 0 0 0 0 0 -4.5965 2.4615 -1.1136 H 0 0 0 0 0 0 -1.8369 0.5610 -1.3463 C 0 0 0 0 0 0 -1.1745 0.2266 -2.0524 H 0 0 0 0 0 0 1.0897 1.1188 0.3369 C 0 0 0 0 0 0 0.3745 1.7836 0.6460 H 0 0 0 0 0 0 3.3683 0.6770 -0.3344 C 0 0 0 0 0 0 4.3246 0.9799 -0.5380 H 0 0 0 0 0 0 3.0567 -0.6837 -0.4796 C 0 0 0 0 0 0 3.7966 -1.3256 -0.7803 H 0 0 0 0 0 0 -3.6941 1.5032 0.5384 C 0 0 0 0 0 0 -4.3754 1.8569 1.2143 H 0 0 0 0 0 0 0.7376 -0.2496 0.1781 C 0 0 0 0 0 0 -1.6924 0.1891 0.0129 C 0 0 0 0 0 0 2.3944 1.6124 0.0860 C 0 0 0 0 0 0 1.7600 -1.1672 -0.2092 C 0 0 0 0 0 0 -2.6339 0.6746 0.9611 C 0 0 0 0 0 0 -0.6136 -0.6447 0.3774 C 0 0 0 0 0 0 0.7607 -3.3365 0.2623 C 0 0 0 0 0 0 -0.1366 -2.8911 1.3430 C 0 0 0 0 0 0 -0.7645 -3.7166 1.6834 H 0 0 0 0 0 0 0.4600 -2.5444 2.1891 H 0 0 0 0 0 0 2.7014 2.9372 0.2380 N 0 3 0 0 0 0 1.6107 -2.5076 -0.3808 N 0 0 0 0 0 0 2.2053 -2.9386 -1.0148 H 0 0 0 0 0 0 -0.9802 -1.8446 0.8876 N 0 0 0 0 0 0 1.8905 3.7585 0.5793 O 0 5 0 0 0 0 0.7820 -4.5403 -0.0800 O 0 0 0 0 0 0 3.8051 3.3730 0.0387 O 0 0 0 0 0 0 -2.5268 0.3269 2.6206 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 13 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 18 1 0 0 0 15 20 1 0 0 0 16 19 2 0 0 0 16 20 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 32 1 0 0 0 20 28 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 30 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 25 29 1 0 0 0 25 31 2 0 0 0 26 27 1 0 0 0 M CHG 2 25 1 29 -1 M END $$$$ Molecule-114-Dantrolene Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 35 0 0 0 0 0 0 0 0999 V2000 3.7586 1.3691 -0.0153 C 0 0 0 0 0 0 3.5184 2.3622 -0.0315 H 0 0 0 0 0 0 3.1613 -0.9775 0.0208 C 0 0 0 0 0 0 2.4700 -1.7331 0.0315 H 0 0 0 0 0 0 5.1220 1.0200 -0.0073 C 0 0 0 0 0 0 5.8155 1.7732 -0.0179 H 0 0 0 0 0 0 4.5242 -1.3246 0.0288 C 0 0 0 0 0 0 4.7702 -2.3181 0.0451 H 0 0 0 0 0 0 0.7579 1.9427 -0.0300 C 0 0 0 0 0 0 1.2166 2.8538 -0.0436 H 0 0 0 0 0 0 -0.6128 1.7436 -0.0294 C 0 0 0 0 0 0 -1.3286 2.4727 -0.0423 H 0 0 0 0 0 0 2.7500 0.3759 -0.0014 C 0 0 0 0 0 0 5.5383 -0.3347 0.0150 C 0 0 0 0 0 0 1.3719 0.6875 -0.0089 C 0 0 0 0 0 0 -0.8235 0.3691 -0.0080 C 0 0 0 0 0 0 -2.0456 -0.3090 0.0005 C 0 0 0 0 0 0 -2.0300 -1.3297 0.0167 H 0 0 0 0 0 0 -6.2897 -1.3455 0.0091 C 0 0 0 0 0 0 -5.5246 0.6846 -0.0217 C 0 0 0 0 0 0 -4.8334 -1.4860 0.0140 C 0 0 0 0 0 0 -4.4969 -1.9905 0.9223 H 0 0 0 0 0 0 -4.4936 -2.0190 -0.8766 H 0 0 0 0 0 0 6.8622 -0.6734 0.0228 N 0 3 0 0 0 0 -6.6322 -0.0574 -0.0120 N 0 0 0 0 0 0 -7.5370 0.2848 -0.0191 H 0 0 0 0 0 0 -3.2194 0.3604 -0.0123 N 0 0 0 0 0 0 -4.4359 -0.1117 -0.0071 N 0 0 0 0 0 0 7.2359 -1.8169 0.0417 O 0 5 0 0 0 0 0.3832 -0.2452 0.0040 O 0 0 0 0 0 0 -7.1096 -2.2886 0.0225 O 0 0 0 0 0 0 -5.5387 1.9353 -0.0416 O 0 0 0 0 0 0 7.7416 0.1481 0.0114 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 13 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 14 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 2 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 13 15 1 0 0 0 14 24 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 27 2 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 19 31 2 0 0 0 20 25 1 0 0 0 20 28 1 0 0 0 20 32 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 24 29 1 0 0 0 24 33 2 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M CHG 2 24 1 29 -1 M END $$$$ Molecule-115-Enoximone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 27 28 0 0 0 0 0 0 0 0999 V2000 0.9288 -0.0967 -0.9717 C 0 0 0 0 0 0 0.2858 0.2310 -1.6973 H 0 0 0 0 0 0 1.4013 -1.2993 1.0857 C 0 0 0 0 0 0 1.1033 -1.8490 1.8966 H 0 0 0 0 0 0 2.2960 0.2042 -1.1115 C 0 0 0 0 0 0 2.6124 0.7475 -1.9187 H 0 0 0 0 0 0 2.7693 -1.0007 0.9473 C 0 0 0 0 0 0 3.4318 -1.3378 1.6501 H 0 0 0 0 0 0 0.4524 -0.8439 0.1357 C 0 0 0 0 0 0 3.2208 -0.2405 -0.1481 C 0 0 0 0 0 0 -3.3020 -0.4969 -0.3402 C 0 0 0 0 0 0 -1.9540 -0.2444 -0.0441 C 0 0 0 0 0 0 -0.9214 -1.1442 0.2920 C 0 0 0 0 0 0 -2.9710 1.6291 -0.4171 C 0 0 0 0 0 0 -4.0356 -1.7725 -0.4434 C 0 0 0 0 0 0 -4.5203 -1.8302 -1.4192 H 0 0 0 0 0 0 -3.3858 -2.6388 -0.3396 H 0 0 0 0 0 0 -4.8015 -1.8128 0.3324 H 0 0 0 0 0 0 4.8620 1.7010 0.5808 C 0 0 0 0 0 0 4.5288 1.5386 1.6068 H 0 0 0 0 0 0 5.8643 2.1284 0.5992 H 0 0 0 0 0 0 4.1888 2.4011 0.0840 H 0 0 0 0 0 0 -3.9054 0.6812 -0.5609 N 0 0 0 0 0 0 -1.7862 1.0886 -0.1062 N 0 0 0 0 0 0 -1.2316 -2.2486 0.7983 O 0 0 0 0 0 0 -3.1740 2.8544 -0.5544 O 0 0 0 0 0 0 4.9117 0.1347 -0.3176 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 13 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 23 2 0 0 0 12 13 1 0 0 0 12 24 2 0 0 0 13 25 2 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 14 26 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 27 1 0 0 0 M END $$$$ Molecule-116-Floxacillin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 47 50 0 0 0 0 0 0 0 0999 V2000 5.7740 -6.6083 0.8538 C 0 0 0 0 0 0 4.7518 -7.4446 0.2205 C 0 0 0 0 0 0 10.9449 -2.9893 1.4136 C 0 0 0 0 0 0 11.0351 -1.9883 2.3990 C 0 0 0 0 0 0 10.0482 -0.9924 2.4864 C 0 0 0 0 0 0 8.9691 -0.9935 1.5861 C 0 0 0 0 0 0 8.8688 -1.9891 0.5921 C 0 0 0 0 0 0 9.8608 -3.0019 0.5014 C 0 0 0 0 0 0 7.5485 -1.9038 -0.4738 Cl 0 0 0 0 0 0 7.8552 -4.8908 1.4602 O 0 0 0 0 0 0 7.8561 -5.4023 0.3155 C 0 0 0 0 0 0 9.7966 -4.0101 -0.4765 C 0 0 0 0 0 0 8.8931 -5.0744 -0.5812 C 0 0 0 0 0 0 9.2861 -5.7324 -1.7520 C 0 0 0 0 0 0 10.3553 -5.0847 -2.2644 O 0 0 0 0 0 0 10.6552 -4.0691 -1.5066 N 0 0 0 0 0 0 8.7220 -6.9328 -2.3893 C 0 0 0 0 0 0 11.8806 -3.9029 1.3792 F 0 0 0 0 0 0 6.8552 -6.2515 -0.0147 N 0 0 0 0 0 0 4.7794 -8.5614 -0.3414 O 0 0 0 0 0 0 3.8150 -6.5041 0.3361 N 0 0 0 0 0 0 4.6185 -5.5605 0.9875 C 0 0 0 0 0 0 4.3824 -4.1975 -0.1722 S 0 0 0 0 0 0 2.6256 -4.6508 -0.4034 C 0 0 0 0 0 0 2.5712 -6.2230 -0.2838 C 0 0 0 0 0 0 2.1799 -4.1645 -1.8149 C 0 0 0 0 0 0 1.8048 -3.8854 0.6861 C 0 0 0 0 0 0 1.3911 -6.7990 0.4074 C 0 0 0 0 0 0 0.1645 -6.7006 -0.1489 O 0 0 0 0 0 0 1.4743 -7.3914 1.5066 O 0 0 0 0 0 0 6.0937 -7.0337 1.8092 H 0 0 0 0 0 0 11.8194 -1.9836 3.0559 H 0 0 0 0 0 0 10.1162 -0.2664 3.2041 H 0 0 0 0 0 0 8.2596 -0.2596 1.6595 H 0 0 0 0 0 0 9.3310 -7.2176 -3.2486 H 0 0 0 0 0 0 8.7103 -7.7627 -1.6816 H 0 0 0 0 0 0 7.7095 -6.7296 -2.7389 H 0 0 0 0 0 0 2.7964 -4.6172 -2.5949 H 0 0 0 0 0 0 1.1391 -4.4390 -1.9996 H 0 0 0 0 0 0 2.2704 -3.0791 -1.9014 H 0 0 0 0 0 0 2.0671 -4.2245 1.6897 H 0 0 0 0 0 0 1.9919 -2.8102 0.6316 H 0 0 0 0 0 0 0.7337 -4.0436 0.5453 H 0 0 0 0 0 0 2.5986 -6.6856 -1.2752 H 0 0 0 0 0 0 4.2893 -5.3559 2.0112 H 0 0 0 0 0 0 6.8498 -6.6355 -0.9020 H 0 0 0 0 0 0 -0.6012 -7.0901 0.3217 H 0 0 0 0 0 0 1 22 1 0 0 0 1 31 1 0 0 0 2 1 1 0 0 0 2 20 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 3 2 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 11 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 12 2 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 19 1 1 0 0 0 19 46 1 0 0 0 21 2 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 21 1 0 0 0 25 28 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 29 47 1 0 0 0 44 25 1 0 0 0 45 22 1 0 0 0 M END $$$$ Molecule-117-Flunarizine Cerius2 10300711153D 1 1.00000 56 59 0 0 0 0 0 0 0 0999 V2000 7.5994 -5.5024 -0.3586 C 0 0 0 0 0 0 6.2104 -6.1880 -0.4380 C 0 0 0 0 0 0 5.6516 -6.5615 0.9060 N 0 0 0 0 0 0 6.6500 -6.6480 2.0168 C 0 0 0 0 0 0 8.0196 -7.1580 1.5050 C 0 0 0 0 0 0 8.6172 -6.2832 0.4348 N 0 0 0 0 0 0 9.7343 -6.9140 -0.3650 C 0 0 0 0 0 0 10.5020 -5.9483 -1.2204 C 0 0 0 0 0 0 10.7407 -7.6657 0.4586 C 0 0 0 0 0 0 10.8074 -4.6388 -0.7716 C 0 0 0 0 0 0 11.5416 -3.7494 -1.5776 C 0 0 0 0 0 0 11.9828 -4.1533 -2.8498 C 0 0 0 0 0 0 11.6886 -5.4474 -3.3135 C 0 0 0 0 0 0 10.9560 -6.3363 -2.5056 C 0 0 0 0 0 0 11.0248 -9.0285 0.1913 C 0 0 0 0 0 0 11.9773 -9.7327 0.9510 C 0 0 0 0 0 0 12.6631 -9.0864 1.9943 C 0 0 0 0 0 0 12.3901 -7.7377 2.2809 C 0 0 0 0 0 0 11.4364 -7.0360 1.5213 C 0 0 0 0 0 0 13.5499 -9.7361 2.6950 F 0 0 0 0 0 0 12.6635 -3.3297 -3.5974 F 0 0 0 0 0 0 4.3641 -5.9085 1.2962 C 0 0 0 0 0 0 3.2499 -6.3015 0.4060 C 0 0 0 0 0 0 2.8293 -7.6394 0.2908 C 0 0 0 0 0 0 1.8035 -8.1269 -0.5527 C 0 0 0 0 0 0 1.3106 -9.4400 -0.3387 C 0 0 0 0 0 0 0.2937 -9.9795 -1.1484 C 0 0 0 0 0 0 -0.2510 -9.2162 -2.1940 C 0 0 0 0 0 0 0.2245 -7.9157 -2.4301 C 0 0 0 0 0 0 1.2428 -7.3781 -1.6206 C 0 0 0 0 0 0 7.4727 -4.5378 0.1384 H 0 0 0 0 0 0 7.9311 -5.2890 -1.3775 H 0 0 0 0 0 0 5.5342 -5.5383 -1.0010 H 0 0 0 0 0 0 6.3184 -7.1115 -1.0113 H 0 0 0 0 0 0 6.7940 -5.6654 2.4767 H 0 0 0 0 0 0 6.2793 -7.3336 2.7835 H 0 0 0 0 0 0 7.8764 -8.1740 1.1243 H 0 0 0 0 0 0 8.7030 -7.2081 2.3551 H 0 0 0 0 0 0 9.2284 -7.6207 -1.0338 H 0 0 0 0 0 0 10.4943 -4.3205 0.1483 H 0 0 0 0 0 0 11.7541 -2.8089 -1.2368 H 0 0 0 0 0 0 12.0081 -5.7450 -4.2379 H 0 0 0 0 0 0 10.7594 -7.2748 -2.8628 H 0 0 0 0 0 0 10.5420 -9.5213 -0.5641 H 0 0 0 0 0 0 12.1715 -10.7150 0.7428 H 0 0 0 0 0 0 12.8839 -7.2659 3.0422 H 0 0 0 0 0 0 11.2488 -6.0590 1.7550 H 0 0 0 0 0 0 4.0798 -6.1917 2.3140 H 0 0 0 0 0 0 4.4853 -4.8212 1.2825 H 0 0 0 0 0 0 2.7868 -5.5640 -0.1272 H 0 0 0 0 0 0 3.3158 -8.3177 0.8861 H 0 0 0 0 0 0 1.6855 -10.0222 0.4158 H 0 0 0 0 0 0 -0.0498 -10.9274 -0.9761 H 0 0 0 0 0 0 -0.9902 -9.6066 -2.7825 H 0 0 0 0 0 0 -0.1690 -7.3607 -3.1939 H 0 0 0 0 0 0 1.5693 -6.4354 -1.8356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 9 15 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 8 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 9 1 0 0 0 19 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 25 1 0 0 0 30 56 1 0 0 0 M END $$$$ Molecule-118-Fluoxetine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 40 41 0 0 0 0 0 0 0 0999 V2000 -1.7590 3.7098 0.3010 C 0 0 0 0 0 0 -1.9719 4.7092 0.2589 H 0 0 0 0 0 0 -1.7163 2.9482 -0.8788 C 0 0 0 0 0 0 -1.8977 3.3957 -1.7805 H 0 0 0 0 0 0 -1.5074 3.0951 1.5387 C 0 0 0 0 0 0 -1.5364 3.6475 2.3990 H 0 0 0 0 0 0 -1.4218 1.5730 -0.8208 C 0 0 0 0 0 0 -1.3867 1.0576 -1.7001 H 0 0 0 0 0 0 -1.2140 1.7201 1.5930 C 0 0 0 0 0 0 -1.0282 1.2965 2.5062 H 0 0 0 0 0 0 4.1019 -0.4418 1.2296 C 0 0 0 0 0 0 4.8503 -0.7241 1.8687 H 0 0 0 0 0 0 3.3335 0.6042 -0.8216 C 0 0 0 0 0 0 3.5056 1.0959 -1.7017 H 0 0 0 0 0 0 2.7710 -0.7389 1.5751 C 0 0 0 0 0 0 2.5754 -1.2280 2.4520 H 0 0 0 0 0 0 2.0029 0.3066 -0.4734 C 0 0 0 0 0 0 1.2557 0.5912 -1.1041 H 0 0 0 0 0 0 -1.1707 0.9277 0.4177 C 0 0 0 0 0 0 4.4088 0.2340 0.0233 C 0 0 0 0 0 0 1.7091 -0.3713 0.7285 C 0 0 0 0 0 0 -1.0050 -1.4805 -0.6705 C 0 0 0 0 0 0 -0.5618 -2.4476 -0.4160 H 0 0 0 0 0 0 -0.4370 -1.0940 -1.5176 H 0 0 0 0 0 0 -0.8495 -0.5318 0.5615 C 0 0 0 0 0 0 -1.5371 -0.9216 1.3171 H 0 0 0 0 0 0 5.8317 0.5293 -0.3137 C 0 0 0 0 0 0 -2.4677 -1.7414 -1.1181 C 0 0 0 0 0 0 -2.9671 -0.7943 -1.3329 H 0 0 0 0 0 0 -2.4490 -2.3333 -2.0380 H 0 0 0 0 0 0 -4.6284 -2.7479 -0.4135 C 0 0 0 0 0 0 -5.0858 -3.3014 0.4072 H 0 0 0 0 0 0 -5.1767 -1.8133 -0.5477 H 0 0 0 0 0 0 -4.7041 -3.3483 -1.3224 H 0 0 0 0 0 0 6.5471 -0.6411 -0.3939 F 0 0 0 0 0 0 6.0075 1.1872 -1.5089 F 0 0 0 0 0 0 6.3926 1.3170 0.6624 F 0 0 0 0 0 0 -3.2163 -2.4794 -0.0749 N 0 0 0 0 0 0 -2.7578 -3.3867 0.0447 H 0 0 0 0 0 0 0.4553 -0.7029 1.1509 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 19 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 20 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 19 25 1 0 0 0 20 27 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 28 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 38 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 31 38 1 0 0 0 38 39 1 0 0 0 M END $$$$ Molecule-119-Guanadrel Cerius2 10300711153D 1 1.00000 34 35 0 0 0 0 0 0 0 0999 V2000 -1.7628 -8.0031 -0.4650 C 0 0 0 0 0 0 -0.3710 -7.8758 -0.1203 O 0 0 0 0 0 0 0.2575 -7.2216 -1.2211 C 0 0 0 0 0 0 -0.6079 -7.6663 -2.4051 C 0 0 0 0 0 0 -2.6304 -7.3706 1.8844 C 0 0 0 0 0 0 -3.0805 -8.8363 2.1191 C 0 0 0 0 0 0 -2.2314 -9.8368 1.2923 C 0 0 0 0 0 0 -2.2188 -9.4704 -0.2159 C 0 0 0 0 0 0 -2.6163 -7.0087 0.3752 C 0 0 0 0 0 0 -1.9212 -7.6800 -1.8576 O 0 0 0 0 0 0 1.7513 -7.6115 -1.3370 C 0 0 0 0 0 0 2.4642 -7.1814 -0.1735 N 0 0 0 0 0 0 3.5202 -6.3464 -0.1200 C 0 0 0 0 0 0 4.0312 -6.0744 1.0830 N 0 0 0 0 0 0 4.0954 -5.7679 -1.1826 N 0 0 0 0 0 0 -0.5459 -6.9650 -3.2396 H 0 0 0 0 0 0 -0.3413 -8.6700 -2.7494 H 0 0 0 0 0 0 -3.3098 -6.6956 2.4113 H 0 0 0 0 0 0 -1.6291 -7.2277 2.3009 H 0 0 0 0 0 0 -2.9883 -9.0764 3.1816 H 0 0 0 0 0 0 -4.1342 -8.9407 1.8436 H 0 0 0 0 0 0 -1.2059 -9.8429 1.6729 H 0 0 0 0 0 0 -2.6380 -10.8438 1.4159 H 0 0 0 0 0 0 -3.2228 -9.6085 -0.6262 H 0 0 0 0 0 0 -1.5494 -10.1537 -0.7443 H 0 0 0 0 0 0 -2.2203 -5.9976 0.2530 H 0 0 0 0 0 0 -3.6432 -7.0087 -0.0012 H 0 0 0 0 0 0 1.8387 -8.6987 -1.3977 H 0 0 0 0 0 0 2.1592 -7.1902 -2.2584 H 0 0 0 0 0 0 2.1475 -7.5271 0.6760 H 0 0 0 0 0 0 3.6445 -6.4717 1.8769 H 0 0 0 0 0 0 4.7908 -5.4777 1.1572 H 0 0 0 0 0 0 3.7605 -5.9357 -2.0735 H 0 0 0 0 0 0 0.1728 -6.1363 -1.0934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 10 1 0 0 0 4 16 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 1 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 1 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 34 3 1 0 0 0 M END $$$$ Molecule-120-Isoniazid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 17 17 0 0 0 0 0 0 0 0999 V2000 0.8402 -1.0658 -0.0848 C 0 0 0 0 0 0 0.2575 -1.8975 -0.1938 H 0 0 0 0 0 0 1.1722 1.3115 0.2584 C 0 0 0 0 0 0 0.8310 2.2656 0.4014 H 0 0 0 0 0 0 0.2733 0.2218 0.1088 C 0 0 0 0 0 0 2.2372 -1.2276 -0.1267 C 0 0 0 0 0 0 2.6495 -2.1522 -0.2663 H 0 0 0 0 0 0 2.5619 1.0995 0.2100 C 0 0 0 0 0 0 3.2110 1.8815 0.3165 H 0 0 0 0 0 0 -1.1288 0.4259 0.1552 C 0 0 0 0 0 0 -2.0193 -0.5651 -0.0985 N 0 0 0 0 0 0 -1.6797 -1.4433 -0.3265 H 0 0 0 0 0 0 3.0465 -0.1512 0.0203 N 0 0 0 0 0 0 -3.3661 -0.4106 -0.0486 N 0 0 0 0 0 0 -3.7292 -0.5513 -0.9950 H 0 0 0 0 0 0 -3.5686 0.5615 0.2029 H 0 0 0 0 0 0 -1.5895 1.5598 0.4349 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 8 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 13 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 17 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 M END $$$$ Molecule-121-Itraconazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 87 93 0 0 0 0 0 0 0 0999 V2000 -10.4813 1.7432 0.9229 C 0 0 0 0 0 0 -9.9500 1.8071 1.7953 H 0 0 0 0 0 0 7.0295 1.7282 0.4200 C 0 0 0 0 0 0 7.4087 2.5343 0.9223 H 0 0 0 0 0 0 7.3206 -0.3621 -0.7732 C 0 0 0 0 0 0 7.9154 -1.0902 -1.1752 H 0 0 0 0 0 0 5.6347 1.6189 0.2713 C 0 0 0 0 0 0 5.0393 2.3478 0.6697 H 0 0 0 0 0 0 5.9261 -0.4711 -0.9222 C 0 0 0 0 0 0 5.5453 -1.2758 -1.4251 H 0 0 0 0 0 0 -1.3101 0.0612 -1.7574 C 0 0 0 0 0 0 -0.8419 -0.0983 -2.6515 H 0 0 0 0 0 0 -1.2480 0.4662 0.6356 C 0 0 0 0 0 0 -0.7330 0.6250 1.5039 H 0 0 0 0 0 0 -2.7158 0.0646 -1.7216 C 0 0 0 0 0 0 -3.2437 -0.0832 -2.5851 H 0 0 0 0 0 0 -2.6547 0.4664 0.6730 C 0 0 0 0 0 0 -3.1298 0.6155 1.5646 H 0 0 0 0 0 0 -11.3941 2.7725 0.6400 C 0 0 0 0 0 0 -11.5025 3.5489 1.2975 H 0 0 0 0 0 0 -11.9948 1.6523 -1.4260 C 0 0 0 0 0 0 -12.5576 1.6275 -2.2808 H 0 0 0 0 0 0 -10.2863 0.6475 0.0391 C 0 0 0 0 0 0 7.8972 0.7375 -0.0959 C 0 0 0 0 0 0 5.0586 0.5161 -0.4005 C 0 0 0 0 0 0 -0.5519 0.2616 -0.5796 C 0 0 0 0 0 0 -3.3994 0.2640 -0.5087 C 0 0 0 0 0 0 -12.1507 2.7321 -0.5408 C 0 0 0 0 0 0 -11.0832 0.6109 -1.1456 C 0 0 0 0 0 0 -12.4589 -3.2688 0.2575 C 0 0 0 0 0 0 -12.8376 -3.9884 -0.3595 H 0 0 0 0 0 0 -12.2894 -1.7349 1.7106 C 0 0 0 0 0 0 -12.5174 -1.0434 2.4283 H 0 0 0 0 0 0 9.9892 1.9585 -0.0885 C 0 0 0 0 0 0 9.6414 2.8875 -0.3379 H 0 0 0 0 0 0 10.1322 -0.1230 0.3766 C 0 0 0 0 0 0 14.3950 -1.8833 -0.2896 C 0 0 0 0 0 0 14.5588 -2.5733 -1.1196 H 0 0 0 0 0 0 15.1201 -1.0709 -0.3668 H 0 0 0 0 0 0 14.5634 -2.4247 0.6423 H 0 0 0 0 0 0 12.6302 -0.7678 2.1763 C 0 0 0 0 0 0 13.6335 -1.0830 2.4666 H 0 0 0 0 0 0 12.3151 0.0216 2.8619 H 0 0 0 0 0 0 11.9536 -1.6165 2.2881 H 0 0 0 0 0 0 12.9513 -1.3300 -0.3504 C 0 0 0 0 0 0 12.8058 -0.8980 -1.3448 H 0 0 0 0 0 0 12.2561 -2.1673 -0.2513 H 0 0 0 0 0 0 12.6239 -0.2379 0.7160 C 0 0 0 0 0 0 13.4174 0.5166 0.6566 H 0 0 0 0 0 0 -7.1238 0.2414 -0.0609 C 0 0 0 0 0 0 -7.3227 1.0562 -0.7666 H 0 0 0 0 0 0 -9.2731 -0.4004 0.4388 C 0 0 0 0 0 0 -9.8408 -1.3215 1.5606 C 0 0 0 0 0 0 -9.0989 -2.0868 1.8018 H 0 0 0 0 0 0 -9.9813 -0.7272 2.4681 H 0 0 0 0 0 0 3.0284 -0.8284 -0.1731 C 0 0 0 0 0 0 3.5651 -1.3553 0.6231 H 0 0 0 0 0 0 2.9939 -1.4849 -1.0471 H 0 0 0 0 0 0 2.9232 1.5099 -1.0631 C 0 0 0 0 0 0 3.4569 2.0073 -1.8793 H 0 0 0 0 0 0 2.7704 2.2390 -0.2628 H 0 0 0 0 0 0 1.5725 -0.5711 0.3028 C 0 0 0 0 0 0 1.0819 -1.5389 0.4478 H 0 0 0 0 0 0 1.6208 -0.0658 1.2712 H 0 0 0 0 0 0 1.5258 1.0746 -1.5843 C 0 0 0 0 0 0 0.9570 1.9744 -1.8412 H 0 0 0 0 0 0 1.6669 0.4930 -2.4996 H 0 0 0 0 0 0 -7.3965 -1.1080 -0.7243 C 0 0 0 0 0 0 -7.0570 -1.1265 -1.7619 H 0 0 0 0 0 0 -6.9367 -1.9324 -0.1721 H 0 0 0 0 0 0 -5.7004 0.3943 0.5098 C 0 0 0 0 0 0 -5.5966 1.3842 0.9608 H 0 0 0 0 0 0 -5.5251 -0.3646 1.2769 H 0 0 0 0 0 0 -13.1798 -2.5417 1.1211 N 0 0 0 0 0 0 -11.1665 -2.9158 0.3192 N 0 0 0 0 0 0 -11.0659 -1.9767 1.2047 N 0 0 0 0 0 0 11.2798 1.6773 0.1337 N 0 0 0 0 0 0 9.2484 0.8439 0.0544 N 0 0 0 0 0 0 3.7038 0.4007 -0.5453 N 0 0 0 0 0 0 0.8145 0.2541 -0.6211 N 0 0 0 0 0 0 11.3723 0.4150 0.4164 N 0 0 0 0 0 0 9.8498 -1.3198 0.6194 O 0 0 0 0 0 0 -4.7591 0.2416 -0.5585 O 0 0 0 0 0 0 -8.8112 -1.2226 -0.6525 O 0 0 0 0 0 0 -8.0968 0.2433 0.9765 O 0 0 0 0 0 0 -13.2469 3.9737 -0.8906 Cl 0 0 0 0 0 0 -11.0589 -0.6419 -2.2926 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 23 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 24 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 25 2 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 26 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 27 2 0 0 0 19 20 1 0 0 0 19 28 2 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 2 0 0 0 23 29 1 0 0 0 23 52 1 0 0 0 24 78 1 0 0 0 25 79 1 0 0 0 26 80 1 0 0 0 27 83 1 0 0 0 28 86 1 0 0 0 29 87 1 0 0 0 30 31 1 0 0 0 30 74 1 0 0 0 30 75 2 0 0 0 32 33 1 0 0 0 32 74 2 0 0 0 32 76 1 0 0 0 34 35 1 0 0 0 34 77 2 0 0 0 34 78 1 0 0 0 36 78 1 0 0 0 36 81 1 0 0 0 36 82 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 37 45 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 41 48 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 81 1 0 0 0 50 51 1 0 0 0 50 68 1 0 0 0 50 71 1 0 0 0 50 85 1 0 0 0 52 53 1 0 0 0 52 84 1 0 0 0 52 85 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 76 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 62 1 0 0 0 56 79 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 65 1 0 0 0 59 79 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 80 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 65 80 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 84 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 83 1 0 0 0 75 76 1 0 0 0 77 81 1 0 0 0 M END $$$$ Molecule-122-Mesalamine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 18 18 0 0 0 0 0 0 0 0999 V2000 0.3656 1.0385 -0.0005 C 0 0 0 0 0 0 0.2803 2.0583 0.0406 H 0 0 0 0 0 0 1.8142 -0.9085 -0.1745 C 0 0 0 0 0 0 2.7465 -1.3217 -0.2579 H 0 0 0 0 0 0 0.6863 -1.7425 -0.1192 C 0 0 0 0 0 0 0.8079 -2.7574 -0.1628 H 0 0 0 0 0 0 -0.7928 0.2174 0.0576 C 0 0 0 0 0 0 1.6564 0.4864 -0.1153 C 0 0 0 0 0 0 -0.6051 -1.1926 -0.0045 C 0 0 0 0 0 0 -2.0717 0.8141 0.1729 C 0 0 0 0 0 0 2.7352 1.2873 -0.1682 N 0 0 0 0 0 0 3.6234 0.9046 -0.2472 H 0 0 0 0 0 0 2.6307 2.2512 -0.1275 H 0 0 0 0 0 0 -1.6218 -2.0866 0.0406 O 0 0 0 0 0 0 -2.5441 -1.7754 0.1198 H 0 0 0 0 0 0 -3.2305 0.1212 0.2352 O 0 0 0 0 0 0 -4.0726 0.6160 0.3147 H 0 0 0 0 0 0 -2.2280 2.0553 0.2270 O 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 8 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 3 8 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 9 14 1 0 0 0 10 16 1 0 0 0 10 18 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 M END $$$$ Molecule-123-Methadone Cerius2 10300711153D 1 1.00000 50 51 0 0 0 0 0 0 0 0999 V2000 -0.6211 0.1526 -4.0232 C 0 0 0 0 0 0 -1.6984 0.7932 -3.1155 C 0 0 0 0 0 0 -1.1505 1.7493 -2.1497 C 0 0 0 0 0 0 -0.6948 2.7732 -2.6488 O 0 0 0 0 0 0 -1.1296 1.5421 -0.6682 C 0 0 0 0 0 0 -0.6679 2.8795 0.0759 C 0 0 0 0 0 0 -0.5652 2.9553 1.6443 C 0 0 0 0 0 0 0.5273 2.0453 2.2685 C 0 0 0 0 0 0 -0.3945 4.3609 2.1694 N 0 0 0 0 0 0 -1.6489 5.1654 2.2779 C 0 0 0 0 0 0 0.7540 5.1605 1.6458 C 0 0 0 0 0 0 -0.1353 0.3843 -0.5430 C 0 0 0 0 0 0 1.2719 0.5994 -0.6096 C 0 0 0 0 0 0 2.1988 -0.4541 -0.5082 C 0 0 0 0 0 0 1.7475 -1.7751 -0.3754 C 0 0 0 0 0 0 0.3703 -2.0383 -0.3695 C 0 0 0 0 0 0 -0.5483 -0.9779 -0.4727 C 0 0 0 0 0 0 -2.5458 1.2971 -0.1351 C 0 0 0 0 0 0 -2.7929 0.5188 1.0309 C 0 0 0 0 0 0 -4.0908 0.3088 1.5311 C 0 0 0 0 0 0 -5.1915 0.8999 0.8931 C 0 0 0 0 0 0 -4.9873 1.7119 -0.2326 C 0 0 0 0 0 0 -3.6855 1.9163 -0.7256 C 0 0 0 0 0 0 -1.0936 -0.5440 -4.7183 H 0 0 0 0 0 0 -0.1013 0.9183 -4.6032 H 0 0 0 0 0 0 0.1105 -0.3971 -3.4285 H 0 0 0 0 0 0 -2.4239 1.3110 -3.7492 H 0 0 0 0 0 0 -2.2399 -0.0081 -2.6098 H 0 0 0 0 0 0 -1.3723 3.6641 -0.2161 H 0 0 0 0 0 0 0.2891 3.2152 -0.3219 H 0 0 0 0 0 0 -1.5019 2.5852 2.0624 H 0 0 0 0 0 0 0.6075 2.2400 3.3401 H 0 0 0 0 0 0 0.2741 0.9926 2.1452 H 0 0 0 0 0 0 1.5009 2.2252 1.8129 H 0 0 0 0 0 0 -1.4691 6.0779 2.8502 H 0 0 0 0 0 0 -2.0269 5.4434 1.2922 H 0 0 0 0 0 0 -2.4242 4.6056 2.8043 H 0 0 0 0 0 0 1.6756 4.5792 1.6420 H 0 0 0 0 0 0 0.9269 6.0299 2.2834 H 0 0 0 0 0 0 0.5588 5.5114 0.6302 H 0 0 0 0 0 0 1.6551 1.5337 -0.7444 H 0 0 0 0 0 0 3.2026 -0.2593 -0.5379 H 0 0 0 0 0 0 2.4185 -2.5427 -0.2965 H 0 0 0 0 0 0 0.0359 -3.0024 -0.2989 H 0 0 0 0 0 0 -1.5365 -1.2286 -0.5137 H 0 0 0 0 0 0 -2.0186 0.0977 1.5464 H 0 0 0 0 0 0 -4.2332 -0.2693 2.3628 H 0 0 0 0 0 0 -6.1369 0.7469 1.2520 H 0 0 0 0 0 0 -5.7854 2.1587 -0.6905 H 0 0 0 0 0 0 -3.5827 2.5398 -1.5289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 12 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 18 1 0 0 0 23 50 1 0 0 0 M END $$$$ Molecule-124-Methoxyamphetamine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 27 27 0 0 0 0 0 0 0 0999 V2000 1.2448 2.1243 -0.1617 C 0 0 0 0 0 0 1.4942 3.0672 -0.4698 H 0 0 0 0 0 0 -0.0704 1.8444 0.2498 C 0 0 0 0 0 0 -0.7633 2.5970 0.2318 H 0 0 0 0 0 0 2.2171 1.1090 -0.1506 C 0 0 0 0 0 0 3.1675 1.3272 -0.4532 H 0 0 0 0 0 0 0.5612 -0.4622 0.6861 C 0 0 0 0 0 0 0.3277 -1.4071 1.0004 H 0 0 0 0 0 0 -0.4334 0.5450 0.6757 C 0 0 0 0 0 0 1.8822 -0.1950 0.2750 C 0 0 0 0 0 0 -2.9068 0.3418 -1.2549 C 0 0 0 0 0 0 -3.6061 -0.1732 -1.9168 H 0 0 0 0 0 0 -3.3134 1.3289 -1.0267 H 0 0 0 0 0 0 -1.9589 0.4640 -1.7823 H 0 0 0 0 0 0 -1.8281 0.2439 1.1105 C 0 0 0 0 0 0 -1.7918 -0.3710 2.0142 H 0 0 0 0 0 0 -2.3354 1.1687 1.4007 H 0 0 0 0 0 0 -2.7109 -0.4743 0.0464 C 0 0 0 0 0 0 -3.7001 -0.6260 0.4894 H 0 0 0 0 0 0 4.1537 -1.2404 -0.0375 C 0 0 0 0 0 0 4.5505 -2.2432 0.1212 H 0 0 0 0 0 0 4.2790 -0.9753 -1.0887 H 0 0 0 0 0 0 4.7103 -0.5395 0.5869 H 0 0 0 0 0 0 -2.1947 -1.8095 -0.2907 N 0 0 0 0 0 0 -1.2726 -1.6838 -0.7137 H 0 0 0 0 0 0 -2.0564 -2.3156 0.5868 H 0 0 0 0 0 0 2.7666 -1.2314 0.3172 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 9 15 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M END $$$$ Molecule-125-Methylphenidate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 36 37 0 0 0 0 0 0 0 0999 V2000 2.8367 -3.0304 0.9806 C 0 0 0 0 0 0 3.4466 -3.7953 1.2785 H 0 0 0 0 0 0 2.2487 -3.0552 -0.2957 C 0 0 0 0 0 0 2.4321 -3.8387 -0.9271 H 0 0 0 0 0 0 2.5858 -1.9520 1.8463 C 0 0 0 0 0 0 3.0143 -1.9329 2.7748 H 0 0 0 0 0 0 1.4093 -2.0025 -0.7046 C 0 0 0 0 0 0 0.9951 -2.0409 -1.6391 H 0 0 0 0 0 0 1.7461 -0.8996 1.4364 C 0 0 0 0 0 0 1.5797 -0.1268 2.0856 H 0 0 0 0 0 0 1.1414 -0.9064 0.1546 C 0 0 0 0 0 0 0.8655 0.9102 -1.4303 C 0 0 0 0 0 0 -3.3636 -1.3153 0.4865 C 0 0 0 0 0 0 -3.7953 -1.7178 1.4067 H 0 0 0 0 0 0 -3.4363 -2.0892 -0.2834 H 0 0 0 0 0 0 -4.1719 -0.0714 0.0401 C 0 0 0 0 0 0 -5.1856 -0.3720 -0.2366 H 0 0 0 0 0 0 -4.2431 0.6332 0.8737 H 0 0 0 0 0 0 -1.8710 -0.9671 0.7247 C 0 0 0 0 0 0 -1.7914 -0.3208 1.6036 H 0 0 0 0 0 0 -1.3318 -1.8935 0.9378 H 0 0 0 0 0 0 0.2396 0.2126 -0.2753 C 0 0 0 0 0 0 0.1886 0.9669 0.5162 H 0 0 0 0 0 0 -1.2421 -0.2492 -0.5123 C 0 0 0 0 0 0 -3.4915 0.6283 -1.1615 C 0 0 0 0 0 0 -3.5526 -0.0038 -2.0519 H 0 0 0 0 0 0 -4.0118 1.5635 -1.3783 H 0 0 0 0 0 0 2.7379 2.3657 -2.1942 C 0 0 0 0 0 0 2.1115 3.1308 -2.6566 H 0 0 0 0 0 0 3.5869 2.8490 -1.7106 H 0 0 0 0 0 0 3.1092 1.6862 -2.9637 H 0 0 0 0 0 0 -2.0741 0.9377 -0.8612 N 0 0 0 0 0 0 -2.0691 1.5630 -0.0515 H 0 0 0 0 0 0 0.3939 0.8232 -2.5897 O 0 0 0 0 0 0 1.9930 1.6415 -1.2098 O 0 0 0 0 0 0 -1.2594 -0.9438 -1.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 12 22 1 0 0 0 12 34 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 35 1 0 0 0 32 33 1 0 0 0 36 24 1 0 0 0 M END $$$$ Molecule-126-Modafinil Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 34 35 0 0 0 0 0 0 0 0999 V2000 -0.0701 -3.9050 -0.5839 C 0 0 0 0 0 0 -0.1207 -4.9032 -0.7993 H 0 0 0 0 0 0 4.0586 1.9548 -0.5135 C 0 0 0 0 0 0 4.9883 2.3317 -0.7116 H 0 0 0 0 0 0 -0.0337 -3.4745 0.7528 C 0 0 0 0 0 0 -0.0560 -4.1608 1.5108 H 0 0 0 0 0 0 -0.0366 -2.9612 -1.6238 C 0 0 0 0 0 0 -0.0605 -3.2746 -2.5974 H 0 0 0 0 0 0 3.7011 1.6174 0.8025 C 0 0 0 0 0 0 4.3720 1.7489 1.5633 H 0 0 0 0 0 0 3.1346 1.7740 -1.5562 C 0 0 0 0 0 0 3.3930 2.0215 -2.5144 H 0 0 0 0 0 0 0.0337 -2.1004 1.0478 C 0 0 0 0 0 0 0.0617 -1.8170 2.0305 H 0 0 0 0 0 0 0.0275 -1.5874 -1.3262 C 0 0 0 0 0 0 0.0405 -0.9279 -2.1049 H 0 0 0 0 0 0 2.4210 1.0980 1.0726 C 0 0 0 0 0 0 2.1906 0.8572 2.0398 H 0 0 0 0 0 0 1.8551 1.2551 -1.2829 C 0 0 0 0 0 0 1.2069 1.1432 -2.0634 H 0 0 0 0 0 0 0.0634 -1.1280 0.0155 C 0 0 0 0 0 0 1.4706 0.9035 0.0370 C 0 0 0 0 0 0 -3.8849 1.1981 0.0589 C 0 0 0 0 0 0 0.1194 0.3315 0.3555 C 0 0 0 0 0 0 -0.0369 0.4398 1.4339 H 0 0 0 0 0 0 -2.6464 0.5463 0.5026 C 0 0 0 0 0 0 -2.5071 0.6647 1.5800 H 0 0 0 0 0 0 -2.7187 -0.5190 0.2793 H 0 0 0 0 0 0 -4.6553 1.9047 0.8972 N 0 0 0 0 0 0 -4.3981 2.0129 1.8257 H 0 0 0 0 0 0 -5.4700 2.3134 0.5672 H 0 0 0 0 0 0 -4.2571 1.0974 -1.1305 O 0 0 0 0 0 0 -1.1259 2.5524 0.5290 O 0 0 0 0 0 0 -1.2538 1.2648 -0.4051 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 7 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 21 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 21 24 1 0 0 0 22 24 1 0 0 0 23 26 1 0 0 0 23 29 1 0 0 0 23 32 2 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 34 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 33 34 2 0 0 0 M END $$$$ Molecule-127-Nabumetone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 34 0 0 0 0 0 0 0 0999 V2000 0.9914 0.2582 0.0974 C 0 0 0 0 0 0 1.5387 -1.0406 0.2928 C 0 0 0 0 0 0 0.6845 -2.1062 0.6498 C 0 0 0 0 0 0 1.0589 -3.0476 0.7965 H 0 0 0 0 0 0 1.8467 1.3247 -0.2585 C 0 0 0 0 0 0 1.4735 2.2669 -0.4029 H 0 0 0 0 0 0 -0.3972 0.4605 0.2619 C 0 0 0 0 0 0 -0.7903 1.3963 0.1264 H 0 0 0 0 0 0 2.9273 -1.2428 0.1262 C 0 0 0 0 0 0 3.3331 -2.1724 0.2636 H 0 0 0 0 0 0 -0.6956 -1.8902 0.8079 C 0 0 0 0 0 0 -1.2908 -2.6821 1.0639 H 0 0 0 0 0 0 3.2264 1.1070 -0.4209 C 0 0 0 0 0 0 3.8258 1.8923 -0.6790 H 0 0 0 0 0 0 -1.2559 -0.6073 0.6129 C 0 0 0 0 0 0 3.7771 -0.1786 -0.2303 C 0 0 0 0 0 0 -4.8672 0.0578 -0.4653 C 0 0 0 0 0 0 -5.4767 1.2103 0.1689 C 0 0 0 0 0 0 -6.5666 1.1716 0.1011 H 0 0 0 0 0 0 -5.2045 1.2474 1.2241 H 0 0 0 0 0 0 -5.1377 2.1256 -0.3188 H 0 0 0 0 0 0 -2.7188 -0.3745 0.7724 C 0 0 0 0 0 0 -2.8600 0.4677 1.4550 H 0 0 0 0 0 0 -3.1960 -1.2442 1.2350 H 0 0 0 0 0 0 -3.4230 -0.0907 -0.5845 C 0 0 0 0 0 0 -3.0161 0.8182 -1.0349 H 0 0 0 0 0 0 -3.1959 -0.9159 -1.2681 H 0 0 0 0 0 0 6.1771 0.4117 -0.7222 C 0 0 0 0 0 0 6.0089 0.8422 -1.7108 H 0 0 0 0 0 0 6.2721 1.2105 0.0151 H 0 0 0 0 0 0 7.1050 -0.1602 -0.7417 H 0 0 0 0 0 0 -5.5941 -0.8052 -0.9400 O 0 0 0 0 0 0 5.1017 -0.4658 -0.3710 O 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 7 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 15 22 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 32 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 33 1 0 0 0 M END $$$$ Molecule-128-Omeprazole Cerius2 10300711153D 1 1.00000 42 44 0 0 0 0 0 0 0 0999 V2000 -5.7850 -3.1945 -0.4963 C 0 0 0 0 0 0 -4.5566 -2.6601 -1.0007 O 0 0 0 0 0 0 -3.6716 -1.8294 -0.3797 C 0 0 0 0 0 0 -3.8445 -1.3384 0.9428 C 0 0 0 0 0 0 -2.8875 -0.4803 1.5269 C 0 0 0 0 0 0 -1.7633 -0.1251 0.7700 C 0 0 0 0 0 0 -0.7276 0.6589 1.0841 N 0 5 0 0 0 0 0.0800 0.6642 -0.0083 C 0 0 0 0 0 0 -0.4368 -0.1023 -0.9959 N 0 0 0 0 0 0 -1.5850 -0.5991 -0.5219 C 0 0 0 0 0 0 -2.5262 -1.4529 -1.1181 C 0 0 0 0 0 0 1.5888 1.5599 -0.0941 S 0 0 0 0 0 0 1.8224 1.6122 -1.6821 O 0 0 0 0 0 0 2.7259 0.1661 0.1884 C 0 0 0 0 0 0 4.1774 0.5205 0.2298 C 0 0 0 0 0 0 4.5063 1.8326 0.1602 N 0 0 0 0 0 0 5.7694 2.3008 0.1866 C 0 0 0 0 0 0 6.8642 1.4172 0.2946 C 0 0 0 0 0 0 8.2291 2.0044 0.3150 C 0 0 0 0 0 0 6.5877 0.0189 0.3783 C 0 0 0 0 0 0 7.5393 -0.9654 0.4835 O 0 0 0 0 0 0 8.9685 -1.0193 0.5357 C 0 0 0 0 0 0 5.2303 -0.4360 0.3522 C 0 0 0 0 0 0 4.8851 -1.8875 0.4483 C 0 0 0 0 0 0 -6.2365 -3.8225 -1.2644 H 0 0 0 0 0 0 -5.5986 -3.8025 0.3905 H 0 0 0 0 0 0 -6.4772 -2.3877 -0.2498 H 0 0 0 0 0 0 -4.6660 -1.6015 1.4878 H 0 0 0 0 0 0 -2.9997 -0.1211 2.4756 H 0 0 0 0 0 0 -2.3790 -1.7924 -2.0696 H 0 0 0 0 0 0 2.4605 -0.2808 1.1482 H 0 0 0 0 0 0 2.5568 -0.5765 -0.5941 H 0 0 0 0 0 0 5.9021 3.3126 0.1249 H 0 0 0 0 0 0 8.7284 1.7533 1.2500 H 0 0 0 0 0 0 8.8074 1.6327 -0.5299 H 0 0 0 0 0 0 8.2222 3.0942 0.2407 H 0 0 0 0 0 0 9.2628 -2.0653 0.6217 H 0 0 0 0 0 0 9.4097 -0.6196 -0.3769 H 0 0 0 0 0 0 9.3496 -0.4901 1.4085 H 0 0 0 0 0 0 5.7499 -2.5387 0.5697 H 0 0 0 0 0 0 4.2337 -2.0575 1.3071 H 0 0 0 0 0 0 4.3680 -2.2050 -0.4585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 6 1 0 0 0 10 11 2 0 0 0 11 3 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 15 2 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M CHG 1 7 -1 M END $$$$ Molecule-129-Oxamniquine Cerius2 10300711153D 1 1.00000 41 42 0 0 0 0 0 0 0 0999 V2000 3.1863 -7.3235 0.7311 C 0 0 0 0 0 0 3.0851 -8.7128 0.3988 C 0 0 0 0 0 0 4.2610 -9.4263 0.0530 C 0 0 0 0 0 0 4.4724 -6.7229 0.7224 C 0 0 0 0 0 0 5.6301 -7.4455 0.3876 C 0 0 0 0 0 0 5.5272 -8.8079 0.0297 C 0 0 0 0 0 0 6.7473 -9.5785 -0.3377 C 0 0 0 0 0 0 7.9145 -8.6643 -0.7978 C 0 0 0 0 0 0 8.0917 -7.4509 0.1624 C 0 0 0 0 0 0 6.8305 -6.8153 0.4203 N 0 0 0 0 0 0 9.1004 -6.4093 -0.3919 C 0 0 0 0 0 0 9.3339 -5.3350 0.6067 N 0 0 0 0 0 0 10.0931 -4.1243 0.1984 C 0 0 0 0 0 0 11.5334 -4.4371 -0.2825 C 0 0 0 0 0 0 9.3068 -3.2464 -0.8089 C 0 0 0 0 0 0 2.1175 -6.5363 1.0642 N 0 3 0 0 0 0 1.7951 -9.4667 0.4150 C 0 0 0 0 0 0 1.1806 -9.4020 1.6987 O 0 0 0 0 0 0 1.0025 -6.7235 0.6557 O 0 0 0 0 0 0 2.2241 -5.5813 1.7887 O 0 5 0 0 0 0 4.2039 -10.4202 -0.1879 H 0 0 0 0 0 0 4.5764 -5.7322 0.9614 H 0 0 0 0 0 0 7.0605 -10.1617 0.5322 H 0 0 0 0 0 0 6.5230 -10.2765 -1.1493 H 0 0 0 0 0 0 7.6940 -8.3002 -1.8061 H 0 0 0 0 0 0 8.8387 -9.2465 -0.8428 H 0 0 0 0 0 0 6.8493 -5.8775 0.6742 H 0 0 0 0 0 0 10.0479 -6.9072 -0.6116 H 0 0 0 0 0 0 8.7026 -5.9932 -1.3201 H 0 0 0 0 0 0 9.8340 -5.7581 1.3927 H 0 0 0 0 0 0 10.1887 -3.5315 1.1132 H 0 0 0 0 0 0 12.0466 -5.0594 0.4532 H 0 0 0 0 0 0 11.5188 -4.9631 -1.2385 H 0 0 0 0 0 0 12.0997 -3.5116 -0.4054 H 0 0 0 0 0 0 8.2868 -3.0893 -0.4521 H 0 0 0 0 0 0 9.7883 -2.2719 -0.9143 H 0 0 0 0 0 0 9.2661 -3.7164 -1.7925 H 0 0 0 0 0 0 1.1157 -9.0642 -0.3394 H 0 0 0 0 0 0 1.9289 -10.5267 0.1858 H 0 0 0 0 0 0 0.8558 -8.4807 1.7580 H 0 0 0 0 0 0 8.4765 -7.8217 1.1182 H 0 0 0 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 6 2 0 0 0 3 21 1 0 0 0 4 1 1 0 0 0 4 22 1 0 0 0 5 4 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 11 1 0 0 0 10 9 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 19 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 41 9 1 0 0 0 M CHG 2 16 1 20 -1 M END $$$$ Molecule-130-Pramipexole Cerius2 10300711153D 1 1.00000 31 32 0 0 0 0 0 0 0 0999 V2000 5.6237 -11.4549 0.5735 C 0 0 0 0 0 0 7.0194 -11.1607 -0.0473 C 0 0 0 0 0 0 7.5810 -9.7994 0.4739 C 0 0 0 0 0 0 4.6018 -10.3192 0.2812 C 0 0 0 0 0 0 5.1895 -8.9704 0.4241 C 0 0 0 0 0 0 6.5608 -8.7287 0.5200 C 0 0 0 0 0 0 6.9451 -7.0491 0.7033 S 0 0 0 0 0 0 5.2389 -6.7605 0.5922 C 0 0 0 0 0 0 4.4646 -7.8450 0.4548 N 0 0 0 0 0 0 4.7150 -5.5298 0.6407 N 0 0 0 0 0 0 7.9140 -12.3047 0.2628 N 0 0 0 0 0 0 9.1966 -12.3647 -0.4748 C 0 0 0 0 0 0 9.9281 -13.6827 -0.1286 C 0 0 0 0 0 0 11.2789 -13.8313 -0.8640 C 0 0 0 0 0 0 5.2333 -12.3968 0.1777 H 0 0 0 0 0 0 5.7304 -11.5681 1.6570 H 0 0 0 0 0 0 6.8871 -11.0972 -1.1337 H 0 0 0 0 0 0 7.9847 -9.9243 1.4813 H 0 0 0 0 0 0 8.3931 -9.4779 -0.1820 H 0 0 0 0 0 0 4.2221 -10.4185 -0.7385 H 0 0 0 0 0 0 3.7582 -10.4177 0.9688 H 0 0 0 0 0 0 9.0076 -12.3283 -1.5514 H 0 0 0 0 0 0 9.8291 -11.5179 -0.1970 H 0 0 0 0 0 0 10.1091 -13.7209 0.9491 H 0 0 0 0 0 0 9.2880 -14.5282 -0.3953 H 0 0 0 0 0 0 11.7492 -14.7759 -0.5842 H 0 0 0 0 0 0 11.1272 -13.8252 -1.9453 H 0 0 0 0 0 0 11.9518 -13.0147 -0.5946 H 0 0 0 0 0 0 5.2923 -4.7576 0.7412 H 0 0 0 0 0 0 3.7548 -5.4145 0.5746 H 0 0 0 0 0 0 8.1275 -12.2783 1.2630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 17 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 3 19 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 4 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 5 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 M END $$$$ Molecule-131-Quinidine Cerius2 10300711153D 1 1.00000 48 51 0 0 0 0 0 0 0 0999 V2000 -5.6967 1.6184 -0.3193 C 0 0 0 0 0 0 -4.5455 0.8258 -0.6300 O 0 0 0 0 0 0 -3.2279 1.1165 -0.4334 C 0 0 0 0 0 0 -2.7706 2.3196 0.1412 C 0 0 0 0 0 0 -1.3956 2.5475 0.3039 C 0 0 0 0 0 0 -0.4672 1.5713 -0.1028 C 0 0 0 0 0 0 0.8505 1.8363 0.0688 N 0 0 0 0 0 0 1.8196 0.9673 -0.2877 C 0 0 0 0 0 0 1.4706 -0.2665 -0.8550 C 0 0 0 0 0 0 0.1090 -0.6152 -1.0638 C 0 0 0 0 0 0 -0.1668 -1.9790 -1.6454 C 0 0 0 0 0 0 -0.4974 -3.0561 -0.5501 C 0 0 0 0 0 0 -0.2467 -4.5443 -1.0034 C 0 0 0 0 0 0 -1.3613 -5.4731 -0.4152 C 0 0 0 0 0 0 -2.7028 -5.0248 -1.0800 C 0 0 0 0 0 0 -2.9608 -3.5218 -0.7336 C 0 0 0 0 0 0 -1.8531 -2.9521 0.1244 N 0 0 0 0 0 0 -1.8150 -3.7396 1.4154 C 0 0 0 0 0 0 -1.5082 -5.2648 1.1386 C 0 0 0 0 0 0 -0.4290 -5.8870 1.9135 C 0 0 0 0 0 0 0.7683 -5.3482 2.1798 C 0 0 0 0 0 0 -0.8903 0.3365 -0.6806 C 0 0 0 0 0 0 -2.2869 0.1484 -0.8365 C 0 0 0 0 0 0 -6.5911 1.0693 -0.6140 H 0 0 0 0 0 0 -5.7437 1.8170 0.7527 H 0 0 0 0 0 0 -5.6676 2.5620 -0.8668 H 0 0 0 0 0 0 -3.4332 3.0358 0.4420 H 0 0 0 0 0 0 -1.0742 3.4261 0.7187 H 0 0 0 0 0 0 2.7998 1.2141 -0.1382 H 0 0 0 0 0 0 2.2270 -0.9084 -1.1054 H 0 0 0 0 0 0 0.7470 -2.3301 -2.1372 H 0 0 0 0 0 0 -0.2499 -4.6257 -2.0939 H 0 0 0 0 0 0 0.7364 -4.8866 -0.6707 H 0 0 0 0 0 0 -1.1587 -6.5210 -0.6584 H 0 0 0 0 0 0 -2.6509 -5.1613 -2.1643 H 0 0 0 0 0 0 -3.5287 -5.6439 -0.7179 H 0 0 0 0 0 0 -3.0709 -2.9574 -1.6581 H 0 0 0 0 0 0 -3.9172 -3.4212 -0.2115 H 0 0 0 0 0 0 -1.0868 -3.2915 2.0954 H 0 0 0 0 0 0 -2.7773 -3.6409 1.9283 H 0 0 0 0 0 0 -2.4096 -5.8127 1.4408 H 0 0 0 0 0 0 -0.5855 -6.8103 2.2539 H 0 0 0 0 0 0 1.0147 -4.4431 1.8666 H 0 0 0 0 0 0 1.4388 -5.8587 2.7045 H 0 0 0 0 0 0 -2.6512 -0.7004 -1.2543 H 0 0 0 0 0 0 -1.0937 -1.9116 -2.7279 O 0 0 0 0 0 0 0.2586 -2.8587 0.2191 H 0 0 0 0 0 0 -1.1632 -2.8265 -3.0730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 12 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 14 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 6 1 0 0 0 22 23 2 0 0 0 23 3 1 0 0 0 23 45 1 0 0 0 46 11 1 0 0 0 46 48 1 0 0 0 47 12 1 0 0 0 M END $$$$ Molecule-132-Riboflavin Cerius2 10300711153D 1 1.00000 47 49 0 0 0 0 0 0 0 0999 V2000 6.9675 -7.9128 0.0901 C 0 0 0 0 0 0 6.8089 -8.9940 1.0008 C 0 0 0 0 0 0 7.9293 -9.4295 1.7405 C 0 0 0 0 0 0 8.2416 -7.3082 -0.0468 C 0 0 0 0 0 0 9.3837 -7.7254 0.6899 C 0 0 0 0 0 0 9.1813 -8.8108 1.5878 C 0 0 0 0 0 0 10.2127 -9.2751 2.3263 N 0 0 0 0 0 0 10.6527 -7.1567 0.5911 N 0 0 0 0 0 0 11.6880 -7.6604 1.3605 C 0 0 0 0 0 0 11.4515 -8.7434 2.2466 C 0 0 0 0 0 0 12.5238 -9.2270 3.0227 C 0 0 0 0 0 0 13.7498 -8.6661 2.9159 N 0 0 0 0 0 0 13.9753 -7.6360 2.0733 C 0 0 0 0 0 0 12.9555 -7.1537 1.3222 N 0 0 0 0 0 0 15.1187 -7.1395 1.9968 O 0 0 0 0 0 0 12.3907 -10.1745 3.8278 O 0 0 0 0 0 0 10.9151 -6.0278 -0.3036 C 0 0 0 0 0 0 10.4183 -4.6744 0.2934 C 0 0 0 0 0 0 10.4921 -3.4583 -0.6809 C 0 0 0 0 0 0 9.5324 -3.5408 -1.9080 C 0 0 0 0 0 0 9.4885 -2.2298 -2.7359 C 0 0 0 0 0 0 8.9497 -1.1520 -1.9688 O 0 0 0 0 0 0 8.2010 -3.8672 -1.4998 O 0 0 0 0 0 0 5.8259 -7.4039 -0.7217 C 0 0 0 0 0 0 5.5013 -9.6782 1.1960 C 0 0 0 0 0 0 11.8372 -3.2869 -1.1366 O 0 0 0 0 0 0 11.2021 -4.3630 1.4490 O 0 0 0 0 0 0 7.8404 -10.2069 2.4016 H 0 0 0 0 0 0 8.3242 -6.5390 -0.7079 H 0 0 0 0 0 0 11.9765 -5.9108 -0.5366 H 0 0 0 0 0 0 10.4630 -6.2216 -1.2764 H 0 0 0 0 0 0 10.4920 -1.9628 -3.0759 H 0 0 0 0 0 0 8.8580 -2.3795 -3.6156 H 0 0 0 0 0 0 6.1044 -6.5669 -1.3656 H 0 0 0 0 0 0 5.4433 -8.1994 -1.3629 H 0 0 0 0 0 0 5.0255 -7.0607 -0.0642 H 0 0 0 0 0 0 5.5553 -10.4861 1.9288 H 0 0 0 0 0 0 4.7565 -8.9628 1.5479 H 0 0 0 0 0 0 5.1643 -10.1100 0.2525 H 0 0 0 0 0 0 9.3866 -4.7785 0.6362 H 0 0 0 0 0 0 10.2247 -2.5678 -0.1037 H 0 0 0 0 0 0 9.8784 -4.3372 -2.5706 H 0 0 0 0 0 0 14.4784 -9.0087 3.4533 H 0 0 0 0 0 0 8.9612 -0.3736 -2.5673 H 0 0 0 0 0 0 7.8520 -3.0325 -1.1131 H 0 0 0 0 0 0 12.3712 -3.2511 -0.3116 H 0 0 0 0 0 0 11.1233 -5.1499 2.0297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 6 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 5 4 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 10 2 0 0 0 8 17 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 27 1 6 0 0 19 20 1 0 0 0 19 26 1 6 0 0 20 21 1 0 0 0 20 23 1 1 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 40 18 1 0 0 0 41 19 1 0 0 0 42 20 1 0 0 0 M END $$$$ Molecule-133-Terbinafine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 47 48 0 0 0 0 0 0 0 0999 V2000 3.0702 -0.4722 -0.6213 C 0 0 0 0 0 0 4.1337 -0.1208 -0.2037 C 0 0 0 0 0 0 -4.6780 1.2043 0.7591 C 0 0 0 0 0 0 -3.8110 0.0640 0.7345 C 0 0 0 0 0 0 -4.1451 2.5034 0.6220 C 0 0 0 0 0 0 -4.7537 3.3267 0.6371 H 0 0 0 0 0 0 -6.0741 1.0463 0.9236 C 0 0 0 0 0 0 -6.6972 1.8587 0.9377 H 0 0 0 0 0 0 -4.4137 -1.2126 0.8983 C 0 0 0 0 0 0 -3.8611 -2.0670 0.9044 H 0 0 0 0 0 0 -6.6329 -0.2317 1.0730 C 0 0 0 0 0 0 -7.6430 -0.3400 1.1912 H 0 0 0 0 0 0 -5.8021 -1.3603 1.0624 C 0 0 0 0 0 0 -6.2091 -2.2921 1.1754 H 0 0 0 0 0 0 -2.7667 2.6894 0.4675 C 0 0 0 0 0 0 -2.3850 3.6341 0.3762 H 0 0 0 0 0 0 -1.9109 1.5802 0.4382 C 0 0 0 0 0 0 -0.9094 1.7565 0.3297 H 0 0 0 0 0 0 -2.4026 0.2553 0.5526 C 0 0 0 0 0 0 1.9383 -0.8451 -1.0609 C 0 0 0 0 0 0 1.8010 -1.8188 -1.2016 H 0 0 0 0 0 0 0.9470 0.0216 -1.3275 C 0 0 0 0 0 0 1.0881 0.9992 -1.1875 H 0 0 0 0 0 0 6.4878 -0.2933 -0.6288 C 0 0 0 0 0 0 6.4620 -1.3866 -0.6384 H 0 0 0 0 0 0 6.3831 0.0589 -1.6588 H 0 0 0 0 0 0 7.4708 0.0162 -0.2663 H 0 0 0 0 0 0 5.5287 -0.2393 1.7419 C 0 0 0 0 0 0 5.4852 -1.3316 1.7738 H 0 0 0 0 0 0 6.4925 0.0705 2.1523 H 0 0 0 0 0 0 4.7438 0.1520 2.3952 H 0 0 0 0 0 0 5.4158 1.8485 0.2688 C 0 0 0 0 0 0 6.3770 2.2008 0.6498 H 0 0 0 0 0 0 5.2927 2.2388 -0.7454 H 0 0 0 0 0 0 4.6286 2.2761 0.8961 H 0 0 0 0 0 0 5.3622 0.2887 0.2825 C 0 0 0 0 0 0 -1.3882 -0.8516 0.4817 C 0 0 0 0 0 0 -0.4614 -0.5204 0.9578 H 0 0 0 0 0 0 -1.6887 -1.6929 1.1053 H 0 0 0 0 0 0 -0.3503 -0.4090 -1.8220 C 0 0 0 0 0 0 -0.9837 0.4605 -2.0184 H 0 0 0 0 0 0 -0.1716 -0.8881 -2.7896 H 0 0 0 0 0 0 -2.1512 -2.1219 -1.5610 C 0 0 0 0 0 0 -2.9878 -1.4686 -1.8181 H 0 0 0 0 0 0 -1.7897 -2.5985 -2.4743 H 0 0 0 0 0 0 -2.5071 -2.9210 -0.9096 H 0 0 0 0 0 0 -1.0583 -1.3551 -0.8972 N 0 0 0 0 0 0 1 2 3 0 0 0 1 20 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 3 7 1 0 0 0 4 9 1 0 0 0 4 19 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 47 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 47 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 43 47 1 0 0 0 M END $$$$ Molecule-134-Ticlopidine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 31 33 0 0 0 0 0 0 0 0999 V2000 4.1411 1.1636 -0.2191 C 0 0 0 0 0 0 4.7441 1.9423 -0.4952 H 0 0 0 0 0 0 4.5142 0.3324 0.8491 C 0 0 0 0 0 0 5.3883 0.5056 1.3512 H 0 0 0 0 0 0 2.9385 0.9254 -0.9078 C 0 0 0 0 0 0 2.6889 1.5476 -1.6806 H 0 0 0 0 0 0 -4.0360 -1.2887 -0.2541 C 0 0 0 0 0 0 -4.2227 -2.0334 -0.9287 H 0 0 0 0 0 0 3.6856 -0.7379 1.2264 C 0 0 0 0 0 0 3.9707 -1.3365 2.0056 H 0 0 0 0 0 0 2.0868 -0.1462 -0.5410 C 0 0 0 0 0 0 -2.8234 -0.6207 -0.1394 C 0 0 0 0 0 0 2.4782 -0.9844 0.5398 C 0 0 0 0 0 0 -4.9678 -0.8241 0.6650 C 0 0 0 0 0 0 -5.9168 -1.1951 0.7321 H 0 0 0 0 0 0 -2.8709 0.3569 0.8545 C 0 0 0 0 0 0 -1.7239 1.2358 1.1595 C 0 0 0 0 0 0 -1.2824 0.9032 2.1018 H 0 0 0 0 0 0 -2.0748 2.2626 1.2875 H 0 0 0 0 0 0 0.8134 -0.3658 -1.2873 C 0 0 0 0 0 0 0.7274 0.3037 -2.1492 H 0 0 0 0 0 0 0.8559 -1.3819 -1.6904 H 0 0 0 0 0 0 -1.6177 -0.8709 -0.9605 C 0 0 0 0 0 0 -1.4389 -1.9492 -0.9800 H 0 0 0 0 0 0 -1.8219 -0.5344 -1.9810 H 0 0 0 0 0 0 -0.6463 1.2075 0.0416 C 0 0 0 0 0 0 -0.9789 1.8186 -0.8039 H 0 0 0 0 0 0 0.2636 1.6604 0.4433 H 0 0 0 0 0 0 -0.3921 -0.1975 -0.4150 N 0 0 0 0 0 0 -4.3875 0.4419 1.6988 S 0 0 0 0 0 0 1.5466 -2.3067 1.0580 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 14 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 11 13 2 0 0 0 11 20 1 0 0 0 12 16 2 0 0 0 12 23 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 M END $$$$ Molecule-135-Trimeprazine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 43 45 0 0 0 0 0 0 0 0999 V2000 0.9857 4.1093 -1.2005 C 0 0 0 0 0 0 0.6659 4.8683 -1.8068 H 0 0 0 0 0 0 3.0108 -2.4895 -1.6799 C 0 0 0 0 0 0 3.1421 -3.2130 -2.3907 H 0 0 0 0 0 0 1.7429 4.3994 -0.0536 C 0 0 0 0 0 0 1.9684 5.3694 0.1787 H 0 0 0 0 0 0 3.8511 -2.4510 -0.5554 C 0 0 0 0 0 0 4.5899 -3.1492 -0.4446 H 0 0 0 0 0 0 0.6718 2.7753 -1.5166 C 0 0 0 0 0 0 0.1392 2.5876 -2.3683 H 0 0 0 0 0 0 1.9916 -1.5319 -1.8298 C 0 0 0 0 0 0 1.4075 -1.5735 -2.6658 H 0 0 0 0 0 0 2.1979 3.3551 0.7691 C 0 0 0 0 0 0 2.7585 3.5774 1.5956 H 0 0 0 0 0 0 3.6801 -1.4480 0.4134 C 0 0 0 0 0 0 4.3039 -1.4242 1.2240 H 0 0 0 0 0 0 1.0941 1.7081 -0.6855 C 0 0 0 0 0 0 1.7835 -0.5266 -0.8530 C 0 0 0 0 0 0 1.8890 2.0167 0.4516 C 0 0 0 0 0 0 2.6623 -0.4840 0.2639 C 0 0 0 0 0 0 -0.8348 -2.2972 -0.0917 C 0 0 0 0 0 0 -1.5469 -2.8957 0.4800 H 0 0 0 0 0 0 -0.7195 -2.7625 -1.0723 H 0 0 0 0 0 0 0.1226 -2.3261 0.4292 H 0 0 0 0 0 0 -1.3546 -0.8388 -0.2359 C 0 0 0 0 0 0 -2.3754 -0.9253 -0.6181 H 0 0 0 0 0 0 -0.5880 0.0104 -1.3072 C 0 0 0 0 0 0 -0.6004 -0.5184 -2.2624 H 0 0 0 0 0 0 -1.2145 0.8913 -1.4746 H 0 0 0 0 0 0 -1.4282 -0.1101 1.1440 C 0 0 0 0 0 0 -0.3996 -0.0023 1.4942 H 0 0 0 0 0 0 -1.8223 0.9018 1.0057 H 0 0 0 0 0 0 -3.7116 -0.7716 1.9742 C 0 0 0 0 0 0 -3.9838 -1.2092 1.0144 H 0 0 0 0 0 0 -4.2330 -1.3491 2.7407 H 0 0 0 0 0 0 -4.0770 0.2578 2.0062 H 0 0 0 0 0 0 -1.8633 -0.4294 3.5806 C 0 0 0 0 0 0 -2.0778 0.6273 3.7591 H 0 0 0 0 0 0 -2.4105 -1.0273 4.3124 H 0 0 0 0 0 0 -0.8000 -0.6056 3.7563 H 0 0 0 0 0 0 0.7795 0.4015 -0.9661 N 0 0 0 0 0 0 -2.2345 -0.8267 2.1897 N 0 0 0 0 0 0 2.5098 0.7544 1.4834 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 19 2 0 0 0 17 41 1 0 0 0 18 20 2 0 0 0 18 41 1 0 0 0 19 43 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 41 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 42 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 42 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 37 42 1 0 0 0 M END $$$$ Molecule-136-Trimipramine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 48 50 0 0 0 0 0 0 0 0999 V2000 4.6696 -0.6419 -0.2354 C 0 0 0 0 0 0 5.6283 -0.8889 -0.4911 H 0 0 0 0 0 0 -0.4381 4.2770 1.3614 C 0 0 0 0 0 0 -0.7179 5.2516 1.4931 H 0 0 0 0 0 0 4.1206 -1.1103 0.9637 C 0 0 0 0 0 0 4.6809 -1.6920 1.5914 H 0 0 0 0 0 0 -0.2987 3.4309 2.4720 C 0 0 0 0 0 0 -0.4722 3.7897 3.4138 H 0 0 0 0 0 0 3.9037 0.1784 -1.0768 C 0 0 0 0 0 0 4.3410 0.5223 -1.9369 H 0 0 0 0 0 0 -0.1888 3.7845 0.0696 C 0 0 0 0 0 0 -0.2912 4.4207 -0.7250 H 0 0 0 0 0 0 2.8010 -0.7738 1.3014 C 0 0 0 0 0 0 2.4406 -1.1084 2.1979 H 0 0 0 0 0 0 0.0846 2.0918 2.2875 C 0 0 0 0 0 0 0.2004 1.4990 3.1119 H 0 0 0 0 0 0 2.5686 0.5361 -0.7527 C 0 0 0 0 0 0 0.1958 2.4364 -0.1291 C 0 0 0 0 0 0 1.9838 0.0143 0.4467 C 0 0 0 0 0 0 0.3217 1.5709 0.9919 C 0 0 0 0 0 0 -2.4726 0.0414 0.3409 C 0 0 0 0 0 0 -2.6194 0.5044 1.3186 H 0 0 0 0 0 0 -2.1290 0.7998 -0.3575 H 0 0 0 0 0 0 -3.4432 -0.3168 -0.0070 H 0 0 0 0 0 0 1.9142 1.4726 -1.7203 C 0 0 0 0 0 0 1.9535 1.0154 -2.7140 H 0 0 0 0 0 0 2.5231 2.3818 -1.7576 H 0 0 0 0 0 0 0.4509 1.9233 -1.4986 C 0 0 0 0 0 0 0.2221 2.6850 -2.2503 H 0 0 0 0 0 0 -0.2204 1.0954 -1.7061 H 0 0 0 0 0 0 -1.4661 -1.1395 0.4412 C 0 0 0 0 0 0 -1.9942 -1.9171 1.0028 H 0 0 0 0 0 0 -0.1958 -0.8172 1.2963 C 0 0 0 0 0 0 -0.5213 -0.6186 2.3208 H 0 0 0 0 0 0 0.3474 -1.7645 1.3622 H 0 0 0 0 0 0 -1.0942 -1.7768 -0.9370 C 0 0 0 0 0 0 -0.3589 -1.1274 -1.4103 H 0 0 0 0 0 0 -0.5859 -2.7317 -0.7671 H 0 0 0 0 0 0 -1.8488 -2.0902 -3.2974 C 0 0 0 0 0 0 -2.7262 -2.1635 -3.9437 H 0 0 0 0 0 0 -1.3017 -1.1955 -3.6017 H 0 0 0 0 0 0 -1.2142 -2.9639 -3.4663 H 0 0 0 0 0 0 -3.1617 -3.1070 -1.4644 C 0 0 0 0 0 0 -4.0247 -3.1568 -2.1318 H 0 0 0 0 0 0 -2.6412 -4.0674 -1.4959 H 0 0 0 0 0 0 -3.5498 -2.9545 -0.4575 H 0 0 0 0 0 0 0.6958 0.2630 0.8538 N 0 0 0 0 0 0 -2.2557 -1.9888 -1.8647 N 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 19 2 0 0 0 17 25 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 19 47 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 47 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 48 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 39 48 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 43 48 1 0 0 0 M END $$$$ Molecule-137-Vitamin_A Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 51 51 0 0 0 0 0 0 0 0999 V2000 2.9488 2.0746 -0.0700 C 0 0 0 0 0 0 3.3850 2.8193 -0.6180 H 0 0 0 0 0 0 3.7190 1.4636 0.9405 C 0 0 0 0 0 0 3.2222 0.8355 1.5750 H 0 0 0 0 0 0 -0.6389 0.9229 -0.0378 C 0 0 0 0 0 0 -0.9736 1.8457 -0.3193 H 0 0 0 0 0 0 -1.6296 -0.0321 0.2813 C 0 0 0 0 0 0 -1.3022 -0.9837 0.4268 H 0 0 0 0 0 0 1.5916 1.8282 -0.3640 C 0 0 0 0 0 0 1.1486 2.5797 -0.9030 H 0 0 0 0 0 0 5.6989 0.9805 2.2642 C 0 0 0 0 0 0 5.1106 0.3631 2.8333 H 0 0 0 0 0 0 0.7679 0.7220 -0.0243 C 0 0 0 0 0 0 5.1035 1.6697 1.1770 C 0 0 0 0 0 0 -3.6166 1.4644 0.5702 C 0 0 0 0 0 0 -3.0386 0.1769 0.3328 C 0 0 0 0 0 0 1.3347 -0.6218 0.2865 C 0 0 0 0 0 0 0.8508 -1.3831 -0.3274 H 0 0 0 0 0 0 2.3959 -0.6987 0.0555 H 0 0 0 0 0 0 1.1789 -0.8594 1.3402 H 0 0 0 0 0 0 5.8910 2.5814 0.2959 C 0 0 0 0 0 0 5.8274 2.2383 -0.7385 H 0 0 0 0 0 0 5.4883 3.5938 0.3612 H 0 0 0 0 0 0 6.9475 2.6372 0.5520 H 0 0 0 0 0 0 -2.9338 2.5515 1.3314 C 0 0 0 0 0 0 -2.0526 2.1978 1.8667 H 0 0 0 0 0 0 -2.6459 3.3569 0.6537 H 0 0 0 0 0 0 -3.6035 2.9638 2.0889 H 0 0 0 0 0 0 -3.6040 -1.7011 -1.2804 C 0 0 0 0 0 0 -4.2806 -2.5312 -1.4963 H 0 0 0 0 0 0 -3.6860 -0.9761 -2.0921 H 0 0 0 0 0 0 -2.5897 -2.1038 -1.2980 H 0 0 0 0 0 0 -3.7364 -2.1083 1.2343 C 0 0 0 0 0 0 -2.7462 -2.5636 1.1988 H 0 0 0 0 0 0 -3.8622 -1.6531 2.2198 H 0 0 0 0 0 0 -4.4631 -2.9193 1.1397 H 0 0 0 0 0 0 -5.0118 1.7947 0.1505 C 0 0 0 0 0 0 -4.9934 2.6796 -0.4916 H 0 0 0 0 0 0 -5.5960 2.0431 1.0419 H 0 0 0 0 0 0 -5.7522 0.6681 -0.6014 C 0 0 0 0 0 0 -6.8267 0.8720 -0.6061 H 0 0 0 0 0 0 -5.4162 0.6256 -1.6402 H 0 0 0 0 0 0 -5.4754 -0.6709 0.1122 C 0 0 0 0 0 0 -5.8419 -0.5764 1.1406 H 0 0 0 0 0 0 -6.0756 -1.4553 -0.3586 H 0 0 0 0 0 0 -3.9410 -1.0383 0.1041 C 0 0 0 0 0 0 7.1176 1.0665 2.6666 C 0 0 0 0 0 0 7.7551 0.7202 1.8504 H 0 0 0 0 0 0 7.3698 2.0996 2.9153 H 0 0 0 0 0 0 7.3650 0.2529 3.8104 O 0 0 0 0 0 0 8.3190 0.3658 4.0097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 11 47 1 0 0 0 13 17 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 15 37 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 29 46 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 46 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 M END $$$$ Molecule-138-Flecainide Cerius2 10300711153D 1 1.00000 48 49 0 0 0 0 0 0 0 0999 V2000 -4.0669 1.9353 4.9899 F 0 0 0 0 0 0 -4.6110 1.1123 4.0326 C 0 0 0 0 0 0 -5.5354 0.3047 4.6507 F 0 0 0 0 0 0 -5.2782 1.8865 3.1133 F 0 0 0 0 0 0 -3.5240 0.2437 3.3517 C 0 0 0 0 0 0 -2.5277 1.0450 2.6915 O 0 0 0 0 0 0 -1.4296 0.6579 1.9793 C 0 0 0 0 0 0 -0.6325 1.6827 1.4407 C 0 0 0 0 0 0 0.5151 1.3775 0.6890 C 0 0 0 0 0 0 0.8960 0.0417 0.4486 C 0 0 0 0 0 0 2.0434 -0.0807 -0.2859 O 0 0 0 0 0 0 2.8207 -1.2196 -0.6952 C 0 0 0 0 0 0 4.0838 -0.7986 -1.4801 C 0 0 0 0 0 0 4.8005 -1.9137 -1.8421 F 0 0 0 0 0 0 4.8994 -0.0014 -0.7142 F 0 0 0 0 0 0 3.7512 -0.1192 -2.6277 F 0 0 0 0 0 0 0.0877 -1.0044 0.9749 C 0 0 0 0 0 0 -1.0561 -0.6846 1.7485 C 0 0 0 0 0 0 0.3642 -2.3600 0.7358 C 0 0 0 0 0 0 1.0137 -2.9970 1.5934 O 0 0 0 0 0 0 -0.0324 -3.0553 -0.3567 N 0 0 0 0 0 0 -0.7927 -2.5615 -1.4687 C 0 0 0 0 0 0 -2.1839 -3.2418 -1.5670 C 0 0 0 0 0 0 -3.0829 -2.9678 -0.3229 C 0 0 0 0 0 0 -4.5061 -3.5535 -0.5116 C 0 0 0 0 0 0 -5.1426 -3.0708 -1.8394 C 0 0 0 0 0 0 -4.1957 -3.3349 -3.0362 C 0 0 0 0 0 0 -2.8550 -2.7496 -2.7995 N 0 0 0 0 0 0 -3.0410 -0.3765 4.1104 H 0 0 0 0 0 0 -4.0038 -0.4095 2.6187 H 0 0 0 0 0 0 -0.8874 2.6609 1.5972 H 0 0 0 0 0 0 1.0803 2.1435 0.3137 H 0 0 0 0 0 0 2.2194 -1.8630 -1.3385 H 0 0 0 0 0 0 3.1307 -1.7835 0.1875 H 0 0 0 0 0 0 -1.6305 -1.4332 2.1425 H 0 0 0 0 0 0 0.2269 -3.9915 -0.3827 H 0 0 0 0 0 0 -0.9258 -1.4768 -1.4381 H 0 0 0 0 0 0 -0.2252 -2.7883 -2.3747 H 0 0 0 0 0 0 -2.0236 -4.3219 -1.6621 H 0 0 0 0 0 0 -2.6338 -3.4153 0.5673 H 0 0 0 0 0 0 -3.1632 -1.8895 -0.1590 H 0 0 0 0 0 0 -4.4515 -4.6462 -0.5123 H 0 0 0 0 0 0 -5.1397 -3.2508 0.3264 H 0 0 0 0 0 0 -6.0910 -3.5895 -2.0014 H 0 0 0 0 0 0 -5.3498 -1.9989 -1.7740 H 0 0 0 0 0 0 -4.1028 -4.4100 -3.2127 H 0 0 0 0 0 0 -4.6164 -2.8828 -3.9368 H 0 0 0 0 0 0 -2.9841 -1.7405 -2.6902 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 7 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 23 1 0 0 0 28 48 1 0 0 0 M END $$$$ Molecule-139-Aspirin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 21 21 0 0 0 0 0 0 0 0999 V2000 -2.7637 -0.3390 -0.0711 C 0 0 0 0 0 0 -3.7812 -0.4457 -0.0793 H 0 0 0 0 0 0 -1.9566 -1.3574 0.4508 C 0 0 0 0 0 0 -2.3853 -2.2082 0.8240 H 0 0 0 0 0 0 -2.1718 0.8267 -0.5822 C 0 0 0 0 0 0 -2.7954 1.5482 -0.9549 H 0 0 0 0 0 0 -0.5609 -1.2073 0.4603 C 0 0 0 0 0 0 -0.0146 -1.9690 0.8474 H 0 0 0 0 0 0 -0.7622 1.0027 -0.5841 C 0 0 0 0 0 0 0.0570 -0.0398 -0.0502 C 0 0 0 0 0 0 -0.2349 2.2060 -1.1164 C 0 0 0 0 0 0 2.5412 -0.5220 0.3164 C 0 0 0 0 0 0 2.6266 -1.8517 0.9421 C 0 0 0 0 0 0 2.0997 -1.8435 1.8962 H 0 0 0 0 0 0 2.1914 -2.5988 0.2784 H 0 0 0 0 0 0 3.6656 -2.1303 1.1311 H 0 0 0 0 0 0 -1.0243 3.1829 -1.6178 O 0 0 0 0 0 0 -0.6050 3.9936 -1.9728 H 0 0 0 0 0 0 0.9848 2.4771 -1.1737 O 0 0 0 0 0 0 3.6101 0.0889 0.0921 O 0 0 0 0 0 0 1.4126 0.1449 -0.0592 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 21 1 0 0 0 11 17 1 0 0 0 11 19 2 0 0 0 12 13 1 0 0 0 12 20 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 M END $$$$ Molecule-140-Ibutilide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 62 62 0 0 0 0 0 0 0 0999 V2000 -4.4096 -1.0600 0.4369 C 0 0 0 0 0 0 -3.8133 -1.8912 0.4549 H 0 0 0 0 0 0 -4.7268 1.3371 0.6287 C 0 0 0 0 0 0 -4.3644 2.2793 0.7957 H 0 0 0 0 0 0 -5.7825 -1.2217 0.1680 C 0 0 0 0 0 0 -6.1366 -2.1637 -0.0054 H 0 0 0 0 0 0 -6.0992 1.1750 0.3621 C 0 0 0 0 0 0 -6.6988 2.0042 0.3400 H 0 0 0 0 0 0 -3.8575 0.2221 0.6701 C 0 0 0 0 0 0 -6.6483 -0.1041 0.1330 C 0 0 0 0 0 0 8.4763 -4.0225 1.1256 C 0 0 0 0 0 0 8.9621 -4.0067 0.1479 H 0 0 0 0 0 0 9.2433 -4.1440 1.8930 H 0 0 0 0 0 0 7.7993 -4.8778 1.1725 H 0 0 0 0 0 0 2.5454 4.3630 -0.5164 C 0 0 0 0 0 0 3.0840 5.2435 -0.8722 H 0 0 0 0 0 0 1.4920 4.6235 -0.4088 H 0 0 0 0 0 0 2.9406 4.0827 0.4619 H 0 0 0 0 0 0 7.7017 -2.7071 1.3648 C 0 0 0 0 0 0 7.2541 -2.7437 2.3619 H 0 0 0 0 0 0 8.4122 -1.8762 1.3418 H 0 0 0 0 0 0 6.5901 -2.4646 0.3091 C 0 0 0 0 0 0 7.0447 -2.4334 -0.6853 H 0 0 0 0 0 0 5.8858 -3.3011 0.3357 H 0 0 0 0 0 0 5.8142 -1.1419 0.5521 C 0 0 0 0 0 0 5.3602 -1.1732 1.5468 H 0 0 0 0 0 0 6.5194 -0.3061 0.5257 H 0 0 0 0 0 0 4.7021 -0.8981 -0.5036 C 0 0 0 0 0 0 5.1560 -0.8670 -1.4983 H 0 0 0 0 0 0 3.9971 -1.7340 -0.4767 H 0 0 0 0 0 0 3.9273 0.4256 -0.2618 C 0 0 0 0 0 0 3.4618 0.3930 0.7274 H 0 0 0 0 0 0 4.6359 1.2569 -0.2728 H 0 0 0 0 0 0 -0.1309 1.1909 -0.0501 C 0 0 0 0 0 0 0.0918 1.7588 0.8573 H 0 0 0 0 0 0 0.2599 0.1800 0.0826 H 0 0 0 0 0 0 -1.6712 1.1097 -0.2371 C 0 0 0 0 0 0 -2.0681 2.1225 -0.3466 H 0 0 0 0 0 0 -1.8806 0.5634 -1.1617 H 0 0 0 0 0 0 -2.3977 0.3981 0.9402 C 0 0 0 0 0 0 -1.9252 -0.5787 1.0845 H 0 0 0 0 0 0 2.7295 3.1974 -1.5125 C 0 0 0 0 0 0 2.3307 3.4808 -2.4911 H 0 0 0 0 0 0 3.8072 3.0596 -1.6376 H 0 0 0 0 0 0 2.8200 0.6775 -1.3185 C 0 0 0 0 0 0 3.2581 0.7227 -2.3204 H 0 0 0 0 0 0 2.1540 -0.1896 -1.3061 H 0 0 0 0 0 0 0.5885 1.8728 -1.2445 C 0 0 0 0 0 0 0.3744 1.3337 -2.1725 H 0 0 0 0 0 0 0.1593 2.8725 -1.3533 H 0 0 0 0 0 0 -10.6741 -1.0591 -0.0825 C 0 0 0 0 0 0 -11.3072 -1.9423 -0.1676 H 0 0 0 0 0 0 -10.8352 -0.5896 0.8879 H 0 0 0 0 0 0 -10.9273 -0.3539 -0.8740 H 0 0 0 0 0 0 -7.9815 -0.1618 -0.1075 N 0 0 0 0 0 0 -8.4468 0.6815 -0.1997 H 0 0 0 0 0 0 2.0709 1.9434 -1.0159 N 0 0 0 0 0 0 -2.2056 1.1325 2.1525 O 0 0 0 0 0 0 -2.6976 0.6277 2.8356 H 0 0 0 0 0 0 -8.6013 -2.5772 0.9189 O 0 0 0 0 0 0 -8.7414 -2.2253 -1.6581 O 0 0 0 0 0 0 -8.9470 -1.5423 -0.2371 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 40 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 45 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 48 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 40 58 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 57 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 57 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 57 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 51 62 1 0 0 0 55 56 1 0 0 0 55 62 1 0 0 0 58 59 1 0 0 0 60 62 2 0 0 0 61 62 2 0 0 0 M END $$$$ Molecule-141-Methylprednisolone Cerius2 10300711153D 1 1.00000 57 60 0 0 0 0 0 0 0 0999 V2000 -3.2702 0.8352 -0.2495 C 0 0 0 0 0 0 -1.9546 1.5115 -0.7512 C 0 0 0 0 0 0 -0.6392 0.6585 -0.6232 C 0 0 0 0 0 0 0.4186 1.2111 0.3934 C 0 0 0 0 0 0 0.7960 2.7088 0.4022 C 0 0 0 0 0 0 2.1568 2.7606 1.1465 C 0 0 0 0 0 0 2.6028 1.2797 1.4170 C 0 0 0 0 0 0 4.0505 1.0008 1.4874 C 0 0 0 0 0 0 4.3959 -0.1593 1.6852 O 0 0 0 0 0 0 5.1049 1.9993 1.4176 C 0 0 0 0 0 0 5.2327 2.5163 0.0934 O 0 0 0 0 0 0 1.8043 0.4765 0.3122 C 0 0 0 0 0 0 1.5455 -1.0477 0.6022 C 0 0 0 0 0 0 0.4258 -1.6974 -0.2795 C 0 0 0 0 0 0 0.8907 -1.9545 -1.6018 O 0 0 0 0 0 0 -0.9078 -0.8620 -0.2819 C 0 0 0 0 0 0 -2.1630 -1.4243 -1.0722 C 0 0 0 0 0 0 -2.3496 -2.9028 -0.8550 C 0 0 0 0 0 0 -3.5930 -3.4761 -0.5528 C 0 0 0 0 0 0 -4.7197 -2.6692 -0.3602 C 0 0 0 0 0 0 -5.8313 -3.2025 -0.1404 O 0 0 0 0 0 0 -4.6078 -1.2726 -0.3675 C 0 0 0 0 0 0 -3.3691 -0.6275 -0.5932 C 0 0 0 0 0 0 -2.0605 -1.2841 -2.6319 C 0 0 0 0 0 0 2.5517 0.6150 -1.0762 C 0 0 0 0 0 0 2.1107 0.9689 2.7343 O 0 0 0 0 0 0 -3.4591 1.0826 1.2797 C 0 0 0 0 0 0 -1.2078 -0.9061 0.7720 H 0 0 0 0 0 0 -0.0273 1.0355 1.3825 H 0 0 0 0 0 0 -0.1808 0.6978 -1.6120 H 0 0 0 0 0 0 -4.0981 1.3500 -0.7507 H 0 0 0 0 0 0 -2.1055 1.7544 -1.8076 H 0 0 0 0 0 0 -1.8414 2.4829 -0.2688 H 0 0 0 0 0 0 0.8903 3.0857 -0.6203 H 0 0 0 0 0 0 0.0480 3.3090 0.9278 H 0 0 0 0 0 0 2.8647 3.2985 0.5148 H 0 0 0 0 0 0 2.0643 3.3218 2.0814 H 0 0 0 0 0 0 4.8901 2.8117 2.1144 H 0 0 0 0 0 0 6.0685 1.5665 1.7015 H 0 0 0 0 0 0 5.9703 3.1639 0.1324 H 0 0 0 0 0 0 2.4699 -1.6176 0.4796 H 0 0 0 0 0 0 1.2436 -1.1713 1.6454 H 0 0 0 0 0 0 0.2264 -2.6760 0.1663 H 0 0 0 0 0 0 1.6901 -2.5135 -1.4962 H 0 0 0 0 0 0 -1.5655 -3.5417 -1.0050 H 0 0 0 0 0 0 -3.6783 -4.4936 -0.4846 H 0 0 0 0 0 0 -5.4426 -0.7185 -0.1590 H 0 0 0 0 0 0 -2.9637 -1.6669 -3.1160 H 0 0 0 0 0 0 -1.9461 -0.2524 -2.9543 H 0 0 0 0 0 0 -1.2118 -1.8441 -3.0276 H 0 0 0 0 0 0 3.4915 0.0597 -1.0594 H 0 0 0 0 0 0 1.9754 0.2309 -1.9119 H 0 0 0 0 0 0 2.7920 1.6507 -1.3147 H 0 0 0 0 0 0 2.4286 0.0603 2.9292 H 0 0 0 0 0 0 -4.4141 0.6859 1.6282 H 0 0 0 0 0 0 -2.6621 0.6160 1.8593 H 0 0 0 0 0 0 -3.4557 2.1532 1.4948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 4 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 3 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 1 1 0 0 0 23 17 1 0 0 0 24 17 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 12 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 7 1 0 0 0 26 54 1 0 0 0 27 1 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 16 1 0 0 0 29 4 1 0 0 0 30 3 1 0 0 0 M END $$$$ Molecule-142-Mifobate Cerius2 10300711153D 1 1.00000 38 38 0 0 0 0 0 0 0 0999 V2000 1.3355 3.3828 2.5973 C 0 0 0 0 0 0 0.0047 3.1590 3.1072 O 0 0 0 0 0 0 -1.0831 2.8365 2.0379 P 0 0 0 0 0 0 -2.3197 2.5631 2.7260 O 0 0 0 0 0 0 -1.2316 4.0245 1.0411 O 0 0 0 0 0 0 -1.7272 5.2566 1.6015 C 0 0 0 0 0 0 -0.6418 1.5575 1.2557 O 0 0 0 0 0 0 -1.5983 0.8445 0.4059 C 0 0 0 0 0 0 -0.9388 -0.4741 0.1480 C 0 0 0 0 0 0 0.3361 -0.5450 -0.4703 C 0 0 0 0 0 0 0.9656 -1.7816 -0.7004 C 0 0 0 0 0 0 0.3356 -2.9771 -0.3095 C 0 0 0 0 0 0 1.0962 -4.4651 -0.5768 Cl 0 0 0 0 0 0 -0.9268 -2.9284 0.3098 C 0 0 0 0 0 0 -1.5547 -1.6899 0.5381 C 0 0 0 0 0 0 -2.0974 1.5518 -1.0491 P 0 0 0 0 0 0 -3.0431 2.6098 -0.7700 O 0 0 0 0 0 0 -2.7471 0.5118 -2.0239 O 0 0 0 0 0 0 -4.0694 0.0421 -1.6915 C 0 0 0 0 0 0 -0.8536 2.1759 -1.7594 O 0 0 0 0 0 0 -1.1106 2.8516 -3.0066 C 0 0 0 0 0 0 1.9815 3.6117 3.4460 H 0 0 0 0 0 0 1.7418 2.4942 2.1049 H 0 0 0 0 0 0 1.3792 4.2337 1.9109 H 0 0 0 0 0 0 -2.7439 5.1480 1.9910 H 0 0 0 0 0 0 -1.7597 5.9956 0.7999 H 0 0 0 0 0 0 -1.0732 5.6476 2.3866 H 0 0 0 0 0 0 0.8216 0.3102 -0.7528 H 0 0 0 0 0 0 1.8843 -1.8047 -1.1498 H 0 0 0 0 0 0 -1.3926 -3.7920 0.5995 H 0 0 0 0 0 0 -2.4690 -1.6863 0.9967 H 0 0 0 0 0 0 -4.1052 -0.4557 -0.7199 H 0 0 0 0 0 0 -4.8038 0.8522 -1.7138 H 0 0 0 0 0 0 -4.3615 -0.6879 -2.4471 H 0 0 0 0 0 0 -1.7771 3.7095 -2.8776 H 0 0 0 0 0 0 -1.5231 2.1769 -3.7623 H 0 0 0 0 0 0 -0.1586 3.2272 -3.3833 H 0 0 0 0 0 0 -2.5191 0.6680 0.9705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 9 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 38 8 1 0 0 0 M END $$$$ Molecule-143-Albuterol Cerius2 10300711153D 1 1.00000 38 38 0 0 0 0 0 0 0 0999 V2000 -1.5824 -4.8910 -0.8176 C 0 0 0 0 0 0 -2.9899 -5.0147 -0.7363 C 0 0 0 0 0 0 -3.5511 -5.6116 0.4190 C 0 0 0 0 0 0 -2.7198 -6.0675 1.4580 C 0 0 0 0 0 0 -1.3247 -5.9327 1.3617 C 0 0 0 0 0 0 -0.7335 -5.3382 0.2236 C 0 0 0 0 0 0 -3.8266 -4.5209 -1.8605 C 0 0 0 0 0 0 -4.8893 -5.7621 0.5599 O 0 0 0 0 0 0 -3.6374 -3.1179 -2.0346 O 0 0 0 0 0 0 0.7479 -5.1794 0.1241 C 0 0 0 0 0 0 1.2136 -5.8030 -1.0740 O 0 0 0 0 0 0 1.1804 -3.6895 0.1561 C 0 0 0 0 0 0 2.6574 -3.5788 0.2673 N 0 0 0 0 0 0 3.3120 -2.2379 0.1995 C 0 0 0 0 0 0 2.7841 -1.2745 1.3068 C 0 0 0 0 0 0 3.1397 -1.5986 -1.2130 C 0 0 0 0 0 0 4.8260 -2.5182 0.4450 C 0 0 0 0 0 0 -1.1677 -4.4662 -1.6520 H 0 0 0 0 0 0 -3.1295 -6.4989 2.2897 H 0 0 0 0 0 0 -0.7445 -6.2701 2.1340 H 0 0 0 0 0 0 -3.5398 -5.0379 -2.7790 H 0 0 0 0 0 0 -4.8904 -4.7021 -1.6942 H 0 0 0 0 0 0 1.2417 -5.6849 0.9600 H 0 0 0 0 0 0 0.8314 -3.1987 -0.7537 H 0 0 0 0 0 0 0.7154 -3.2043 1.0177 H 0 0 0 0 0 0 3.3664 -0.3506 1.3264 H 0 0 0 0 0 0 1.7414 -1.0070 1.1272 H 0 0 0 0 0 0 2.8525 -1.7468 2.2891 H 0 0 0 0 0 0 3.7550 -0.7012 -1.3103 H 0 0 0 0 0 0 3.4363 -2.3060 -1.9905 H 0 0 0 0 0 0 2.1029 -1.3102 -1.3910 H 0 0 0 0 0 0 5.2196 -3.2014 -0.3117 H 0 0 0 0 0 0 5.4077 -1.5943 0.4052 H 0 0 0 0 0 0 4.9808 -2.9748 1.4256 H 0 0 0 0 0 0 -5.2608 -6.1717 1.3690 H 0 0 0 0 0 0 -4.2219 -2.8659 -2.7819 H 0 0 0 0 0 0 0.9391 -6.7420 -1.0024 H 0 0 0 0 0 0 2.9224 -3.9983 1.1619 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 1 1 0 0 0 6 10 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END $$$$ Molecule-144-Milrinone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 25 26 0 0 0 0 0 0 0 0999 V2000 -3.4257 -2.0327 -0.1424 C 0 0 0 0 0 0 1.9222 -0.3042 1.0708 C 0 0 0 0 0 0 1.5429 -0.0435 1.9849 H 0 0 0 0 0 0 1.6553 -0.7864 -1.3000 C 0 0 0 0 0 0 1.0800 -0.8766 -2.1416 H 0 0 0 0 0 0 1.0826 -0.4106 -0.0627 C 0 0 0 0 0 0 3.2996 -0.5610 0.9396 C 0 0 0 0 0 0 3.9192 -0.4850 1.7481 H 0 0 0 0 0 0 3.0388 -1.0333 -1.3764 C 0 0 0 0 0 0 3.4676 -1.3027 -2.2635 H 0 0 0 0 0 0 -1.2069 -1.2309 -0.1176 C 0 0 0 0 0 0 -0.8438 -2.1705 -0.3176 H 0 0 0 0 0 0 -2.5993 -1.0330 0.0048 C 0 0 0 0 0 0 -0.3006 -0.1545 0.0417 C 0 0 0 0 0 0 -0.8348 1.1373 0.3108 C 0 0 0 0 0 0 -3.0644 0.2679 0.2920 C 0 0 0 0 0 0 -0.0414 2.3802 0.4597 C 0 0 0 0 0 0 -0.4014 3.1280 -0.2493 H 0 0 0 0 0 0 -0.1629 2.7692 1.4719 H 0 0 0 0 0 0 1.0218 2.2348 0.2730 H 0 0 0 0 0 0 -2.1825 1.2857 0.4318 N 0 0 0 0 0 0 -2.5417 2.1664 0.6227 H 0 0 0 0 0 0 -4.1535 -2.9118 -0.2722 N 0 0 0 0 0 0 3.8119 -0.9129 -0.2671 N 0 0 0 0 0 0 -4.2779 0.5488 0.4263 O 0 0 0 0 0 0 1 13 1 0 0 0 1 23 3 0 0 0 2 3 1 0 0 0 2 6 2 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 24 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 16 21 1 0 0 0 16 25 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 M END $$$$ Molecule-145-Nateglinide Cerius2 10300711153D 1 1.00000 50 51 0 0 0 0 0 0 0 0999 V2000 14.2485 -1.1021 -0.3888 C 0 0 0 0 0 0 13.4314 -2.1925 -0.7744 C 0 0 0 0 0 0 14.0361 -3.2878 -1.4373 C 0 0 0 0 0 0 15.4188 -3.2972 -1.6991 C 0 0 0 0 0 0 16.2167 -2.2086 -1.3054 C 0 0 0 0 0 0 15.6311 -1.1106 -0.6512 C 0 0 0 0 0 0 11.9657 -2.1922 -0.4992 C 0 0 0 0 0 0 11.5046 -3.2368 0.5695 C 0 0 0 0 0 0 10.0873 -3.4829 0.4846 N 0 0 0 0 0 0 9.0844 -2.5897 0.6791 C 0 0 0 0 0 0 9.3356 -1.3955 0.9641 O 0 0 0 0 0 0 11.9736 -2.9247 1.9484 C 0 0 0 0 0 0 11.1323 -2.7713 2.9944 O 0 0 0 0 0 0 13.1937 -2.8249 2.2071 O 0 0 0 0 0 0 7.6643 -3.0146 0.5568 C 0 0 0 0 0 0 7.3317 -3.5107 -0.8793 C 0 0 0 0 0 0 5.8514 -3.9584 -1.0096 C 0 0 0 0 0 0 5.4316 -5.0480 0.0358 C 0 0 0 0 0 0 5.8168 -4.5557 1.4731 C 0 0 0 0 0 0 7.2970 -4.1074 1.6008 C 0 0 0 0 0 0 3.9078 -5.4535 -0.0833 C 0 0 0 0 0 0 3.5130 -5.9468 -1.5098 C 0 0 0 0 0 0 3.4786 -6.5385 0.9523 C 0 0 0 0 0 0 13.8440 -0.2944 0.0913 H 0 0 0 0 0 0 13.4719 -4.0868 -1.7374 H 0 0 0 0 0 0 15.8439 -4.0953 -2.1768 H 0 0 0 0 0 0 17.2213 -2.2151 -1.4949 H 0 0 0 0 0 0 16.2109 -0.3183 -0.3651 H 0 0 0 0 0 0 11.6428 -1.1977 -0.1809 H 0 0 0 0 0 0 11.4522 -2.3941 -1.4437 H 0 0 0 0 0 0 7.0311 -2.1423 0.7578 H 0 0 0 0 0 0 7.5208 -2.7060 -1.5964 H 0 0 0 0 0 0 7.9774 -4.3532 -1.1461 H 0 0 0 0 0 0 5.2034 -3.0830 -0.9055 H 0 0 0 0 0 0 5.7301 -4.3443 -2.0236 H 0 0 0 0 0 0 6.0272 -5.9439 -0.1713 H 0 0 0 0 0 0 5.1666 -3.7245 1.7615 H 0 0 0 0 0 0 5.6712 -5.3597 2.1971 H 0 0 0 0 0 0 7.9405 -4.9832 1.4725 H 0 0 0 0 0 0 7.4618 -3.7180 2.6101 H 0 0 0 0 0 0 3.3037 -4.5635 0.1222 H 0 0 0 0 0 0 2.4803 -6.3014 -1.5310 H 0 0 0 0 0 0 3.5785 -5.1364 -2.2361 H 0 0 0 0 0 0 4.1653 -6.7624 -1.8288 H 0 0 0 0 0 0 2.4474 -6.8561 0.7840 H 0 0 0 0 0 0 4.1263 -7.4149 0.8818 H 0 0 0 0 0 0 3.5218 -6.1476 1.9692 H 0 0 0 0 0 0 11.9617 -4.1970 0.3186 H 0 0 0 0 0 0 9.8181 -4.3896 0.2709 H 0 0 0 0 0 0 11.5053 -2.5767 3.8780 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 1 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 12 1 6 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 50 1 0 0 0 15 10 1 1 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 21 1 6 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 8 1 0 0 0 M END $$$$ Molecule-146-Bromazepam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 29 31 0 0 0 0 0 0 0 0999 V2000 -3.9665 0.6701 -0.4413 C 0 0 0 0 0 0 -4.7264 1.1737 -0.9049 H 0 0 0 0 0 0 -4.2596 -0.3552 0.4742 C 0 0 0 0 0 0 -5.2285 -0.6044 0.6838 H 0 0 0 0 0 0 0.5536 -1.7320 -0.5809 C 0 0 0 0 0 0 -0.3212 -1.9659 -1.0575 H 0 0 0 0 0 0 2.9886 -1.1774 0.6808 C 0 0 0 0 0 0 3.8873 -0.9958 1.1368 H 0 0 0 0 0 0 2.6972 -2.4881 0.2716 C 0 0 0 0 0 0 3.3726 -3.2374 0.4372 H 0 0 0 0 0 0 -2.6274 1.0019 -0.7200 C 0 0 0 0 0 0 -2.4304 1.7476 -1.3918 H 0 0 0 0 0 0 0.8058 -0.4035 -0.1446 C 0 0 0 0 0 0 2.0738 -0.1244 0.4553 C 0 0 0 0 0 0 1.4831 -2.7647 -0.3727 C 0 0 0 0 0 0 -3.1983 -1.0323 1.0971 C 0 0 0 0 0 0 -3.3800 -1.7812 1.7676 H 0 0 0 0 0 0 -1.5765 0.2991 -0.0783 C 0 0 0 0 0 0 -0.2073 0.5833 -0.3045 C 0 0 0 0 0 0 2.2143 2.2937 0.3067 C 0 0 0 0 0 0 1.3625 2.4395 -0.8883 C 0 0 0 0 0 0 1.2261 3.4942 -1.1343 H 0 0 0 0 0 0 1.8397 1.9479 -1.7384 H 0 0 0 0 0 0 2.5094 1.0978 0.8589 N 0 0 0 0 0 0 3.1374 1.1221 1.5978 H 0 0 0 0 0 0 -1.9202 -0.6849 0.8033 N 0 0 0 0 0 0 0.0864 1.8643 -0.6470 N 0 0 0 0 0 0 2.7249 3.3020 0.8433 O 0 0 0 0 0 0 1.1033 -4.4953 -0.9423 Br 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 11 2 0 0 0 3 4 1 0 0 0 3 16 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 15 2 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 24 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 26 2 0 0 0 19 27 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 20 28 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 24 25 1 0 0 0 M END $$$$ Molecule-147-Acebutolol Cerius2 10300711153D 1 1.00000 52 52 0 0 0 0 0 0 0 0999 V2000 -8.1168 1.1183 0.4072 C 0 0 0 0 0 0 -6.7709 0.3899 0.1921 C 0 0 0 0 0 0 -5.7357 1.2562 -0.5750 C 0 0 0 0 0 0 -4.4448 0.5585 -0.7653 C 0 0 0 0 0 0 -4.4336 -0.4604 -1.4942 O 0 0 0 0 0 0 -3.3220 1.0575 -0.1903 N 0 0 0 0 0 0 -2.0540 0.5651 -0.2057 C 0 0 0 0 0 0 -1.0150 1.4969 -0.0379 C 0 0 0 0 0 0 0.3249 1.0821 -0.0321 C 0 0 0 0 0 0 0.6689 -0.2810 -0.1827 C 0 0 0 0 0 0 1.9805 -0.6626 -0.1495 O 0 0 0 0 0 0 3.1843 0.1121 -0.0114 C 0 0 0 0 0 0 4.4334 -0.8077 0.0067 C 0 0 0 0 0 0 4.5859 -1.4463 -1.2636 O 0 0 0 0 0 0 5.7346 -0.0333 0.3460 C 0 0 0 0 0 0 6.8868 -0.9657 0.4359 N 0 0 0 0 0 0 8.1982 -0.3649 0.7945 C 0 0 0 0 0 0 9.1225 -1.5037 1.2924 C 0 0 0 0 0 0 8.8347 0.3792 -0.4085 C 0 0 0 0 0 0 -0.3599 -1.2567 -0.3485 C 0 0 0 0 0 0 -1.7091 -0.7995 -0.3435 C 0 0 0 0 0 0 -0.1101 -2.6499 -0.5171 C 0 0 0 0 0 0 -1.0503 -3.4740 -0.3934 O 0 0 0 0 0 0 1.1959 -3.2596 -0.8611 C 0 0 0 0 0 0 -8.8070 0.4666 0.9466 H 0 0 0 0 0 0 -7.9695 2.0283 0.9923 H 0 0 0 0 0 0 -8.5658 1.3813 -0.5528 H 0 0 0 0 0 0 -6.3627 0.1169 1.1696 H 0 0 0 0 0 0 -6.9627 -0.5320 -0.3648 H 0 0 0 0 0 0 -6.1329 1.5177 -1.5592 H 0 0 0 0 0 0 -5.5786 2.1876 -0.0240 H 0 0 0 0 0 0 -3.4360 1.9000 0.2755 H 0 0 0 0 0 0 -1.2270 2.4921 0.0769 H 0 0 0 0 0 0 1.0496 1.7912 0.0871 H 0 0 0 0 0 0 3.2629 0.8163 -0.8435 H 0 0 0 0 0 0 3.1333 0.6719 0.9258 H 0 0 0 0 0 0 4.2762 -1.5814 0.7638 H 0 0 0 0 0 0 5.4116 -1.9709 -1.1822 H 0 0 0 0 0 0 5.9116 0.7116 -0.4329 H 0 0 0 0 0 0 5.6109 0.4819 1.3027 H 0 0 0 0 0 0 6.6558 -1.6326 1.1768 H 0 0 0 0 0 0 8.0750 0.3424 1.6220 H 0 0 0 0 0 0 8.6752 -2.0007 2.1558 H 0 0 0 0 0 0 9.2786 -2.2454 0.5057 H 0 0 0 0 0 0 10.0923 -1.1037 1.5956 H 0 0 0 0 0 0 8.2299 1.2416 -0.6902 H 0 0 0 0 0 0 9.8317 0.7412 -0.1491 H 0 0 0 0 0 0 8.9161 -0.2871 -1.2699 H 0 0 0 0 0 0 -2.4676 -1.4770 -0.4311 H 0 0 0 0 0 0 1.0946 -4.3238 -1.0877 H 0 0 0 0 0 0 1.6171 -2.7701 -1.7406 H 0 0 0 0 0 0 1.8858 -3.1664 -0.0220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 7 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 M END $$$$ Molecule-148-Acetaminophen Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 20 20 0 0 0 0 0 0 0 0999 V2000 0.5287 -1.1340 0.2248 C 0 0 0 0 0 0 -0.1039 -1.9166 0.3890 H 0 0 0 0 0 0 0.9638 1.2282 -0.1431 C 0 0 0 0 0 0 0.6400 2.1906 -0.2724 H 0 0 0 0 0 0 2.3481 0.9741 -0.1515 C 0 0 0 0 0 0 3.0088 1.7428 -0.2853 H 0 0 0 0 0 0 1.9130 -1.3903 0.2135 C 0 0 0 0 0 0 2.2556 -2.3440 0.3484 H 0 0 0 0 0 0 0.0324 0.1796 0.0326 C 0 0 0 0 0 0 2.8243 -0.3365 0.0233 C 0 0 0 0 0 0 -2.3830 -0.2252 -0.1856 C 0 0 0 0 0 0 -3.6998 0.4247 -0.0955 C 0 0 0 0 0 0 -3.7599 1.2334 -0.8253 H 0 0 0 0 0 0 -4.5063 -0.2844 -0.2943 H 0 0 0 0 0 0 -3.8368 0.8354 0.9058 H 0 0 0 0 0 0 -1.2801 0.5332 0.0279 N 0 0 0 0 0 0 -1.4552 1.4748 0.1783 H 0 0 0 0 0 0 4.1553 -0.5739 0.0111 O 0 0 0 0 0 0 4.5004 -1.4833 0.1327 H 0 0 0 0 0 0 -2.3370 -1.4413 -0.4806 O 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 10 2 0 0 0 9 16 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 20 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 M END $$$$ Molecule-149-Chlorguanide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 33 0 0 0 0 0 0 0 0999 V2000 4.0238 -1.1122 -0.6642 C 0 0 0 0 0 0 3.6097 -1.9143 -1.1466 H 0 0 0 0 0 0 3.8117 0.9202 0.6496 C 0 0 0 0 0 0 3.2521 1.6044 1.1594 H 0 0 0 0 0 0 5.2122 1.0646 0.6537 C 0 0 0 0 0 0 5.6368 1.8572 1.1416 H 0 0 0 0 0 0 5.4246 -0.9728 -0.6593 C 0 0 0 0 0 0 6.0034 -1.6694 -1.1349 H 0 0 0 0 0 0 3.1961 -0.1621 -0.0252 C 0 0 0 0 0 0 6.0224 0.1196 -0.0034 C 0 0 0 0 0 0 0.8290 0.4921 -0.0374 C 0 0 0 0 0 0 -1.6220 0.4975 -0.0306 C 0 0 0 0 0 0 -4.6939 -0.6675 -1.3261 C 0 0 0 0 0 0 -4.2432 -0.1983 -2.2033 H 0 0 0 0 0 0 -4.5408 -1.7471 -1.3908 H 0 0 0 0 0 0 -5.7667 -0.4643 -1.3424 H 0 0 0 0 0 0 -4.6770 -0.7226 1.2385 C 0 0 0 0 0 0 -4.5233 -1.8040 1.2547 H 0 0 0 0 0 0 -4.2143 -0.2916 2.1289 H 0 0 0 0 0 0 -5.7493 -0.5205 1.2779 H 0 0 0 0 0 0 -4.0574 -0.0975 -0.0351 C 0 0 0 0 0 0 -4.2652 0.9757 -0.0108 H 0 0 0 0 0 0 1.0126 1.8225 -0.0148 N 0 0 0 0 0 0 0.2356 2.3941 0.0020 H 0 0 0 0 0 0 -1.8130 1.8287 0.0065 N 0 0 0 0 0 0 -2.7065 2.1969 0.0200 H 0 0 0 0 0 0 1.8567 -0.3864 -0.0772 N 0 0 0 0 0 0 1.5978 -1.3130 -0.1874 H 0 0 0 0 0 0 -0.3980 -0.0772 -0.0505 N 0 0 0 0 0 0 -0.4004 -1.0432 -0.0762 H 0 0 0 0 0 0 -2.6506 -0.3785 -0.0498 N 0 0 0 0 0 0 -2.4080 -1.3165 -0.0760 H 0 0 0 0 0 0 7.7064 0.2919 0.0006 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 10 2 0 0 0 9 27 1 0 0 0 10 33 1 0 0 0 11 23 2 0 0 0 11 27 1 0 0 0 11 29 1 0 0 0 12 25 2 0 0 0 12 29 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-150-Dolasetron Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 48 0 0 0 0 0 0 0 0999 V2000 4.2607 2.3586 0.0618 C 0 0 0 0 0 0 5.4134 1.5915 0.2493 C 0 0 0 0 0 0 4.3642 3.7075 -0.3380 C 0 0 0 0 0 0 3.5338 4.2840 -0.4809 H 0 0 0 0 0 0 6.6966 2.1270 0.0506 C 0 0 0 0 0 0 7.5292 1.5518 0.1925 H 0 0 0 0 0 0 5.6470 4.2602 -0.5419 C 0 0 0 0 0 0 5.7382 5.2367 -0.8317 H 0 0 0 0 0 0 6.8060 3.4753 -0.3488 C 0 0 0 0 0 0 7.7299 3.8867 -0.4996 H 0 0 0 0 0 0 3.1642 1.5333 0.3398 C 0 0 0 0 0 0 3.7169 0.2942 0.6845 C 0 0 0 0 0 0 3.1876 -0.5408 0.9466 H 0 0 0 0 0 0 -5.1577 -0.4418 -0.4059 C 0 0 0 0 0 0 1.7916 1.8330 0.2987 C 0 0 0 0 0 0 -3.1524 -0.2735 -1.7842 C 0 0 0 0 0 0 -2.3047 -0.8403 -2.1761 H 0 0 0 0 0 0 -3.7230 0.0801 -2.6489 H 0 0 0 0 0 0 -3.1971 -1.6979 0.3040 C 0 0 0 0 0 0 -3.8093 -2.3371 0.9485 H 0 0 0 0 0 0 -2.3696 -2.3153 -0.0524 H 0 0 0 0 0 0 -1.1376 1.1739 -0.8247 C 0 0 0 0 0 0 -0.6119 0.5088 -1.5126 H 0 0 0 0 0 0 -0.9036 2.1938 -1.1412 H 0 0 0 0 0 0 -1.1402 -0.3154 1.2581 C 0 0 0 0 0 0 -0.8710 -0.3048 2.3185 H 0 0 0 0 0 0 -0.6380 -1.1813 0.8215 H 0 0 0 0 0 0 -4.0442 -1.2327 -0.9267 C 0 0 0 0 0 0 -4.3889 -2.0874 -1.5168 H 0 0 0 0 0 0 -2.6917 0.9576 -0.9008 C 0 0 0 0 0 0 -3.1126 1.8642 -1.3521 H 0 0 0 0 0 0 -2.7013 -0.4309 1.1152 C 0 0 0 0 0 0 -3.1049 -0.5064 2.1316 H 0 0 0 0 0 0 -0.5552 0.9655 0.6039 C 0 0 0 0 0 0 -0.8405 1.8202 1.2282 H 0 0 0 0 0 0 -4.7941 0.7172 0.4043 C 0 0 0 0 0 0 -5.2114 1.6229 -0.0428 H 0 0 0 0 0 0 -5.2213 0.6135 1.4048 H 0 0 0 0 0 0 5.0587 0.3558 0.6232 N 0 0 0 0 0 0 5.6701 -0.3732 0.8173 H 0 0 0 0 0 0 -3.2875 0.8187 0.4860 N 0 0 0 0 0 0 -6.3254 -0.7295 -0.6274 O 0 0 0 0 0 0 1.3938 2.9828 0.0003 O 0 0 0 0 0 0 0.8817 0.8633 0.5978 O 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 11 1 0 0 0 2 5 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 28 1 0 0 0 14 36 1 0 0 0 14 42 2 0 0 0 15 43 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 16 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 19 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 30 1 0 0 0 22 34 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 25 34 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 41 1 0 0 0 32 33 1 0 0 0 32 41 1 0 0 0 34 35 1 0 0 0 34 44 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 41 1 0 0 0 39 40 1 0 0 0 M END $$$$ Molecule-151-Isoproterenol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 29 29 0 0 0 0 0 0 0 0999 V2000 1.2803 -1.4018 0.9662 C 0 0 0 0 0 0 0.7976 -2.0037 1.6382 H 0 0 0 0 0 0 2.5763 -0.9479 1.2736 C 0 0 0 0 0 0 3.0178 -1.2219 2.1543 H 0 0 0 0 0 0 1.3619 -0.1968 -1.1462 C 0 0 0 0 0 0 0.9335 0.0824 -2.0320 H 0 0 0 0 0 0 0.6538 -1.0305 -0.2474 C 0 0 0 0 0 0 3.2671 -0.1176 0.3734 C 0 0 0 0 0 0 2.6586 0.2598 -0.8412 C 0 0 0 0 0 0 -1.2669 1.5417 0.7510 C 0 0 0 0 0 0 -1.0943 2.1777 -0.1196 H 0 0 0 0 0 0 -1.7176 2.1449 1.5417 H 0 0 0 0 0 0 -0.3062 1.1817 1.1173 H 0 0 0 0 0 0 -3.6181 0.8479 0.0324 C 0 0 0 0 0 0 -3.5925 1.5208 -0.8276 H 0 0 0 0 0 0 -4.2605 -0.0017 -0.2094 H 0 0 0 0 0 0 -4.0584 1.3774 0.8800 H 0 0 0 0 0 0 -2.1930 0.3535 0.3823 C 0 0 0 0 0 0 -2.2814 -0.3062 1.2520 H 0 0 0 0 0 0 -0.7192 -1.5013 -0.5784 C 0 0 0 0 0 0 -1.1111 -2.1811 0.1848 H 0 0 0 0 0 0 -1.6916 -0.4065 -0.7929 N 0 0 0 0 0 0 -1.3075 0.2478 -1.4769 H 0 0 0 0 0 0 4.5127 0.3084 0.6877 O 0 0 0 0 0 0 4.9972 0.8876 0.0609 H 0 0 0 0 0 0 3.3145 1.0587 -1.7167 O 0 0 0 0 0 0 2.8953 1.3219 -2.5631 H 0 0 0 0 0 0 -0.6775 -2.2278 -1.8013 O 0 0 0 0 0 0 -0.0665 -2.9770 -1.6381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 M END $$$$ Molecule-152-Lansoprazole Cerius2 10300711153D 1 1.00000 39 41 0 0 0 0 0 0 0 0999 V2000 -5.5651 -2.8838 0.9518 C 0 0 0 0 0 0 -4.2190 -3.3782 0.5460 C 0 0 0 0 0 0 -3.6781 -4.5615 1.1343 C 0 0 0 0 0 0 -4.2901 -5.4083 2.0130 O 0 0 0 0 0 0 -5.6375 -5.9058 2.0896 C 0 0 0 0 0 0 -6.0706 -6.6987 0.8307 C 0 0 0 0 0 0 -7.3580 -7.1490 0.9914 F 0 0 0 0 0 0 -6.0355 -5.9430 -0.3144 F 0 0 0 0 0 0 -5.2571 -7.7905 0.6467 F 0 0 0 0 0 0 -2.3698 -4.9747 0.8180 C 0 0 0 0 0 0 -1.6240 -4.2595 -0.1245 C 0 0 0 0 0 0 -2.1696 -3.1678 -0.7011 N 0 0 0 0 0 0 -3.4101 -2.6912 -0.4112 C 0 0 0 0 0 0 -3.8052 -1.4646 -1.1466 C 0 0 0 0 0 0 -3.8166 -0.0166 -0.0523 S 0 0 0 0 0 0 -4.3133 0.9571 -1.2119 O 0 0 0 0 0 0 -2.1239 0.4312 -0.0770 C 0 0 0 0 0 0 -1.6665 1.6888 0.1136 N 0 0 0 0 0 0 -0.3275 1.6230 0.0606 C 0 0 0 0 0 0 0.6392 2.6344 0.1887 C 0 0 0 0 0 0 2.0023 2.2761 0.0915 C 0 0 0 0 0 0 2.3768 0.9292 -0.1292 C 0 0 0 0 0 0 1.3938 -0.0768 -0.2559 C 0 0 0 0 0 0 0.0453 0.3012 -0.1560 C 0 0 0 0 0 0 -1.0809 -0.4111 -0.2307 N 0 0 0 0 0 0 -5.8132 -1.9003 0.5652 H 0 0 0 0 0 0 -6.3388 -3.5545 0.5857 H 0 0 0 0 0 0 -5.6199 -2.8173 2.0398 H 0 0 0 0 0 0 -5.6687 -6.5845 2.9437 H 0 0 0 0 0 0 -6.3483 -5.1105 2.3024 H 0 0 0 0 0 0 -1.9643 -5.8060 1.2553 H 0 0 0 0 0 0 -0.6806 -4.5563 -0.3813 H 0 0 0 0 0 0 -3.1328 -1.2751 -1.9888 H 0 0 0 0 0 0 -4.8000 -1.6090 -1.5723 H 0 0 0 0 0 0 0.3593 3.6042 0.3479 H 0 0 0 0 0 0 2.7231 2.9959 0.1814 H 0 0 0 0 0 0 3.3666 0.6819 -0.1978 H 0 0 0 0 0 0 1.6523 -1.0522 -0.4154 H 0 0 0 0 0 0 -1.1480 -1.3629 -0.3759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 2 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 19 1 0 0 0 24 25 1 0 0 0 25 17 1 0 0 0 25 39 1 0 0 0 M END $$$$ Molecule-153-Molecule-618 Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 48 51 0 0 0 0 0 0 0 0999 V2000 -3.9355 -1.0916 0.0527 C 0 0 0 0 0 0 -4.8296 -0.1793 0.6492 C 0 0 0 0 0 0 -5.7364 -0.4937 0.9978 H 0 0 0 0 0 0 -4.4834 1.1758 0.7664 C 0 0 0 0 0 0 -5.1431 1.8310 1.1940 H 0 0 0 0 0 0 -2.6921 -0.6269 -0.4192 C 0 0 0 0 0 0 -2.0836 -1.3120 -0.8634 H 0 0 0 0 0 0 -2.2970 0.7311 -0.2953 C 0 0 0 0 0 0 -3.2360 1.6273 0.2974 C 0 0 0 0 0 0 -2.9468 2.9456 0.4200 N 0 0 0 0 0 0 -1.7795 3.4775 -0.0011 C 0 0 0 0 0 0 -1.6122 4.4795 0.1091 H 0 0 0 0 0 0 -0.8078 2.6490 -0.5811 C 0 0 0 0 0 0 0.0685 3.0783 -0.8867 H 0 0 0 0 0 0 -1.0364 1.2558 -0.7275 C 0 0 0 0 0 0 -4.1993 -2.4200 -0.1014 O 0 0 0 0 0 0 -5.3671 -3.1535 0.2834 C 0 0 0 0 0 0 -6.2468 -2.7623 -0.2299 H 0 0 0 0 0 0 -5.2337 -4.1988 0.0044 H 0 0 0 0 0 0 -5.5148 -3.0941 1.3630 H 0 0 0 0 0 0 0.0735 0.4264 -1.3129 C 0 0 0 0 0 0 0.7744 -0.5009 -0.2632 C 0 0 0 0 0 0 -0.4063 -0.3311 -2.4255 O 0 0 0 0 0 0 -0.7889 0.3273 -3.0446 H 0 0 0 0 0 0 1.9873 -1.3200 -0.8464 C 0 0 0 0 0 0 2.2787 -0.9569 -1.8339 H 0 0 0 0 0 0 1.7029 -2.3687 -0.9759 H 0 0 0 0 0 0 1.1994 0.2152 1.0052 N 0 0 0 0 0 0 1.5686 -0.8099 2.0497 C 0 0 0 0 0 0 0.6914 -1.4097 2.3096 H 0 0 0 0 0 0 1.8790 -0.3087 2.9716 H 0 0 0 0 0 0 2.7193 -1.7394 1.5318 C 0 0 0 0 0 0 2.3627 -2.7701 1.4479 H 0 0 0 0 0 0 3.5507 -1.7406 2.2419 H 0 0 0 0 0 0 3.2052 -1.2273 0.1334 C 0 0 0 0 0 0 2.3947 1.1045 0.7652 C 0 0 0 0 0 0 2.6319 1.6406 1.6893 H 0 0 0 0 0 0 2.1370 1.8818 0.0439 H 0 0 0 0 0 0 3.6487 0.2722 0.3004 C 0 0 0 0 0 0 4.2863 0.8186 -0.9004 C 0 0 0 0 0 0 3.7316 0.9368 -1.7169 H 0 0 0 0 0 0 5.5745 1.1790 -0.9745 C 0 0 0 0 0 0 6.1831 1.0884 -0.1962 H 0 0 0 0 0 0 5.9430 1.5452 -1.8205 H 0 0 0 0 0 0 0.8464 1.0715 -1.7391 H 0 0 0 0 0 0 0.0195 -1.2364 0.0248 H 0 0 0 0 0 0 4.0344 -1.8456 -0.2245 H 0 0 0 0 0 0 4.3771 0.2985 1.1204 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 45 1 0 0 0 22 25 1 0 0 0 22 28 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 35 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 39 1 0 0 0 35 47 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 39 40 1 0 0 0 39 48 1 0 0 0 40 41 1 0 0 0 40 42 2 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M END $$$$ Molecule-154-Oxyfedrine Cerius2 10300711153D 1 1.00000 46 47 0 0 0 0 0 0 0 0999 V2000 -2.0621 -0.0080 4.0543 C 0 0 0 0 0 0 -0.8785 0.7618 3.8138 O 0 0 0 0 0 0 0.0623 0.6033 2.8400 C 0 0 0 0 0 0 1.1253 1.5227 2.8269 C 0 0 0 0 0 0 2.1323 1.4307 1.8533 C 0 0 0 0 0 0 2.0780 0.4164 0.8810 C 0 0 0 0 0 0 1.0213 -0.5313 0.8567 C 0 0 0 0 0 0 0.0235 -0.4159 1.8618 C 0 0 0 0 0 0 0.9850 -1.5432 -0.1408 C 0 0 0 0 0 0 2.0110 -1.7742 -0.8261 O 0 0 0 0 0 0 -0.2044 -2.3789 -0.4619 C 0 0 0 0 0 0 -1.3550 -1.5638 -1.1033 C 0 0 0 0 0 0 -2.5728 -2.4014 -1.1766 N 0 0 0 0 0 0 -3.8069 -1.7467 -1.6911 C 0 0 0 0 0 0 -3.8903 -1.9423 -3.2289 C 0 0 0 0 0 0 -5.0283 -2.3464 -0.9256 C 0 0 0 0 0 0 -4.8713 -2.1235 0.4793 O 0 0 0 0 0 0 -6.3469 -1.7816 -1.3440 C 0 0 0 0 0 0 -7.3192 -2.5932 -1.9787 C 0 0 0 0 0 0 -8.5586 -2.0571 -2.3756 C 0 0 0 0 0 0 -8.8458 -0.7007 -2.1433 C 0 0 0 0 0 0 -7.8941 0.1190 -1.5122 C 0 0 0 0 0 0 -6.6557 -0.4181 -1.1144 C 0 0 0 0 0 0 -2.5829 0.4085 4.9166 H 0 0 0 0 0 0 -2.7262 0.0341 3.1890 H 0 0 0 0 0 0 -1.8036 -1.0463 4.2684 H 0 0 0 0 0 0 1.1666 2.2641 3.5301 H 0 0 0 0 0 0 2.9035 2.1029 1.8510 H 0 0 0 0 0 0 2.8255 0.3834 0.1826 H 0 0 0 0 0 0 -0.7500 -1.0779 1.8972 H 0 0 0 0 0 0 0.0723 -3.1716 -1.1642 H 0 0 0 0 0 0 -0.5515 -2.8788 0.4448 H 0 0 0 0 0 0 -1.5707 -0.6785 -0.5001 H 0 0 0 0 0 0 -1.0582 -1.2383 -2.1041 H 0 0 0 0 0 0 -2.3737 -3.2161 -1.7628 H 0 0 0 0 0 0 -3.7781 -0.6718 -1.4834 H 0 0 0 0 0 0 -3.0009 -1.5327 -3.7104 H 0 0 0 0 0 0 -3.9639 -3.0030 -3.4774 H 0 0 0 0 0 0 -4.7606 -1.4251 -3.6367 H 0 0 0 0 0 0 -5.0131 -3.4310 -1.0742 H 0 0 0 0 0 0 -5.6416 -2.5614 0.8996 H 0 0 0 0 0 0 -7.1324 -3.5824 -2.1602 H 0 0 0 0 0 0 -9.2514 -2.6540 -2.8339 H 0 0 0 0 0 0 -9.7461 -0.3111 -2.4324 H 0 0 0 0 0 0 -8.1032 1.1055 -1.3417 H 0 0 0 0 0 0 -5.9788 0.1937 -0.6514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 3 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 18 1 0 0 0 23 46 1 0 0 0 M END $$$$ Molecule-155-Piretanide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 43 45 0 0 0 0 0 0 0 0999 V2000 3.9493 -0.2506 -1.8174 C 0 0 0 0 0 0 4.7149 -0.5502 -2.4258 H 0 0 0 0 0 0 4.2247 0.2322 -0.5250 C 0 0 0 0 0 0 5.1903 0.2883 -0.1942 H 0 0 0 0 0 0 2.6202 -0.3154 -2.2742 C 0 0 0 0 0 0 2.4206 -0.6587 -3.2167 H 0 0 0 0 0 0 -2.4671 -0.6465 0.6207 C 0 0 0 0 0 0 -2.8811 -1.5806 0.5595 H 0 0 0 0 0 0 3.1703 0.6399 0.3129 C 0 0 0 0 0 0 3.3780 0.9911 1.2507 H 0 0 0 0 0 0 1.5674 0.0976 -1.4355 C 0 0 0 0 0 0 0.6084 0.0664 -1.7838 H 0 0 0 0 0 0 -2.7065 1.7566 0.8147 C 0 0 0 0 0 0 -3.2950 2.5920 0.8841 H 0 0 0 0 0 0 -3.3139 0.4848 0.6953 C 0 0 0 0 0 0 -1.0582 -0.5325 0.6556 C 0 0 0 0 0 0 1.8343 0.5630 -0.1283 C 0 0 0 0 0 0 -0.4775 0.7633 0.7360 C 0 0 0 0 0 0 -1.3024 1.9033 0.8397 C 0 0 0 0 0 0 -4.7209 0.3516 0.6648 C 0 0 0 0 0 0 0.8834 -3.5279 -0.1175 C 0 0 0 0 0 0 1.7518 -3.0957 -0.6243 H 0 0 0 0 0 0 0.7431 -4.5586 -0.4549 H 0 0 0 0 0 0 1.0648 -3.4417 1.4053 C 0 0 0 0 0 0 0.4606 -4.2104 1.8965 H 0 0 0 0 0 0 2.1113 -3.5675 1.6951 H 0 0 0 0 0 0 -0.3625 -2.6633 -0.3707 C 0 0 0 0 0 0 -0.3337 -2.2257 -1.3716 H 0 0 0 0 0 0 -1.2663 -3.2716 -0.2705 H 0 0 0 0 0 0 0.5309 -2.0412 1.7613 C 0 0 0 0 0 0 -0.0342 -2.0739 2.6975 H 0 0 0 0 0 0 1.3636 -1.3448 1.8757 H 0 0 0 0 0 0 0.4897 3.7822 -0.2236 N 0 0 0 0 0 0 0.2358 4.3224 -0.9400 H 0 0 0 0 0 0 1.3485 3.4199 -0.1787 H 0 0 0 0 0 0 -0.3120 -1.6747 0.6625 N 0 0 0 0 0 0 -5.5510 1.4150 0.7464 O 0 0 0 0 0 0 -6.5191 1.2642 0.7210 H 0 0 0 0 0 0 -5.2899 -0.7584 0.5601 O 0 0 0 0 0 0 0.1928 3.6487 2.3643 O 0 0 0 0 0 0 -1.6659 4.6404 0.8814 O 0 0 0 0 0 0 0.8682 0.9832 0.7368 O 0 0 0 0 0 0 -0.5779 3.4873 0.9847 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 16 2 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 13 19 1 0 0 0 15 20 1 0 0 0 16 18 1 0 0 0 16 36 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 37 1 0 0 0 20 39 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 36 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 43 1 0 0 0 37 38 1 0 0 0 40 43 2 0 0 0 41 43 2 0 0 0 M END $$$$ Molecule-156-Sulfamethizole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 27 28 0 0 0 0 0 0 0 0999 V2000 3.5737 0.0114 1.2180 C 0 0 0 0 0 0 4.0511 0.1529 2.1118 H 0 0 0 0 0 0 3.5740 0.0783 -1.2161 C 0 0 0 0 0 0 4.0516 0.2686 -2.1007 H 0 0 0 0 0 0 2.2439 -0.4497 1.2058 C 0 0 0 0 0 0 1.7761 -0.6346 2.0974 H 0 0 0 0 0 0 2.2442 -0.3828 -1.2296 C 0 0 0 0 0 0 1.7766 -0.5184 -2.1302 H 0 0 0 0 0 0 4.2427 0.2766 0.0074 C 0 0 0 0 0 0 1.5676 -0.6532 -0.0185 C 0 0 0 0 0 0 -4.7582 0.3847 0.0093 C 0 0 0 0 0 0 -2.4365 0.0438 0.0002 C 0 0 0 0 0 0 -6.1506 0.8505 0.0219 C 0 0 0 0 0 0 -6.3345 1.4792 -0.8501 H 0 0 0 0 0 0 -6.8419 0.0062 -0.0014 H 0 0 0 0 0 0 -6.3348 1.4303 0.9272 H 0 0 0 0 0 0 -1.0951 0.1286 0.0027 N 0 0 0 0 0 0 -0.6842 1.0035 0.0269 H 0 0 0 0 0 0 -4.4171 -0.9124 -0.0264 N 0 0 0 0 0 0 -3.1406 -1.0985 -0.0313 N 0 0 0 0 0 0 5.5126 0.7173 0.0196 N 0 0 0 0 0 0 5.9734 0.8540 0.8625 H 0 0 0 0 0 0 5.9736 0.9000 -0.8143 H 0 0 0 0 0 0 -0.3834 -2.0424 -1.3592 O 0 0 0 0 0 0 -0.3837 -2.1140 1.2434 O 0 0 0 0 0 0 -3.4103 1.4727 0.0394 S 0 0 0 0 0 0 -0.0859 -1.2146 -0.0341 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 21 1 0 0 0 10 27 1 0 0 0 11 13 1 0 0 0 11 19 2 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 20 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 27 2 0 0 0 25 27 2 0 0 0 M END $$$$ Molecule-157-Triazolam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 36 39 0 0 0 0 0 0 0 0999 V2000 3.6681 0.1777 -1.6609 C 0 0 0 0 0 0 3.8549 0.5676 -2.5882 H 0 0 0 0 0 0 4.7312 -0.0664 -0.7765 C 0 0 0 0 0 0 5.6908 0.1451 -1.0602 H 0 0 0 0 0 0 2.3493 -0.1170 -1.2722 C 0 0 0 0 0 0 1.5914 0.0646 -1.9368 H 0 0 0 0 0 0 0.8990 -3.3895 0.0338 C 0 0 0 0 0 0 1.5851 -3.2428 -0.7126 H 0 0 0 0 0 0 -1.0083 -3.8652 2.0221 C 0 0 0 0 0 0 -1.7335 -4.0741 2.7097 H 0 0 0 0 0 0 -0.4358 -4.9445 1.3314 C 0 0 0 0 0 0 -0.7287 -5.9003 1.5505 H 0 0 0 0 0 0 4.4755 -0.5977 0.4991 C 0 0 0 0 0 0 5.2609 -0.7636 1.1341 H 0 0 0 0 0 0 0.3360 -2.2828 0.7230 C 0 0 0 0 0 0 2.0730 -0.6649 0.0051 C 0 0 0 0 0 0 -0.6168 -2.5275 1.7642 C 0 0 0 0 0 0 0.5276 -4.7094 0.3400 C 0 0 0 0 0 0 3.1555 -0.8928 0.8999 C 0 0 0 0 0 0 -1.5228 0.0726 0.5918 C 0 0 0 0 0 0 -1.9154 1.0814 0.4489 H 0 0 0 0 0 0 -1.6378 -0.3472 1.9965 C 0 0 0 0 0 0 0.7366 -0.9724 0.3434 C 0 0 0 0 0 0 -1.3846 -1.4211 3.8365 C 0 0 0 0 0 0 -0.9938 -2.3648 4.9027 C 0 0 0 0 0 0 -1.6210 -3.2546 4.8766 H 0 0 0 0 0 0 0.0517 -2.6512 4.7787 H 0 0 0 0 0 0 -1.1091 -1.9010 5.8843 H 0 0 0 0 0 0 -0.1356 0.0680 0.2818 N 0 0 0 0 0 0 -1.9849 -0.2480 4.1109 N 0 0 0 0 0 0 -1.1823 -1.5154 2.4963 N 0 0 0 0 0 0 -2.1360 0.3871 2.9995 N 0 3 0 0 0 0 -2.5317 1.2714 2.9110 H 0 0 0 0 0 0 1.2242 -6.0090 -0.4917 Cl 0 0 0 0 0 0 2.9368 -1.4903 2.4761 Cl 0 0 0 0 0 0 -2.0671 -0.6131 -0.0625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 13 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 18 2 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 17 2 0 0 0 15 23 1 0 0 0 16 19 2 0 0 0 16 23 1 0 0 0 17 31 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 20 36 1 0 0 0 22 31 1 0 0 0 22 32 2 0 0 0 23 29 2 0 0 0 24 25 1 0 0 0 24 30 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END $$$$ Molecule-158-Zalcitabine Cerius2 10300711153D 1 1.00000 28 29 0 0 0 0 0 0 0 0999 V2000 10.7020 -6.0085 -0.9996 C 0 0 0 0 0 0 9.3470 -5.6105 -1.2414 O 0 0 0 0 0 0 8.5378 -6.7886 -1.4016 C 0 0 0 0 0 0 9.4100 -8.0188 -1.0448 C 0 0 0 0 0 0 10.6311 -7.4061 -0.3531 C 0 0 0 0 0 0 8.9027 -8.7352 -0.3933 H 0 0 0 0 0 0 9.7214 -8.5350 -1.9579 H 0 0 0 0 0 0 11.5397 -7.9850 -0.5377 H 0 0 0 0 0 0 10.4570 -7.3455 0.7238 H 0 0 0 0 0 0 7.2733 -6.6324 -0.5232 C 0 0 0 0 0 0 6.3805 -7.7272 -0.7197 O 0 0 0 0 0 0 11.4014 -5.0210 -0.1982 N 0 0 0 0 0 0 12.6147 -4.5332 -0.6189 C 0 0 0 0 0 0 13.3160 -3.5735 0.1300 C 0 0 0 0 0 0 12.7365 -3.1264 1.3262 C 0 0 0 0 0 0 11.5415 -3.6213 1.7163 N 0 0 0 0 0 0 10.8758 -4.5462 0.9826 C 0 0 0 0 0 0 13.3422 -2.2142 2.0995 N 0 0 0 0 0 0 9.7790 -4.9249 1.4542 O 0 0 0 0 0 0 7.5540 -6.5787 0.5311 H 0 0 0 0 0 0 6.7578 -5.7075 -0.7918 H 0 0 0 0 0 0 13.0424 -4.8586 -1.4912 H 0 0 0 0 0 0 14.2190 -3.2150 -0.1885 H 0 0 0 0 0 0 11.1666 -6.1240 -1.9887 H 0 0 0 0 0 0 8.2243 -6.8505 -2.4480 H 0 0 0 0 0 0 5.6134 -7.5454 -0.1348 H 0 0 0 0 0 0 14.2005 -1.8431 1.8418 H 0 0 0 0 0 0 12.9184 -1.9241 2.9225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 1 0 0 1 12 1 0 0 0 2 3 1 0 0 0 3 4 1 1 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 24 1 1 0 0 0 25 3 1 0 0 0 M END $$$$ Molecule-159-Lamivudine Cerius2 10300711153D 1 1.00000 26 27 0 0 0 0 0 0 0 0999 V2000 -2.9157 1.3604 0.4481 N 0 0 0 0 0 0 -1.6807 0.8638 0.2866 C 0 0 0 0 0 0 -0.5384 1.6318 0.5536 C 0 0 0 0 0 0 0.7177 1.0314 0.3594 C 0 0 0 0 0 0 0.8326 -0.2694 -0.0705 N 0 0 0 0 0 0 2.1109 -0.9344 -0.2702 C 0 0 0 0 0 0 3.4276 -0.1790 0.0067 C 0 0 0 0 0 0 4.7028 -1.4440 -0.0379 S 0 0 0 0 0 0 3.4956 -2.6512 0.5644 C 0 0 0 0 0 0 3.4559 -3.9224 -0.3131 C 0 0 0 0 0 0 4.6945 -4.6279 -0.2539 O 0 0 0 0 0 0 2.1900 -2.0540 0.6224 O 0 0 0 0 0 0 -0.3244 -0.9716 -0.3301 C 0 0 0 0 0 0 -0.3311 -2.1503 -0.7558 O 0 0 0 0 0 0 -1.5426 -0.4069 -0.1487 N 0 0 0 0 0 0 -3.0431 2.2708 0.7575 H 0 0 0 0 0 0 -3.6867 0.8047 0.2535 H 0 0 0 0 0 0 -0.6146 2.5983 0.8786 H 0 0 0 0 0 0 1.5390 1.6074 0.5517 H 0 0 0 0 0 0 2.1401 -1.2804 -1.3130 H 0 0 0 0 0 0 3.6224 0.5872 -0.7456 H 0 0 0 0 0 0 3.4253 0.2665 1.0037 H 0 0 0 0 0 0 2.6618 -4.5804 0.0469 H 0 0 0 0 0 0 3.2395 -3.6572 -1.3500 H 0 0 0 0 0 0 4.5763 -5.4134 -0.8305 H 0 0 0 0 0 0 3.7759 -2.9381 1.5804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 6 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 2 2 0 0 0 26 9 1 0 0 0 M END $$$$ Molecule-160-Benzydamine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 46 48 0 0 0 0 0 0 0 0999 V2000 -0.6582 -1.2575 -0.1385 C 0 0 0 0 0 0 -2.0204 -1.3414 0.1446 C 0 0 0 0 0 0 -0.0416 -2.1732 -1.0145 C 0 0 0 0 0 0 0.9531 -2.1199 -1.2296 H 0 0 0 0 0 0 -2.8167 -2.3497 -0.4333 C 0 0 0 0 0 0 -3.8130 -2.4167 -0.2222 H 0 0 0 0 0 0 -0.8324 -3.1840 -1.6009 C 0 0 0 0 0 0 -0.4033 -3.8582 -2.2392 H 0 0 0 0 0 0 -2.2118 -3.2724 -1.3118 C 0 0 0 0 0 0 -2.7754 -4.0098 -1.7412 H 0 0 0 0 0 0 -6.4037 1.3663 -1.4272 C 0 0 0 0 0 0 -7.0606 1.6986 -2.1369 H 0 0 0 0 0 0 -5.2002 2.0580 -1.2034 C 0 0 0 0 0 0 -4.9825 2.8945 -1.7500 H 0 0 0 0 0 0 -6.7034 0.2180 -0.6730 C 0 0 0 0 0 0 -7.5799 -0.2838 -0.8342 H 0 0 0 0 0 0 -4.2958 1.5995 -0.2274 C 0 0 0 0 0 0 -3.4248 2.1153 -0.0774 H 0 0 0 0 0 0 -5.7988 -0.2401 0.3032 C 0 0 0 0 0 0 -6.0374 -1.0764 0.8418 H 0 0 0 0 0 0 -4.5803 0.4420 0.5361 C 0 0 0 0 0 0 -0.1913 -0.1696 0.5978 C 0 0 0 0 0 0 3.4068 0.9342 0.5469 C 0 0 0 0 0 0 3.5025 0.8716 1.6342 H 0 0 0 0 0 0 3.1133 1.9536 0.2890 H 0 0 0 0 0 0 -3.6117 -0.0300 1.5628 C 0 0 0 0 0 0 -3.5075 0.7608 2.3115 H 0 0 0 0 0 0 -3.9819 -0.9130 2.0906 H 0 0 0 0 0 0 4.7797 0.6047 -0.1008 C 0 0 0 0 0 0 4.9576 -0.4632 0.0607 H 0 0 0 0 0 0 4.7230 0.7669 -1.1819 H 0 0 0 0 0 0 2.2750 -0.0160 0.0903 C 0 0 0 0 0 0 2.1665 0.0408 -0.9959 H 0 0 0 0 0 0 2.5168 -1.0416 0.3808 H 0 0 0 0 0 0 7.2508 0.7786 0.1707 C 0 0 0 0 0 0 7.2910 -0.2546 0.5219 H 0 0 0 0 0 0 7.4488 0.7911 -0.9042 H 0 0 0 0 0 0 8.0512 1.3195 0.6805 H 0 0 0 0 0 0 5.8957 2.8458 0.1666 C 0 0 0 0 0 0 5.9410 3.0184 -0.9116 H 0 0 0 0 0 0 4.9918 3.3114 0.5587 H 0 0 0 0 0 0 6.7390 3.3574 0.6359 H 0 0 0 0 0 0 -1.2484 0.3334 1.2620 N 0 0 0 0 0 0 -2.3298 -0.3434 1.0002 N 0 0 0 0 0 0 5.9218 1.3854 0.4817 N 0 0 0 0 0 0 1.0492 0.3786 0.7138 O 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 2 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 26 1 0 0 0 22 43 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 23 32 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 44 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 45 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 46 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 35 45 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 39 45 1 0 0 0 43 44 1 0 0 0 M END $$$$ Molecule-161-Bupropion Cerius2 10300711153D 1 1.00000 34 34 0 0 0 0 0 0 0 0999 V2000 -2.2416 -2.5692 -0.4544 C 0 0 0 0 0 0 -2.5551 -1.0572 -0.3391 C 0 0 0 0 0 0 -4.0237 -0.8850 -0.5245 N 0 0 0 0 0 0 -4.6018 0.3702 -1.0940 C 0 0 0 0 0 0 -4.2564 0.4907 -2.6103 C 0 0 0 0 0 0 -4.1473 1.6479 -0.3243 C 0 0 0 0 0 0 -6.1448 0.2061 -0.9406 C 0 0 0 0 0 0 -2.0997 -0.5240 0.9808 C 0 0 0 0 0 0 -2.7222 -0.9140 1.9996 O 0 0 0 0 0 0 -1.0355 0.3939 1.1486 C 0 0 0 0 0 0 -1.0826 1.3587 2.1873 C 0 0 0 0 0 0 -0.0393 2.2848 2.3678 C 0 0 0 0 0 0 1.0760 2.2632 1.5139 C 0 0 0 0 0 0 1.1513 1.3104 0.4818 C 0 0 0 0 0 0 2.4990 1.2787 -0.5427 Cl 0 0 0 0 0 0 0.1058 0.3817 0.3065 C 0 0 0 0 0 0 -1.1699 -2.7478 -0.3427 H 0 0 0 0 0 0 -2.5493 -2.9397 -1.4346 H 0 0 0 0 0 0 -2.7740 -3.1375 0.3119 H 0 0 0 0 0 0 -2.0309 -0.5637 -1.1586 H 0 0 0 0 0 0 -4.4618 -1.0505 0.3857 H 0 0 0 0 0 0 -4.5169 -0.4308 -3.1358 H 0 0 0 0 0 0 -4.8069 1.3154 -3.0687 H 0 0 0 0 0 0 -3.1928 0.6788 -2.7607 H 0 0 0 0 0 0 -3.0825 1.8326 -0.4722 H 0 0 0 0 0 0 -4.6896 2.5274 -0.6785 H 0 0 0 0 0 0 -4.3336 1.5369 0.7460 H 0 0 0 0 0 0 -6.6745 1.0684 -1.3524 H 0 0 0 0 0 0 -6.4199 0.1099 0.1126 H 0 0 0 0 0 0 -6.4926 -0.6883 -1.4635 H 0 0 0 0 0 0 -1.8850 1.4021 2.8221 H 0 0 0 0 0 0 -0.0927 2.9755 3.1204 H 0 0 0 0 0 0 1.8298 2.9412 1.6499 H 0 0 0 0 0 0 0.1941 -0.3139 -0.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 10 1 0 0 0 16 34 1 0 0 0 M END $$$$ Molecule-162-Cimetidine Cerius2 10300711153D 1 1.00000 33 33 0 0 0 0 0 0 0 0999 V2000 -9.4604 -1.0029 0.8630 C 0 0 0 0 0 0 -8.1651 -0.5477 1.2409 N 0 0 0 0 0 0 -6.9852 -1.2065 1.1389 C 0 0 0 0 0 0 -6.7668 -2.4519 0.6497 N 0 0 0 0 0 0 -7.5774 -3.2767 0.1857 C 0 0 0 0 0 0 -8.3164 -4.0432 -0.2442 N 0 0 0 0 0 0 -5.9456 -0.4703 1.5920 N 0 0 0 0 0 0 -4.5647 -0.8498 1.6428 C 0 0 0 0 0 0 -3.7401 0.0287 0.6770 C 0 0 0 0 0 0 -1.9900 -0.4351 0.7183 S 0 0 0 0 0 0 -1.3904 0.7363 -0.5250 C 0 0 0 0 0 0 0.0473 0.5366 -0.7848 C 0 0 0 0 0 0 1.0060 1.4218 -0.4571 N 0 0 0 0 0 0 2.1787 0.9066 -0.8580 C 0 0 0 0 0 0 1.9754 -0.2842 -1.4364 N 0 0 0 0 0 0 0.6630 -0.5508 -1.4129 C 0 0 0 0 0 0 0.0307 -1.7601 -1.9650 C 0 0 0 0 0 0 -10.1868 -0.2200 1.0833 H 0 0 0 0 0 0 -9.4981 -1.2138 -0.2073 H 0 0 0 0 0 0 -9.7358 -1.8950 1.4285 H 0 0 0 0 0 0 -4.2133 -0.6978 2.6662 H 0 0 0 0 0 0 -4.4111 -1.9033 1.3930 H 0 0 0 0 0 0 -4.1207 -0.1018 -0.3389 H 0 0 0 0 0 0 -3.8401 1.0791 0.9605 H 0 0 0 0 0 0 -1.9413 0.6116 -1.4589 H 0 0 0 0 0 0 -1.5569 1.7508 -0.1573 H 0 0 0 0 0 0 3.0878 1.3585 -0.7401 H 0 0 0 0 0 0 0.7817 -2.4101 -2.4161 H 0 0 0 0 0 0 -0.4756 -2.3117 -1.1724 H 0 0 0 0 0 0 -0.6955 -1.4811 -2.7295 H 0 0 0 0 0 0 -8.1210 0.3442 1.6187 H 0 0 0 0 0 0 -6.1593 0.4172 1.9184 H 0 0 0 0 0 0 2.6636 -0.8562 -1.8115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 12 2 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END $$$$ Molecule-163-Clindamycin Cerius2 10300711153D 1 1.00000 60 61 0 0 0 0 0 0 0 0999 V2000 9.2896 -10.6117 -1.8210 C 0 0 0 0 0 0 10.0143 -10.3108 -0.4848 C 0 0 0 0 0 0 9.0699 -9.4543 0.4200 C 0 0 0 0 0 0 8.3264 -8.3958 -0.2395 O 0 0 0 0 0 0 8.7041 -8.0571 -1.5913 C 0 0 0 0 0 0 8.7661 -9.3170 -2.5365 C 0 0 0 0 0 0 7.5351 -9.6319 -3.1950 O 0 0 0 0 0 0 8.2411 -11.5474 -1.5380 O 0 0 0 0 0 0 7.9335 -6.8052 -2.1632 C 0 0 0 0 0 0 9.8634 -8.8831 1.9497 S 0 0 0 0 0 0 11.2622 -9.6750 -0.7737 O 0 0 0 0 0 0 10.6270 -7.3303 1.4288 C 0 0 0 0 0 0 8.1436 -5.4679 -1.3669 C 0 0 0 0 0 0 6.5866 -6.9522 -2.6599 N 0 0 0 0 0 0 5.4556 -7.4857 -2.1374 C 0 0 0 0 0 0 5.2149 -8.0946 -0.8003 C 0 0 0 0 0 0 4.5065 -7.4669 -2.9527 O 0 0 0 0 0 0 3.9098 -7.7179 -0.1913 N 0 0 0 0 0 0 3.6505 -8.7350 0.8519 C 0 0 0 0 0 0 4.1060 -10.0689 0.2150 C 0 0 0 0 0 0 5.1412 -9.6405 -0.8592 C 0 0 0 0 0 0 6.1283 -10.0668 -0.6737 H 0 0 0 0 0 0 4.6573 -11.1191 1.2277 C 0 0 0 0 0 0 3.6007 -11.6203 2.2493 C 0 0 0 0 0 0 4.1632 -12.6958 3.2055 C 0 0 0 0 0 0 3.7780 -6.3116 0.2783 C 0 0 0 0 0 0 7.7216 -4.2052 -2.1653 C 0 0 0 0 0 0 7.3328 -5.4161 0.1989 Cl 0 0 0 0 0 0 9.9874 -11.1275 -2.4879 H 0 0 0 0 0 0 8.2972 -10.1398 0.7765 H 0 0 0 0 0 0 9.7409 -7.7106 -1.5092 H 0 0 0 0 0 0 9.4688 -9.0706 -3.3393 H 0 0 0 0 0 0 9.8594 -6.6180 1.1363 H 0 0 0 0 0 0 11.1815 -6.9159 2.2706 H 0 0 0 0 0 0 11.3155 -7.4858 0.6010 H 0 0 0 0 0 0 9.2113 -5.3603 -1.1566 H 0 0 0 0 0 0 6.0061 -7.8115 -0.1123 H 0 0 0 0 0 0 4.2261 -8.5194 1.7595 H 0 0 0 0 0 0 2.5872 -8.7650 1.1054 H 0 0 0 0 0 0 3.2455 -10.5110 -0.3006 H 0 0 0 0 0 0 4.8074 -9.9903 -1.8418 H 0 0 0 0 0 0 5.5060 -10.6901 1.7685 H 0 0 0 0 0 0 5.0249 -11.9801 0.6615 H 0 0 0 0 0 0 2.7476 -12.0436 1.7121 H 0 0 0 0 0 0 3.2412 -10.7808 2.8497 H 0 0 0 0 0 0 3.3865 -13.0107 3.9052 H 0 0 0 0 0 0 5.0041 -12.2962 3.7760 H 0 0 0 0 0 0 4.4984 -13.5693 2.6427 H 0 0 0 0 0 0 2.7604 -6.1341 0.6319 H 0 0 0 0 0 0 4.4733 -6.0931 1.0918 H 0 0 0 0 0 0 3.9703 -5.6192 -0.5430 H 0 0 0 0 0 0 6.6468 -4.2087 -2.3582 H 0 0 0 0 0 0 8.2477 -4.1642 -3.1210 H 0 0 0 0 0 0 7.9702 -3.3007 -1.6055 H 0 0 0 0 0 0 8.4761 -6.6229 -3.0977 H 0 0 0 0 0 0 10.2421 -11.2551 0.0201 H 0 0 0 0 0 0 7.1304 -8.7755 -3.4108 H 0 0 0 0 0 0 7.7734 -11.6717 -2.3935 H 0 0 0 0 0 0 11.7061 -9.5773 0.0956 H 0 0 0 0 0 0 6.4478 -6.5857 -3.5487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 8 1 1 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 11 1 6 0 0 3 4 1 0 0 0 3 10 1 6 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 1 1 0 0 5 31 1 0 0 0 6 7 1 1 0 0 6 32 1 0 0 0 7 57 1 0 0 0 8 58 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 12 1 0 0 0 11 59 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 60 1 0 0 0 15 17 2 0 0 0 16 15 1 6 0 0 16 18 1 0 0 0 16 37 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 23 1 1 0 0 20 40 1 0 0 0 21 16 1 0 0 0 21 22 1 1 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 9 1 0 0 0 56 2 1 0 0 0 M END $$$$ Molecule-164-Acrivastine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 50 52 0 0 0 0 0 0 0 0999 V2000 2.0994 -3.0238 1.0886 C 0 0 0 0 0 0 2.0402 -3.9552 1.5076 H 0 0 0 0 0 0 0.0891 3.2311 -1.3255 C 0 0 0 0 0 0 0.2429 3.8164 -2.1504 H 0 0 0 0 0 0 -0.3435 2.9777 1.0547 C 0 0 0 0 0 0 -0.5092 3.3797 1.9814 H 0 0 0 0 0 0 0.1047 1.8318 -1.4723 C 0 0 0 0 0 0 0.2745 1.4299 -2.3985 H 0 0 0 0 0 0 -0.3282 1.5782 0.9101 C 0 0 0 0 0 0 -0.4806 0.9909 1.7348 H 0 0 0 0 0 0 3.3397 -2.3670 1.0078 C 0 0 0 0 0 0 4.1666 -2.8393 1.3730 H 0 0 0 0 0 0 0.9386 -2.4008 0.5996 C 0 0 0 0 0 0 0.0432 -2.8861 0.6842 H 0 0 0 0 0 0 -0.1355 3.8204 -0.0603 C 0 0 0 0 0 0 -0.1098 0.9916 -0.3565 C 0 0 0 0 0 0 3.4104 -1.0761 0.4333 C 0 0 0 0 0 0 1.0239 -1.1140 0.0179 C 0 0 0 0 0 0 4.5756 -0.2962 0.2911 C 0 0 0 0 0 0 4.4509 0.6409 -0.1054 H 0 0 0 0 0 0 5.8847 -0.6824 0.6365 C 0 0 0 0 0 0 6.0548 -1.6108 1.0244 H 0 0 0 0 0 0 -1.1557 -1.0934 -1.1392 C 0 0 0 0 0 0 -1.0586 -2.0992 -1.2972 H 0 0 0 0 0 0 -0.0918 -0.4120 -0.4992 C 0 0 0 0 0 0 6.9998 0.1517 0.4740 C 0 0 0 0 0 0 -0.1580 5.2911 0.1165 C 0 0 0 0 0 0 -1.1327 5.6010 0.4980 H 0 0 0 0 0 0 0.6119 5.5888 0.8308 H 0 0 0 0 0 0 0.0254 5.8205 -0.8206 H 0 0 0 0 0 0 -5.1955 -2.3928 0.1366 C 0 0 0 0 0 0 -5.2926 -3.3900 0.5737 H 0 0 0 0 0 0 -6.1338 -2.1296 -0.3610 H 0 0 0 0 0 0 -4.8458 -1.3319 1.2005 C 0 0 0 0 0 0 -5.7150 -0.7042 1.4159 H 0 0 0 0 0 0 -4.5197 -1.8090 2.1292 H 0 0 0 0 0 0 -2.4340 -0.4974 -1.6105 C 0 0 0 0 0 0 -2.4041 0.5925 -1.6004 H 0 0 0 0 0 0 -2.5787 -0.7872 -2.6541 H 0 0 0 0 0 0 -4.0392 -2.3352 -0.8738 C 0 0 0 0 0 0 -3.2318 -3.0028 -0.5576 H 0 0 0 0 0 0 -4.3747 -2.6175 -1.8749 H 0 0 0 0 0 0 -3.7003 -0.4957 0.5923 C 0 0 0 0 0 0 -3.9125 0.5743 0.6601 H 0 0 0 0 0 0 -2.7655 -0.7076 1.1205 H 0 0 0 0 0 0 2.2529 -0.5269 -0.0245 N 0 0 0 0 0 0 -3.6289 -0.9172 -0.8248 N 0 0 0 0 0 0 6.9061 1.4028 -0.0260 O 0 0 0 0 0 0 7.7189 1.9411 -0.1153 H 0 0 0 0 0 0 8.1398 -0.2481 0.7969 O 0 0 0 0 0 0 1 2 1 0 0 0 1 11 2 0 0 0 1 13 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 15 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 15 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 15 27 1 0 0 0 16 25 1 0 0 0 17 19 1 0 0 0 17 46 2 0 0 0 18 25 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 23 37 1 0 0 0 26 48 1 0 0 0 26 50 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 31 40 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 43 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 47 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 47 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 47 1 0 0 0 48 49 1 0 0 0 M END $$$$ Molecule-165-Disulfiram Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 36 35 0 0 0 0 0 0 0 0999 V2000 1.8414 -0.9331 0.4469 C 0 0 0 0 0 0 -2.0152 -0.8887 -0.0339 C 0 0 0 0 0 0 3.5618 1.7329 -0.0095 C 0 0 0 0 0 0 4.5472 1.4591 0.3671 H 0 0 0 0 0 0 3.6414 2.6979 -0.5136 H 0 0 0 0 0 0 2.8850 1.8435 0.8375 H 0 0 0 0 0 0 -2.6896 2.3927 0.3035 C 0 0 0 0 0 0 -3.2653 2.4585 1.2279 H 0 0 0 0 0 0 -1.6383 2.2551 0.5540 H 0 0 0 0 0 0 -2.7955 3.3339 -0.2391 H 0 0 0 0 0 0 -5.2914 -1.2599 0.1505 C 0 0 0 0 0 0 -6.1229 -1.5270 0.8054 H 0 0 0 0 0 0 -5.6806 -0.6760 -0.6852 H 0 0 0 0 0 0 -4.8479 -2.1771 -0.2392 H 0 0 0 0 0 0 5.1128 -1.6017 0.2466 C 0 0 0 0 0 0 5.7824 -2.4409 0.0488 H 0 0 0 0 0 0 5.6701 -0.6765 0.0982 H 0 0 0 0 0 0 4.7832 -1.6556 1.2854 H 0 0 0 0 0 0 3.0445 0.6658 -1.0036 C 0 0 0 0 0 0 2.0973 1.0056 -1.4292 H 0 0 0 0 0 0 3.7437 0.6507 -1.8449 H 0 0 0 0 0 0 3.9008 -1.6614 -0.7092 C 0 0 0 0 0 0 4.2657 -1.5530 -1.7346 H 0 0 0 0 0 0 3.4832 -2.6707 -0.6774 H 0 0 0 0 0 0 -4.2444 -0.4407 0.9393 C 0 0 0 0 0 0 -4.7466 0.4427 1.3456 H 0 0 0 0 0 0 -3.9284 -1.0121 1.8158 H 0 0 0 0 0 0 -3.1959 1.2241 -0.5715 C 0 0 0 0 0 0 -4.2313 1.4364 -0.8557 H 0 0 0 0 0 0 -2.6427 1.2274 -1.5134 H 0 0 0 0 0 0 2.8912 -0.6550 -0.4043 N 0 0 0 0 0 0 -3.1084 -0.0601 0.1109 N 0 0 0 0 0 0 1.7036 -2.3917 1.3902 S 0 0 0 0 0 0 -1.9287 -2.5065 0.6104 S 0 0 0 0 0 0 0.5013 0.1413 0.7485 S 0 0 0 0 0 0 -0.5721 -0.4683 -0.9196 S 0 0 0 0 0 0 1 31 1 0 0 0 1 33 2 0 0 0 1 35 1 0 0 0 2 32 1 0 0 0 2 34 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 32 1 0 0 0 35 36 1 0 0 0 M END $$$$ Molecule-166-Metoclopramide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 42 42 0 0 0 0 0 0 0 0999 V2000 -2.7771 -1.3265 0.0819 C 0 0 0 0 0 0 -2.0406 -2.0382 0.0688 H 0 0 0 0 0 0 -4.8289 0.5786 0.0813 C 0 0 0 0 0 0 -5.5843 1.2661 0.0821 H 0 0 0 0 0 0 -2.4367 0.0496 0.0973 C 0 0 0 0 0 0 -5.1530 -0.7905 0.0644 C 0 0 0 0 0 0 -3.4836 1.0118 0.1032 C 0 0 0 0 0 0 -4.1192 -1.7507 0.0675 C 0 0 0 0 0 0 -1.0757 0.4279 0.1000 C 0 0 0 0 0 0 5.1214 1.4155 0.1916 C 0 0 0 0 0 0 5.9816 0.7648 0.0318 H 0 0 0 0 0 0 5.4142 2.4393 -0.0492 H 0 0 0 0 0 0 4.8367 1.3717 1.2446 H 0 0 0 0 0 0 4.3676 -2.7043 0.0249 C 0 0 0 0 0 0 3.3889 -3.1432 0.2209 H 0 0 0 0 0 0 5.0084 -3.4726 -0.4121 H 0 0 0 0 0 0 4.8049 -2.3812 0.9715 H 0 0 0 0 0 0 1.2471 -0.0388 0.8343 C 0 0 0 0 0 0 1.6551 -0.5511 1.7083 H 0 0 0 0 0 0 1.4326 1.0299 0.9645 H 0 0 0 0 0 0 3.9298 0.9887 -0.6936 C 0 0 0 0 0 0 3.1460 1.7362 -0.5446 H 0 0 0 0 0 0 4.2166 1.0388 -1.7484 H 0 0 0 0 0 0 4.2550 -1.5039 -0.9404 C 0 0 0 0 0 0 5.2768 -1.1838 -1.1606 H 0 0 0 0 0 0 3.8153 -1.8309 -1.8876 H 0 0 0 0 0 0 1.9613 -0.5735 -0.4322 C 0 0 0 0 0 0 1.6968 -1.6305 -0.5235 H 0 0 0 0 0 0 1.5694 -0.0737 -1.3232 H 0 0 0 0 0 0 -4.0106 3.4940 0.1673 C 0 0 0 0 0 0 -4.6579 3.4808 1.0456 H 0 0 0 0 0 0 -3.3833 4.3847 0.2068 H 0 0 0 0 0 0 -4.6184 3.5324 -0.7382 H 0 0 0 0 0 0 -0.1599 -0.2930 0.7956 N 0 0 0 0 0 0 -0.4817 -1.0587 1.2957 H 0 0 0 0 0 0 -6.4507 -1.1487 0.0470 N 0 0 0 0 0 0 -7.1456 -0.4714 0.0454 H 0 0 0 0 0 0 -6.6984 -2.0872 0.0356 H 0 0 0 0 0 0 3.4492 -0.3890 -0.3391 N 0 0 0 0 0 0 -0.6980 1.4260 -0.5592 O 0 0 0 0 0 0 -3.1645 2.3390 0.1519 O 0 0 0 0 0 0 -4.4482 -3.4157 0.0495 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 8 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 6 8 2 0 0 0 6 36 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 34 1 0 0 0 9 40 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 18 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 39 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 39 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 41 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END $$$$ Molecule-167-Misoprostol Cerius2 10300711153D 1 1.00000 65 65 0 0 0 0 0 0 0 0999 V2000 4.2000 -1.5434 0.5462 C 0 0 0 0 0 0 3.2500 -1.3962 -0.6779 C 0 0 0 0 0 0 2.1147 -2.3835 -0.3500 C 0 0 0 0 0 0 2.8058 -3.4343 0.3419 C 0 0 0 0 0 0 4.0984 -3.0658 0.8847 C 0 0 0 0 0 0 7.5480 0.0506 -0.5534 C 0 0 0 0 0 0 8.4587 -0.5424 -1.6843 C 0 0 0 0 0 0 9.6249 0.2914 -1.6718 O 0 0 0 0 0 0 9.0158 -1.9869 -1.4063 C 0 0 0 0 0 0 8.0638 -3.1630 -1.0342 C 0 0 0 0 0 0 7.0313 -3.6421 -2.0897 C 0 0 0 0 0 0 7.6468 -4.1507 -3.4131 C 0 0 0 0 0 0 6.1559 -0.3875 -0.5448 C 0 0 0 0 0 0 5.5829 -1.0593 0.4695 C 0 0 0 0 0 0 4.2637 -3.3761 2.4100 C 0 0 0 0 0 0 4.4365 -4.8719 2.8114 C 0 0 0 0 0 0 5.7321 -5.5664 2.2860 C 0 0 0 0 0 0 5.5141 -6.4898 1.0522 C 0 0 0 0 0 0 6.8269 -6.9893 0.3854 C 0 0 0 0 0 0 7.6557 -7.9831 1.2479 C 0 0 0 0 0 0 8.8918 -8.4931 0.6174 C 0 0 0 0 0 0 9.6335 -9.3932 1.3170 O 0 0 0 0 0 0 9.2630 -8.1148 -0.5196 O 0 0 0 0 0 0 10.8565 -9.9991 0.8850 C 0 0 0 0 0 0 3.8521 -1.7911 -1.9146 O 0 0 0 0 0 0 2.3321 -4.5585 0.4222 O 0 0 0 0 0 0 3.7402 -0.9718 1.3626 H 0 0 0 0 0 0 1.3772 -1.9281 0.3162 H 0 0 0 0 0 0 1.6158 -2.7477 -1.2521 H 0 0 0 0 0 0 8.0302 -0.1425 0.4098 H 0 0 0 0 0 0 7.5196 1.1389 -0.6636 H 0 0 0 0 0 0 9.6249 -2.2993 -2.2580 H 0 0 0 0 0 0 9.7097 -1.9033 -0.5631 H 0 0 0 0 0 0 7.5344 -2.9128 -0.1159 H 0 0 0 0 0 0 8.6951 -4.0227 -0.7898 H 0 0 0 0 0 0 6.3167 -2.8496 -2.2996 H 0 0 0 0 0 0 6.4612 -4.4663 -1.6535 H 0 0 0 0 0 0 8.3630 -4.9510 -3.2170 H 0 0 0 0 0 0 6.8577 -4.5414 -4.0584 H 0 0 0 0 0 0 8.1524 -3.3429 -3.9426 H 0 0 0 0 0 0 5.6098 -0.1470 -1.3353 H 0 0 0 0 0 0 6.1503 -1.2495 1.2634 H 0 0 0 0 0 0 3.3960 -2.9785 2.9460 H 0 0 0 0 0 0 5.1366 -2.8396 2.7895 H 0 0 0 0 0 0 4.4668 -4.8964 3.9053 H 0 0 0 0 0 0 3.5519 -5.4431 2.5227 H 0 0 0 0 0 0 6.4870 -4.8112 2.0515 H 0 0 0 0 0 0 6.1373 -6.1817 3.0937 H 0 0 0 0 0 0 4.9453 -5.9489 0.2939 H 0 0 0 0 0 0 4.9107 -7.3518 1.3505 H 0 0 0 0 0 0 6.5589 -7.4864 -0.5518 H 0 0 0 0 0 0 7.4487 -6.1268 0.1338 H 0 0 0 0 0 0 7.9493 -7.4963 2.1791 H 0 0 0 0 0 0 7.0289 -8.8427 1.4953 H 0 0 0 0 0 0 11.2105 -10.6761 1.6627 H 0 0 0 0 0 0 10.6942 -10.5685 -0.0321 H 0 0 0 0 0 0 11.6164 -9.2356 0.7086 H 0 0 0 0 0 0 10.2239 -0.0853 -2.3510 H 0 0 0 0 0 0 3.1581 -1.6723 -2.5984 H 0 0 0 0 0 0 4.8622 -3.6001 0.3154 H 0 0 0 0 0 0 2.8743 -0.3724 -0.7695 H 0 0 0 0 0 0 7.8792 -0.3462 -3.1176 C 0 0 0 0 0 0 8.5972 -0.6750 -3.8716 H 0 0 0 0 0 0 6.9574 -0.9024 -3.2636 H 0 0 0 0 0 0 7.6629 0.7096 -3.2953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 26 2 0 0 0 5 1 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 1 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 59 1 0 0 0 60 5 1 0 0 0 61 2 1 0 0 0 62 7 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 65 1 0 0 0 M END $$$$ Molecule-168-Moricizine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 55 58 0 0 0 0 0 0 0 0999 V2000 -1.5964 -4.4480 3.4836 C 0 0 0 0 0 0 -1.7454 -4.6031 4.4833 H 0 0 0 0 0 0 -1.6900 -5.5245 2.5840 C 0 0 0 0 0 0 -1.9133 -6.4609 2.9293 H 0 0 0 0 0 0 -1.2965 -3.1577 3.0097 C 0 0 0 0 0 0 -1.2186 -2.3872 3.6771 H 0 0 0 0 0 0 1.3389 -0.7253 0.5395 C 0 0 0 0 0 0 1.2773 -0.0824 1.3334 H 0 0 0 0 0 0 2.5628 -1.6253 -1.3560 C 0 0 0 0 0 0 3.3630 -1.6230 -1.9897 H 0 0 0 0 0 0 -1.4683 -5.3157 1.2110 C 0 0 0 0 0 0 -1.5266 -6.1070 0.5658 H 0 0 0 0 0 0 1.5243 -2.5433 -1.5933 C 0 0 0 0 0 0 1.6027 -3.2028 -2.3717 H 0 0 0 0 0 0 2.5002 -0.7268 -0.2646 C 0 0 0 0 0 0 -1.0973 -2.9240 1.6283 C 0 0 0 0 0 0 0.2736 -1.6241 0.3018 C 0 0 0 0 0 0 -1.1588 -4.0269 0.7328 C 0 0 0 0 0 0 0.3971 -2.5660 -0.7517 C 0 0 0 0 0 0 -1.6719 -0.6156 1.3338 C 0 0 0 0 0 0 4.8101 0.0800 -0.1522 C 0 0 0 0 0 0 7.3850 2.6146 0.8418 C 0 0 0 0 0 0 6.8989 3.4466 0.3289 H 0 0 0 0 0 0 7.0987 2.6311 1.8950 H 0 0 0 0 0 0 8.4670 2.7378 0.7679 H 0 0 0 0 0 0 -1.6952 0.6532 0.5491 C 0 0 0 0 0 0 -0.6963 1.0740 0.4464 H 0 0 0 0 0 0 -2.2826 1.3936 1.0962 H 0 0 0 0 0 0 -2.3273 0.4452 -0.8567 C 0 0 0 0 0 0 -1.6332 -0.1774 -1.4289 H 0 0 0 0 0 0 -3.2628 -0.1172 -0.7639 H 0 0 0 0 0 0 -3.6457 2.6073 -0.9942 C 0 0 0 0 0 0 -3.1630 3.1933 -0.2089 H 0 0 0 0 0 0 -4.4432 2.0185 -0.5314 H 0 0 0 0 0 0 -2.7694 1.5258 -3.0760 C 0 0 0 0 0 0 -3.6749 0.9378 -3.2565 H 0 0 0 0 0 0 -1.9228 0.9750 -3.4958 H 0 0 0 0 0 0 6.9629 1.2808 0.2009 C 0 0 0 0 0 0 7.2625 1.2727 -0.8506 H 0 0 0 0 0 0 7.4617 0.4562 0.7175 H 0 0 0 0 0 0 -4.2995 3.6050 -1.9913 C 0 0 0 0 0 0 -5.1816 3.1554 -2.4580 H 0 0 0 0 0 0 -4.6273 4.5008 -1.4595 H 0 0 0 0 0 0 -2.8876 2.8911 -3.8176 C 0 0 0 0 0 0 -1.9060 3.1799 -4.1990 H 0 0 0 0 0 0 -3.5539 2.7828 -4.6772 H 0 0 0 0 0 0 3.4801 0.1525 0.0720 N 0 0 0 0 0 0 3.2016 0.9318 0.5757 H 0 0 0 0 0 0 -0.8244 -1.6795 1.1182 N 0 0 0 0 0 0 -2.5927 1.7209 -1.6039 N 0 0 0 0 0 0 -2.5915 -0.7054 2.1850 O 0 0 0 0 0 0 5.3714 -0.8897 -0.7136 O 0 0 0 0 0 0 5.5413 1.1298 0.3027 O 0 0 0 0 0 0 -3.3521 3.9904 -3.0013 O 0 0 0 0 0 0 -0.8254 -3.7963 -0.9694 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 47 1 0 0 0 16 18 2 0 0 0 16 49 1 0 0 0 17 19 2 0 0 0 17 49 1 0 0 0 18 55 1 0 0 0 19 55 1 0 0 0 20 26 1 0 0 0 20 49 1 0 0 0 20 51 2 0 0 0 21 47 1 0 0 0 21 52 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 38 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 50 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 41 1 0 0 0 32 50 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 44 1 0 0 0 35 50 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 53 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 54 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 54 1 0 0 0 47 48 1 0 0 0 M END $$$$ Molecule-169-Moxonidine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 28 29 0 0 0 0 0 0 0 0999 V2000 -0.3748 -0.2603 -0.4929 C 0 0 0 0 0 0 -1.4334 0.6240 -0.1763 C 0 0 0 0 0 0 -0.6626 -1.6475 -0.4175 C 0 0 0 0 0 0 -2.8703 -1.2007 0.3323 C 0 0 0 0 0 0 2.0245 -0.0352 -0.3703 C 0 0 0 0 0 0 -4.1818 -1.6802 0.7873 C 0 0 0 0 0 0 -4.3808 -1.3015 1.7907 H 0 0 0 0 0 0 -4.9572 -1.3217 0.1092 H 0 0 0 0 0 0 -4.2132 -2.7710 0.8112 H 0 0 0 0 0 0 3.6962 -0.9132 0.8948 C 0 0 0 0 0 0 4.0718 -1.9285 0.7472 H 0 0 0 0 0 0 3.8982 -0.5901 1.9186 H 0 0 0 0 0 0 4.2927 0.0690 -0.1382 C 0 0 0 0 0 0 4.8001 0.9064 0.3470 H 0 0 0 0 0 0 4.9764 -0.4343 -0.8264 H 0 0 0 0 0 0 -2.2150 2.9893 0.0164 C 0 0 0 0 0 0 -2.5319 2.9278 1.0591 H 0 0 0 0 0 0 -1.7617 3.9654 -0.1572 H 0 0 0 0 0 0 -3.0845 2.8831 -0.6349 H 0 0 0 0 0 0 -2.6327 0.1292 0.2304 N 0 0 0 0 0 0 -1.8836 -2.0677 -0.0024 N 0 0 0 0 0 0 2.3047 -0.8701 0.6392 N 0 0 0 0 0 0 0.8150 0.2663 -0.8792 N 0 0 0 0 0 0 0.7889 0.9762 -1.5385 H 0 0 0 0 0 0 3.1463 0.5215 -0.8273 N 0 0 0 0 0 0 3.1676 1.1646 -1.5522 H 0 0 0 0 0 0 -1.2504 1.9712 -0.2713 O 0 0 0 0 0 0 0.4167 -2.8656 -0.8831 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 23 1 0 0 0 2 20 2 0 0 0 2 27 1 0 0 0 3 21 1 0 0 0 3 28 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 4 21 2 0 0 0 5 22 2 0 0 0 5 23 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 27 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 M END $$$$ Molecule-170-Nitrendipine Cerius2 10300711153D 1 1.00000 46 47 0 0 0 0 0 0 0 0999 V2000 -4.5917 2.0379 -2.8782 C 0 0 0 0 0 0 -4.5929 0.9230 -1.8131 C 0 0 0 0 0 0 -3.2672 0.5843 -1.3799 O 0 0 0 0 0 0 -2.4061 1.3181 -0.6179 C 0 0 0 0 0 0 -2.8074 2.4356 -0.2191 O 0 0 0 0 0 0 -1.1190 0.8026 -0.3066 C 0 0 0 0 0 0 -0.1468 1.5017 0.4595 C 0 0 0 0 0 0 -0.3629 2.8157 1.1150 C 0 0 0 0 0 0 1.0883 0.9732 0.6304 N 0 0 0 0 0 0 1.5479 -0.1814 0.0923 C 0 0 0 0 0 0 0.6858 -0.9892 -0.6979 C 0 0 0 0 0 0 -0.7609 -0.5753 -0.8049 C 0 0 0 0 0 0 -1.6211 -1.5937 -0.1066 C 0 0 0 0 0 0 -2.5552 -2.3730 -0.8277 C 0 0 0 0 0 0 -3.3586 -3.3212 -0.1754 C 0 0 0 0 0 0 -3.2402 -3.5067 1.2119 C 0 0 0 0 0 0 -2.3179 -2.7509 1.9788 C 0 0 0 0 0 0 -1.5196 -1.7994 1.2921 C 0 0 0 0 0 0 -2.2020 -2.9325 3.3285 N 0 3 0 0 0 0 -1.4057 -2.3277 3.9979 O 0 5 0 0 0 0 -2.8867 -3.7113 3.9391 O 0 0 0 0 0 0 1.1022 -2.1647 -1.3789 C 0 0 0 0 0 0 2.2735 -2.6071 -1.3269 O 0 0 0 0 0 0 0.2106 -2.8632 -2.1378 O 0 0 0 0 0 0 0.4566 -4.0617 -2.8811 C 0 0 0 0 0 0 2.9676 -0.4927 0.3934 C 0 0 0 0 0 0 -5.6089 2.2131 -3.2336 H 0 0 0 0 0 0 -3.9682 1.7439 -3.7244 H 0 0 0 0 0 0 -4.2043 2.9676 -2.4595 H 0 0 0 0 0 0 -5.0367 0.0258 -2.2495 H 0 0 0 0 0 0 -5.2028 1.2196 -0.9559 H 0 0 0 0 0 0 0.5144 3.1456 1.6762 H 0 0 0 0 0 0 -0.5773 3.5767 0.3633 H 0 0 0 0 0 0 -1.1961 2.7485 1.8162 H 0 0 0 0 0 0 1.7116 1.4823 1.1738 H 0 0 0 0 0 0 -0.9744 -0.5552 -1.8802 H 0 0 0 0 0 0 -2.6585 -2.2551 -1.8390 H 0 0 0 0 0 0 -4.0302 -3.8772 -0.7110 H 0 0 0 0 0 0 -3.8387 -4.2056 1.6599 H 0 0 0 0 0 0 -0.8458 -1.2390 1.8209 H 0 0 0 0 0 0 1.2263 -3.8861 -3.6341 H 0 0 0 0 0 0 0.7773 -4.8621 -2.2121 H 0 0 0 0 0 0 -0.4640 -4.3652 -3.3798 H 0 0 0 0 0 0 3.4235 0.2542 1.0475 H 0 0 0 0 0 0 3.0373 -1.4581 0.8972 H 0 0 0 0 0 0 3.5477 -0.5188 -0.5301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 6 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 13 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M CHG 2 19 1 20 -1 M END $$$$ Molecule-171-Trovafloxacin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 45 49 0 0 0 0 0 0 0 0999 V2000 -0.8199 -3.1191 0.0809 C 0 0 0 0 0 0 -1.0548 -4.1157 0.0658 H 0 0 0 0 0 0 -1.0051 3.4306 -1.2895 C 0 0 0 0 0 0 -0.5726 3.8380 -2.1217 H 0 0 0 0 0 0 -1.7733 3.6462 1.0137 C 0 0 0 0 0 0 -1.8982 4.2142 1.8548 H 0 0 0 0 0 0 -1.4303 2.0903 -1.3055 C 0 0 0 0 0 0 -1.3009 1.5320 -2.1532 H 0 0 0 0 0 0 -1.8360 -2.1465 -0.0694 C 0 0 0 0 0 0 -1.1745 4.2070 -0.1290 C 0 0 0 0 0 0 -2.1979 2.3046 1.0021 C 0 0 0 0 0 0 0.5266 -2.7442 0.2548 C 0 0 0 0 0 0 -2.0255 1.5137 -0.1605 C 0 0 0 0 0 0 -1.4578 -0.7829 -0.0441 C 0 0 0 0 0 0 0.8801 -1.3680 0.2828 C 0 0 0 0 0 0 -4.1826 -1.4440 -0.3837 C 0 0 0 0 0 0 -3.7220 -0.1048 -0.3495 C 0 0 0 0 0 0 -4.4035 0.6582 -0.4500 H 0 0 0 0 0 0 -3.2052 -2.4629 -0.2416 C 0 0 0 0 0 0 -5.5615 -1.7189 -0.5541 C 0 0 0 0 0 0 4.5196 -0.6703 0.7443 C 0 0 0 0 0 0 5.2357 -0.7944 1.5610 H 0 0 0 0 0 0 3.9268 0.7401 0.6738 C 0 0 0 0 0 0 4.3101 1.4043 1.4529 H 0 0 0 0 0 0 4.8937 0.2605 -0.4178 C 0 0 0 0 0 0 4.4483 0.0224 -1.3865 H 0 0 0 0 0 0 3.3356 -1.6394 0.6136 C 0 0 0 0 0 0 3.5029 -2.2890 -0.2494 H 0 0 0 0 0 0 3.2731 -2.2448 1.5217 H 0 0 0 0 0 0 2.4121 0.5534 0.5071 C 0 0 0 0 0 0 1.8997 1.0026 1.3623 H 0 0 0 0 0 0 2.0875 1.0536 -0.4094 H 0 0 0 0 0 0 -0.7794 5.4485 -0.1131 F 0 0 0 0 0 0 -2.7413 1.8076 2.0819 F 0 0 0 0 0 0 1.3956 -3.7112 0.3860 F 0 0 0 0 0 0 -0.1418 -0.4813 0.1297 N 0 0 0 0 0 0 6.2452 0.8257 -0.3772 N 0 0 0 0 0 0 6.8649 0.1544 -0.8368 H 0 0 0 0 0 0 6.2374 1.6664 -0.9590 H 0 0 0 0 0 0 -2.3982 0.2032 -0.1872 N 0 0 0 0 0 0 2.1453 -0.8575 0.4511 N 0 0 0 0 0 0 -6.0812 -2.9655 -0.5748 O 0 0 0 0 0 0 -7.0468 -3.0784 -0.6969 H 0 0 0 0 0 0 -3.5345 -3.6724 -0.2662 O 0 0 0 0 0 0 -6.4133 -0.8125 -0.7001 O 0 0 0 0 0 0 1 2 1 0 0 0 1 9 1 0 0 0 1 12 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 5 11 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 9 14 2 0 0 0 9 19 1 0 0 0 10 33 1 0 0 0 11 13 2 0 0 0 11 34 1 0 0 0 12 15 1 0 0 0 12 35 1 0 0 0 13 40 1 0 0 0 14 36 1 0 0 0 14 40 1 0 0 0 15 36 2 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 44 2 0 0 0 20 42 1 0 0 0 20 45 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 30 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 41 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 41 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 42 43 1 0 0 0 M END $$$$ Molecule-172-Dihydrocodeine Cerius2 10300711153D 1 1.00000 45 49 0 0 0 0 0 0 0 0999 V2000 -1.7823 -5.8802 1.7172 C 0 0 0 0 0 0 -1.2380 -4.5694 1.5343 O 0 0 0 0 0 0 -1.8458 -3.4600 1.0266 C 0 0 0 0 0 0 -3.1825 -3.4301 0.5542 C 0 0 0 0 0 0 -3.7227 -2.2593 -0.0260 C 0 0 0 0 0 0 -2.9530 -1.0757 -0.1022 C 0 0 0 0 0 0 -3.3899 0.1218 -0.8723 C 0 0 0 0 0 0 -2.3692 1.3199 -0.8654 C 0 0 0 0 0 0 -0.8679 0.8434 -0.7552 C 0 0 0 0 0 0 -0.3306 0.0589 -2.0037 C 0 0 0 0 0 0 0.8264 -0.9450 -1.7061 C 0 0 0 0 0 0 1.5645 -0.6723 -0.3698 C 0 0 0 0 0 0 2.6196 -1.6166 -0.1933 O 0 0 0 0 0 0 0.5966 -0.7042 0.8511 C 0 0 0 0 0 0 0.2079 -2.0501 1.1903 O 0 0 0 0 0 0 -1.1014 -2.2673 0.9465 C 0 0 0 0 0 0 -1.6730 -1.0904 0.4863 C 0 0 0 0 0 0 -0.7575 0.0625 0.6008 C 0 0 0 0 0 0 -1.1789 0.9740 1.8262 C 0 0 0 0 0 0 -1.8453 2.3239 1.4399 C 0 0 0 0 0 0 -2.7831 2.2009 0.2865 N 0 0 0 0 0 0 -3.4590 3.4752 -0.0873 C 0 0 0 0 0 0 2.0271 0.3174 -0.4283 H 0 0 0 0 0 0 1.1445 -0.3070 1.7091 H 0 0 0 0 0 0 -2.4683 1.8625 -1.8128 H 0 0 0 0 0 0 -0.2342 1.7335 -0.6767 H 0 0 0 0 0 0 -1.0156 -6.5213 2.1527 H 0 0 0 0 0 0 -2.6372 -5.8444 2.3945 H 0 0 0 0 0 0 -2.0900 -6.3018 0.7588 H 0 0 0 0 0 0 -3.7630 -4.2686 0.6047 H 0 0 0 0 0 0 -4.6704 -2.2801 -0.4108 H 0 0 0 0 0 0 -3.5381 -0.1956 -1.9077 H 0 0 0 0 0 0 -4.3653 0.4474 -0.4999 H 0 0 0 0 0 0 -1.1397 -0.4981 -2.4812 H 0 0 0 0 0 0 0.0153 0.7891 -2.7418 H 0 0 0 0 0 0 0.4217 -1.9609 -1.6745 H 0 0 0 0 0 0 1.5502 -0.9153 -2.5253 H 0 0 0 0 0 0 -1.8607 0.4362 2.4935 H 0 0 0 0 0 0 -0.3092 1.2327 2.4345 H 0 0 0 0 0 0 -2.3826 2.7082 2.3118 H 0 0 0 0 0 0 -1.0640 3.0493 1.1914 H 0 0 0 0 0 0 -3.8982 3.9526 0.7911 H 0 0 0 0 0 0 -2.7486 4.1667 -0.5458 H 0 0 0 0 0 0 -4.2683 3.2819 -0.7943 H 0 0 0 0 0 0 2.1622 -2.4709 -0.0298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 3 1 0 0 0 16 17 2 0 0 0 17 6 1 0 0 0 17 18 1 0 0 0 18 9 1 0 0 0 18 14 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 8 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 12 1 0 0 0 24 14 1 0 0 0 25 8 1 0 0 0 26 9 1 0 0 0 M END $$$$ Molecule-173-Sultopride Cerius2 10300711153D 1 1.00000 50 51 0 0 0 0 0 0 0 0999 V2000 -5.0478 3.6019 0.2302 C 0 0 0 0 0 0 -6.2298 2.6715 0.5850 C 0 0 0 0 0 0 -6.0449 1.2733 0.0737 N 0 0 0 0 0 0 -7.2846 0.4541 0.0571 C 0 0 0 0 0 0 -7.2633 -0.3425 1.3668 C 0 0 0 0 0 0 -5.7765 -0.6800 1.5399 C 0 0 0 0 0 0 -5.0130 0.4478 0.7872 C 0 0 0 0 0 0 -3.9583 -0.1007 -0.2160 C 0 0 0 0 0 0 -3.3165 0.9644 -0.9246 N 0 0 0 0 0 0 -1.9965 1.1810 -1.1248 C 0 0 0 0 0 0 -1.7346 2.2696 -1.6850 O 0 0 0 0 0 0 -0.9258 0.3393 -0.7606 C 0 0 0 0 0 0 0.1480 0.8859 -0.0155 C 0 0 0 0 0 0 1.2540 0.0953 0.3592 C 0 0 0 0 0 0 1.2765 -1.2657 -0.0066 C 0 0 0 0 0 0 0.2231 -1.8176 -0.7538 C 0 0 0 0 0 0 -0.8758 -1.0240 -1.1529 C 0 0 0 0 0 0 -1.8815 -1.5258 -1.9287 O 0 0 0 0 0 0 -2.0580 -2.8439 -2.4599 C 0 0 0 0 0 0 2.5916 0.8017 1.2340 S 0 0 0 0 0 0 3.4120 -0.3233 2.0024 O 0 0 0 0 0 0 2.0642 1.8469 2.3110 O 0 0 0 0 0 0 3.6911 1.6759 0.0946 C 0 0 0 0 0 0 4.2595 0.7693 -1.0183 C 0 0 0 0 0 0 -5.2590 4.6149 0.5779 H 0 0 0 0 0 0 -4.1246 3.2646 0.7019 H 0 0 0 0 0 0 -4.9071 3.6293 -0.8519 H 0 0 0 0 0 0 -6.3807 2.6708 1.6687 H 0 0 0 0 0 0 -7.1189 3.1158 0.1280 H 0 0 0 0 0 0 -8.2044 1.0391 -0.0320 H 0 0 0 0 0 0 -7.2416 -0.2304 -0.7957 H 0 0 0 0 0 0 -7.6119 0.2846 2.1927 H 0 0 0 0 0 0 -7.8846 -1.2398 1.3059 H 0 0 0 0 0 0 -5.5113 -0.7101 2.6005 H 0 0 0 0 0 0 -5.5762 -1.6651 1.1076 H 0 0 0 0 0 0 -4.4693 1.0377 1.5336 H 0 0 0 0 0 0 -3.2413 -0.7145 0.3347 H 0 0 0 0 0 0 -4.4554 -0.7352 -0.9534 H 0 0 0 0 0 0 0.1253 1.8742 0.2575 H 0 0 0 0 0 0 2.0629 -1.8651 0.2589 H 0 0 0 0 0 0 0.2703 -2.8041 -1.0132 H 0 0 0 0 0 0 -2.1287 -3.5735 -1.6515 H 0 0 0 0 0 0 -1.2265 -3.1022 -3.1175 H 0 0 0 0 0 0 -2.9826 -2.8687 -3.0368 H 0 0 0 0 0 0 3.1351 2.4985 -0.3590 H 0 0 0 0 0 0 4.5155 2.0965 0.6732 H 0 0 0 0 0 0 4.9406 1.3446 -1.6481 H 0 0 0 0 0 0 4.8102 -0.0676 -0.5843 H 0 0 0 0 0 0 3.4552 0.3803 -1.6454 H 0 0 0 0 0 0 -3.9035 1.6375 -1.2985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 3 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 12 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M END $$$$ Molecule-174-Tenidap Cerius2 10300711153D 1 1.00000 30 32 0 0 0 0 0 0 0 0999 V2000 -3.2216 -3.4446 -0.9797 N 0 0 0 0 0 0 -2.0090 -2.9748 -0.6517 C 0 0 0 0 0 0 -1.1285 -3.8599 -0.5958 O 0 0 0 0 0 0 -1.7569 -1.6554 -0.4001 N 0 0 0 0 0 0 -2.6059 -0.6234 -0.6456 C 0 0 0 0 0 0 -3.7122 -0.7374 -1.2242 O 0 0 0 0 0 0 -2.0552 0.6062 -0.2571 C 0 0 0 0 0 0 -2.6293 1.8962 -0.3642 C 0 0 0 0 0 0 -1.7699 2.9344 -0.5151 O 0 0 0 0 0 0 -4.0076 2.2099 -0.3337 C 0 0 0 0 0 0 -5.0328 1.4091 0.1824 C 0 0 0 0 0 0 -6.2878 1.9864 0.0725 C 0 0 0 0 0 0 -6.2246 3.2452 -0.5017 C 0 0 0 0 0 0 -4.6157 3.7495 -0.8922 S 0 0 0 0 0 0 -0.7774 0.2794 0.2061 C 0 0 0 0 0 0 0.2527 1.0916 0.7297 C 0 0 0 0 0 0 1.4563 0.4920 1.1526 C 0 0 0 0 0 0 2.7073 1.4483 1.7754 Cl 0 0 0 0 0 0 1.6167 -0.9060 1.0625 C 0 0 0 0 0 0 0.5796 -1.7110 0.5518 C 0 0 0 0 0 0 -0.6255 -1.1110 0.1184 C 0 0 0 0 0 0 -3.3446 -4.3917 -1.1423 H 0 0 0 0 0 0 -3.9661 -2.8335 -1.0571 H 0 0 0 0 0 0 -2.0992 3.8553 -0.5962 H 0 0 0 0 0 0 -4.8935 0.4985 0.6222 H 0 0 0 0 0 0 -7.1530 1.5402 0.3830 H 0 0 0 0 0 0 -7.0457 3.8272 -0.6729 H 0 0 0 0 0 0 0.1367 2.1018 0.8144 H 0 0 0 0 0 0 2.4879 -1.3448 1.3711 H 0 0 0 0 0 0 0.7190 -2.7196 0.5071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 10 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 4 1 0 0 0 21 15 1 0 0 0 M END $$$$ Molecule-175-Almitrine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 64 67 0 0 0 0 0 0 0 0999 V2000 -5.7875 0.8834 0.9766 C 0 0 0 0 0 0 -5.8126 0.0325 1.5386 H 0 0 0 0 0 0 -4.9684 2.2101 -0.8798 C 0 0 0 0 0 0 -4.3638 2.3418 -1.6947 H 0 0 0 0 0 0 -3.3913 -1.1589 1.7188 C 0 0 0 0 0 0 -3.2392 -0.2446 2.1488 H 0 0 0 0 0 0 -3.9946 -2.5543 -0.1733 C 0 0 0 0 0 0 -4.2715 -2.6762 -1.1506 H 0 0 0 0 0 0 -6.6879 1.9112 1.3137 C 0 0 0 0 0 0 -7.3180 1.7960 2.1108 H 0 0 0 0 0 0 -5.8702 3.2383 -0.5492 C 0 0 0 0 0 0 -5.9027 4.0912 -1.1128 H 0 0 0 0 0 0 -3.2303 -2.3058 2.5171 C 0 0 0 0 0 0 -2.9553 -2.2106 3.4975 H 0 0 0 0 0 0 -3.8348 -3.7042 0.6222 C 0 0 0 0 0 0 -3.9971 -4.6304 0.2198 H 0 0 0 0 0 0 -4.8868 1.0179 -0.1129 C 0 0 0 0 0 0 -3.7675 -1.2576 0.3552 C 0 0 0 0 0 0 -6.7267 3.0924 0.5543 C 0 0 0 0 0 0 -3.4471 -3.5806 1.9674 C 0 0 0 0 0 0 3.6920 0.1604 -1.5983 C 0 0 0 0 0 0 3.4150 1.1724 0.5078 C 0 0 0 0 0 0 1.5537 0.9676 -0.9526 C 0 0 0 0 0 0 6.7811 -2.5884 -3.7489 C 0 0 0 0 0 0 7.0881 -2.9427 -4.6234 H 0 0 0 0 0 0 6.8423 -3.1777 -2.9529 H 0 0 0 0 0 0 5.6761 1.4081 4.5760 C 0 0 0 0 0 0 5.8446 0.4303 4.5635 H 0 0 0 0 0 0 5.7517 1.8892 5.4406 H 0 0 0 0 0 0 6.2958 -1.3434 -3.6607 C 0 0 0 0 0 0 6.2562 -0.7955 -4.4909 H 0 0 0 0 0 0 5.3515 2.0755 3.4613 C 0 0 0 0 0 0 5.1927 3.0556 3.5309 H 0 0 0 0 0 0 -3.8946 -0.0391 -0.5235 C 0 0 0 0 0 0 -4.3190 -0.3686 -1.4784 H 0 0 0 0 0 0 5.8265 -0.7402 -2.4287 C 0 0 0 0 0 0 5.9854 -1.3981 -1.5679 H 0 0 0 0 0 0 6.3890 0.1823 -2.2597 H 0 0 0 0 0 0 5.2198 1.4596 2.1555 C 0 0 0 0 0 0 5.8982 1.9676 1.4641 H 0 0 0 0 0 0 5.4887 0.3983 2.1777 H 0 0 0 0 0 0 -0.6073 2.0600 -0.4348 C 0 0 0 0 0 0 -1.0142 2.8413 -1.0840 H 0 0 0 0 0 0 -0.0683 2.5707 0.3672 H 0 0 0 0 0 0 -0.4668 0.4709 -2.2923 C 0 0 0 0 0 0 0.1692 -0.2263 -2.8444 H 0 0 0 0 0 0 -0.8380 1.2039 -3.0150 H 0 0 0 0 0 0 -1.7766 1.2610 0.1909 C 0 0 0 0 0 0 -1.3546 0.5521 0.9070 H 0 0 0 0 0 0 -2.4215 1.9565 0.7328 H 0 0 0 0 0 0 -1.6656 -0.3305 -1.7219 C 0 0 0 0 0 0 -2.2304 -0.7402 -2.5637 H 0 0 0 0 0 0 -1.2854 -1.1679 -1.1292 H 0 0 0 0 0 0 -7.5584 4.0463 0.8687 F 0 0 0 0 0 0 -3.2884 -4.6447 2.7034 F 0 0 0 0 0 0 4.2061 0.5680 -0.4121 N 0 0 0 0 0 0 2.3780 0.3644 -1.8522 N 0 0 0 0 0 0 2.1052 1.3638 0.2268 N 0 0 0 0 0 0 4.4351 -0.4451 -2.5467 N 0 0 0 0 0 0 3.9819 -0.7013 -3.3652 H 0 0 0 0 0 0 3.8735 1.5961 1.7027 N 0 0 0 0 0 0 3.2325 2.0182 2.2959 H 0 0 0 0 0 0 0.2251 1.1660 -1.2210 N 0 0 0 0 0 0 -2.5451 0.5399 -0.8750 N 0 0 0 0 0 0 1 2 1 0 0 0 1 9 1 0 0 0 1 17 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 18 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 19 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 34 1 0 0 0 18 34 1 0 0 0 19 54 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 21 57 2 0 0 0 21 59 1 0 0 0 22 56 2 0 0 0 22 58 1 0 0 0 22 61 1 0 0 0 23 57 1 0 0 0 23 58 2 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 32 2 0 0 0 30 31 1 0 0 0 30 36 1 0 0 0 32 33 1 0 0 0 32 39 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 59 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 61 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 48 1 0 0 0 42 63 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 51 1 0 0 0 45 63 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 64 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 64 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 M END $$$$ Molecule-176-Amantadine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 28 30 0 0 0 0 0 0 0 0999 V2000 -1.1916 -1.0984 -1.0666 C 0 0 0 0 0 0 -2.2769 -1.2351 -1.0607 H 0 0 0 0 0 0 -0.7870 -1.7620 -1.8363 H 0 0 0 0 0 0 -1.4478 1.3251 -0.3089 C 0 0 0 0 0 0 -1.2238 2.3695 -0.5445 H 0 0 0 0 0 0 -2.5369 1.2246 -0.2916 H 0 0 0 0 0 0 -1.2041 -0.5342 1.4223 C 0 0 0 0 0 0 -0.8084 -0.8001 2.4068 H 0 0 0 0 0 0 -2.2896 -0.6623 1.4656 H 0 0 0 0 0 0 0.7123 0.5613 -1.4331 C 0 0 0 0 0 0 1.1405 -0.0766 -2.2120 H 0 0 0 0 0 0 0.9643 1.5951 -1.6880 H 0 0 0 0 0 0 0.9558 -1.2991 0.2982 C 0 0 0 0 0 0 1.3793 -1.5805 1.2669 H 0 0 0 0 0 0 1.3880 -1.9699 -0.4503 H 0 0 0 0 0 0 0.6997 1.1255 1.0554 C 0 0 0 0 0 0 0.9516 2.1687 0.8420 H 0 0 0 0 0 0 1.1191 0.8868 2.0373 H 0 0 0 0 0 0 -0.8408 0.3872 -1.4016 C 0 0 0 0 0 0 -1.2572 0.6488 -2.3790 H 0 0 0 0 0 0 -0.5973 -1.4724 0.3297 C 0 0 0 0 0 0 -0.8439 -2.5123 0.5642 H 0 0 0 0 0 0 -0.8533 0.9515 1.0873 C 0 0 0 0 0 0 -1.2786 1.6081 1.8522 H 0 0 0 0 0 0 1.3140 0.1878 -0.0371 C 0 0 0 0 0 0 2.7753 0.3600 -0.0688 N 0 0 0 0 0 0 3.1354 0.0658 0.8416 H 0 0 0 0 0 0 3.1435 -0.2973 -0.7598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 19 1 0 0 0 1 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 4 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 7 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 10 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 13 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 16 25 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 M END $$$$ Molecule-177-Amphetamine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 23 23 0 0 0 0 0 0 0 0999 V2000 3.3300 0.0468 0.2808 C 0 0 0 0 0 0 4.3014 0.1439 0.5855 H 0 0 0 0 0 0 2.6223 -1.1376 0.5513 C 0 0 0 0 0 0 3.0799 -1.9026 1.0524 H 0 0 0 0 0 0 2.7005 1.0971 -0.4102 C 0 0 0 0 0 0 3.2150 1.9585 -0.6079 H 0 0 0 0 0 0 1.3634 0.9636 -0.8293 C 0 0 0 0 0 0 0.9245 1.7407 -1.3290 H 0 0 0 0 0 0 1.2855 -1.2709 0.1314 C 0 0 0 0 0 0 0.7894 -2.1425 0.3330 H 0 0 0 0 0 0 0.6355 -0.2213 -0.5618 C 0 0 0 0 0 0 -1.8534 0.8945 0.9993 C 0 0 0 0 0 0 -0.8893 1.0791 1.4765 H 0 0 0 0 0 0 -2.0990 1.7460 0.3615 H 0 0 0 0 0 0 -2.6100 0.8151 1.7826 H 0 0 0 0 0 0 -0.7813 -0.3704 -1.0009 C 0 0 0 0 0 0 -1.0633 0.4424 -1.6766 H 0 0 0 0 0 0 -0.8609 -1.2955 -1.5789 H 0 0 0 0 0 0 -1.8067 -0.4130 0.1696 C 0 0 0 0 0 0 -1.5602 -1.2420 0.8391 H 0 0 0 0 0 0 -3.1451 -0.6842 -0.3775 N 0 0 0 0 0 0 -3.7965 -0.7171 0.4101 H 0 0 0 0 0 0 -3.4101 0.1215 -0.9486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END $$$$ Molecule-178-Azatadine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 47 0 0 0 0 0 0 0 0999 V2000 -2.6147 2.9235 1.4807 C 0 0 0 0 0 0 -2.7198 3.6029 2.2380 H 0 0 0 0 0 0 -3.4184 3.0178 0.3367 C 0 0 0 0 0 0 -4.1066 3.7698 0.2562 H 0 0 0 0 0 0 -1.9060 -3.9965 0.6947 C 0 0 0 0 0 0 -2.2389 -4.9626 0.7144 H 0 0 0 0 0 0 -1.6661 1.8944 1.5835 C 0 0 0 0 0 0 -1.0973 1.8428 2.4341 H 0 0 0 0 0 0 -3.2818 2.0738 -0.6939 C 0 0 0 0 0 0 -3.8927 2.1628 -1.5111 H 0 0 0 0 0 0 -1.8646 -3.2798 -0.5149 C 0 0 0 0 0 0 -2.1748 -3.7388 -1.3748 H 0 0 0 0 0 0 -1.4933 0.9500 0.5396 C 0 0 0 0 0 0 -2.3359 1.0193 -0.6156 C 0 0 0 0 0 0 -1.4043 -1.9431 -0.5392 C 0 0 0 0 0 0 -1.4849 -3.3654 1.8775 C 0 0 0 0 0 0 -1.5083 -3.8637 2.7689 H 0 0 0 0 0 0 -0.9827 -1.3629 0.6832 C 0 0 0 0 0 0 -0.5025 -0.0423 0.7182 C 0 0 0 0 0 0 0.8871 0.2464 0.8631 C 0 0 0 0 0 0 -2.3361 0.0582 -1.7714 C 0 0 0 0 0 0 -2.1524 0.6320 -2.6848 H 0 0 0 0 0 0 -3.3456 -0.3581 -1.8494 H 0 0 0 0 0 0 -1.3538 -1.1460 -1.7945 C 0 0 0 0 0 0 -1.5987 -1.7698 -2.6592 H 0 0 0 0 0 0 -0.3337 -0.7840 -1.9515 H 0 0 0 0 0 0 1.9247 -0.8003 1.1303 C 0 0 0 0 0 0 2.3882 -0.5910 2.0982 H 0 0 0 0 0 0 1.5203 -1.8110 1.1837 H 0 0 0 0 0 0 1.4619 1.6193 0.6980 C 0 0 0 0 0 0 0.7210 2.3646 0.4081 H 0 0 0 0 0 0 1.8923 1.9381 1.6511 H 0 0 0 0 0 0 3.0176 -0.7821 0.0322 C 0 0 0 0 0 0 3.7984 -1.4922 0.3200 H 0 0 0 0 0 0 2.5859 -1.1212 -0.9157 H 0 0 0 0 0 0 2.5671 1.6241 -0.3894 C 0 0 0 0 0 0 2.1093 1.4589 -1.3709 H 0 0 0 0 0 0 3.0298 2.6154 -0.3968 H 0 0 0 0 0 0 4.7387 0.6264 -1.0844 C 0 0 0 0 0 0 5.5139 -0.0851 -0.7928 H 0 0 0 0 0 0 4.4042 0.3856 -2.0967 H 0 0 0 0 0 0 5.1939 1.6189 -1.0926 H 0 0 0 0 0 0 -1.0418 -2.0845 1.8351 N 0 0 0 0 0 0 3.6065 0.5842 -0.1168 N 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 21 1 0 0 0 15 18 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 43 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 27 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 44 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 44 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 39 44 1 0 0 0 M END $$$$ Molecule-179-Betaxolol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 51 52 0 0 0 0 0 0 0 0999 V2000 1.7067 2.1432 0.4184 C 0 0 0 0 0 0 2.3502 2.7383 0.9464 H 0 0 0 0 0 0 1.2720 0.4467 -1.2668 C 0 0 0 0 0 0 1.5943 -0.2148 -1.9776 H 0 0 0 0 0 0 0.3263 2.2415 0.6732 C 0 0 0 0 0 0 -0.0112 2.8985 1.3806 H 0 0 0 0 0 0 -0.1086 0.5472 -1.0113 C 0 0 0 0 0 0 -0.7558 -0.0394 -1.5401 H 0 0 0 0 0 0 2.2000 1.2418 -0.5538 C 0 0 0 0 0 0 -0.5930 1.4467 -0.0366 C 0 0 0 0 0 0 -8.0227 -1.3490 0.3652 C 0 0 0 0 0 0 -8.3847 -0.3328 0.2050 H 0 0 0 0 0 0 -8.7796 -2.0379 -0.0155 H 0 0 0 0 0 0 -7.9055 -1.5141 1.4381 H 0 0 0 0 0 0 -6.2129 -3.0416 -0.2670 C 0 0 0 0 0 0 -6.0596 -3.3266 0.7763 H 0 0 0 0 0 0 -6.9589 -3.7068 -0.7069 H 0 0 0 0 0 0 -5.2734 -3.1785 -0.8068 H 0 0 0 0 0 0 8.5828 -1.3294 -0.4735 C 0 0 0 0 0 0 9.2894 -1.0699 -1.2639 H 0 0 0 0 0 0 7.8648 -2.1338 -0.6457 H 0 0 0 0 0 0 9.1240 -1.2204 0.9592 C 0 0 0 0 0 0 8.7399 -1.9621 1.6623 H 0 0 0 0 0 0 10.1632 -0.8972 1.0430 H 0 0 0 0 0 0 3.6626 1.1436 -0.8186 C 0 0 0 0 0 0 3.8531 0.5561 -1.7213 H 0 0 0 0 0 0 4.0602 2.1453 -1.0026 H 0 0 0 0 0 0 8.1302 -0.1720 0.4321 C 0 0 0 0 0 0 8.5741 0.7962 0.1885 H 0 0 0 0 0 0 -6.6741 -1.5674 -0.3694 C 0 0 0 0 0 0 -6.8113 -1.3412 -1.4322 H 0 0 0 0 0 0 -4.3553 1.4467 0.3742 C 0 0 0 0 0 0 -4.2761 1.2900 1.4536 H 0 0 0 0 0 0 -5.6281 0.7258 -0.1389 C 0 0 0 0 0 0 -6.4990 1.1845 0.3350 H 0 0 0 0 0 0 -5.7094 0.8674 -1.2200 H 0 0 0 0 0 0 4.4426 0.4901 0.3464 C 0 0 0 0 0 0 4.3267 1.0928 1.2522 H 0 0 0 0 0 0 4.0409 -0.5117 0.5299 H 0 0 0 0 0 0 6.6844 -0.1873 0.9747 C 0 0 0 0 0 0 6.3601 -1.2094 1.1940 H 0 0 0 0 0 0 6.6640 0.3960 1.8990 H 0 0 0 0 0 0 -3.0520 0.9356 -0.2930 C 0 0 0 0 0 0 -2.9503 -0.1397 -0.1269 H 0 0 0 0 0 0 -3.0925 1.1260 -1.3683 H 0 0 0 0 0 0 -5.5886 -0.7204 0.1870 N 0 0 0 0 0 0 -5.6083 -0.8174 1.2055 H 0 0 0 0 0 0 -4.5047 2.8520 0.1562 O 0 0 0 0 0 0 -4.5062 2.9711 -0.8170 H 0 0 0 0 0 0 -1.9118 1.6020 0.2691 O 0 0 0 0 0 0 5.8337 0.4110 -0.0202 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 25 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 37 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 43 1 0 0 0 32 48 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 46 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 51 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 51 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 50 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M END $$$$ Molecule-180-Bisoprolol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 54 54 0 0 0 0 0 0 0 0999 V2000 0.9500 -0.1307 1.1629 C 0 0 0 0 0 0 1.5463 -0.6522 1.8113 H 0 0 0 0 0 0 0.5939 1.7119 -0.3838 C 0 0 0 0 0 0 0.9207 2.5469 -0.8756 H 0 0 0 0 0 0 -0.3640 -0.5779 0.9348 C 0 0 0 0 0 0 -0.6960 -1.4122 1.4204 H 0 0 0 0 0 0 -0.7206 1.2641 -0.6097 C 0 0 0 0 0 0 -1.3250 1.7769 -1.2561 H 0 0 0 0 0 0 1.4484 1.0166 0.5031 C 0 0 0 0 0 0 -1.2091 0.1169 0.0427 C 0 0 0 0 0 0 -7.3650 2.2902 -0.9817 C 0 0 0 0 0 0 -8.1295 3.0456 -0.7888 H 0 0 0 0 0 0 -6.4258 2.6517 -0.5615 H 0 0 0 0 0 0 -7.2456 2.1786 -2.0614 H 0 0 0 0 0 0 -9.1692 0.4900 -0.8151 C 0 0 0 0 0 0 -9.9181 1.2414 -0.5561 H 0 0 0 0 0 0 -9.1793 0.3420 -1.8973 H 0 0 0 0 0 0 -9.4491 -0.4489 -0.3327 H 0 0 0 0 0 0 9.6281 -0.6937 -0.3100 C 0 0 0 0 0 0 9.9604 -0.3164 0.6595 H 0 0 0 0 0 0 10.3655 -1.4073 -0.6836 H 0 0 0 0 0 0 9.5756 0.1437 -1.0087 H 0 0 0 0 0 0 8.2827 -2.5650 0.7912 C 0 0 0 0 0 0 9.0539 -3.2759 0.4877 H 0 0 0 0 0 0 8.4975 -2.2221 1.8052 H 0 0 0 0 0 0 7.3264 -3.0885 0.7952 H 0 0 0 0 0 0 -7.7649 0.9367 -0.3379 C 0 0 0 0 0 0 -7.8135 1.0642 0.7490 H 0 0 0 0 0 0 -4.6658 -1.3730 -0.3344 C 0 0 0 0 0 0 -4.5673 -1.4447 -1.4215 H 0 0 0 0 0 0 8.2381 -1.3615 -0.1856 C 0 0 0 0 0 0 7.9591 -1.7202 -1.1831 H 0 0 0 0 0 0 -5.4886 -0.1027 0.0059 C 0 0 0 0 0 0 -5.6287 -0.0446 1.0887 H 0 0 0 0 0 0 -4.9362 0.7796 -0.3238 H 0 0 0 0 0 0 2.8440 1.4553 0.7448 C 0 0 0 0 0 0 3.0692 2.3758 0.1974 H 0 0 0 0 0 0 2.9678 1.6535 1.8137 H 0 0 0 0 0 0 -3.2442 -1.3581 0.2791 C 0 0 0 0 0 0 -3.3131 -1.2839 1.3673 H 0 0 0 0 0 0 -2.7373 -2.2919 0.0224 H 0 0 0 0 0 0 5.1245 0.6476 0.5361 C 0 0 0 0 0 0 5.3259 0.7922 1.6015 H 0 0 0 0 0 0 5.4527 1.5341 -0.0141 H 0 0 0 0 0 0 5.9220 -0.5720 0.0410 C 0 0 0 0 0 0 5.5789 -1.4546 0.5857 H 0 0 0 0 0 0 5.7205 -0.7119 -1.0249 H 0 0 0 0 0 0 -6.8028 -0.1437 -0.6797 N 0 0 0 0 0 0 -7.2382 -1.0276 -0.4031 H 0 0 0 0 0 0 -5.3565 -2.5409 0.1172 O 0 0 0 0 0 0 -5.4662 -2.4285 1.0855 H 0 0 0 0 0 0 -2.4890 -0.2525 -0.2372 O 0 0 0 0 0 0 3.7242 0.4007 0.3116 O 0 0 0 0 0 0 7.3267 -0.3357 0.2682 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 36 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 31 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 29 39 1 0 0 0 29 50 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 48 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 53 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 52 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 42 53 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 54 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M END $$$$ Molecule-181-Chlorzoxazone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 15 16 0 0 0 0 0 0 0 0999 V2000 0.8977 1.1488 0.0016 C 0 0 0 0 0 0 1.0376 2.1612 0.0030 H 0 0 0 0 0 0 0.4568 -1.6654 -0.0020 C 0 0 0 0 0 0 0.2870 -2.6729 -0.0033 H 0 0 0 0 0 0 1.7701 -1.1462 -0.0015 C 0 0 0 0 0 0 2.5633 -1.7921 -0.0025 H 0 0 0 0 0 0 -0.3997 0.6119 0.0011 C 0 0 0 0 0 0 -0.6183 -0.7628 -0.0007 C 0 0 0 0 0 0 1.9915 0.2532 0.0003 C 0 0 0 0 0 0 -2.5278 0.2334 0.0009 C 0 0 0 0 0 0 -1.5985 1.2020 0.0021 N 0 0 0 0 0 0 -1.7750 2.1543 0.0034 H 0 0 0 0 0 0 -3.7594 0.4428 0.0014 O 0 0 0 0 0 0 -1.9492 -0.9942 -0.0008 O 0 0 0 0 0 0 3.5720 0.8582 0.0009 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 14 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 M END $$$$ Molecule-182-Dapsone Cerius2 10300711153D 1 1.00000 29 30 0 0 0 0 0 0 0 0999 V2000 0.7633 -5.2330 1.3102 C 0 0 0 0 0 0 1.5897 -6.3608 1.1419 C 0 0 0 0 0 0 2.6984 -6.3030 0.2773 C 0 0 0 0 0 0 2.9959 -5.1146 -0.4269 C 0 0 0 0 0 0 2.1608 -3.9873 -0.2563 C 0 0 0 0 0 0 1.0502 -4.0473 0.6064 C 0 0 0 0 0 0 4.3965 -5.0519 -1.4683 S 0 0 0 0 0 0 5.8202 -5.0938 -0.4575 C 0 0 0 0 0 0 6.6576 -6.2316 -0.4211 C 0 0 0 0 0 0 7.7873 -6.2584 0.4181 C 0 0 0 0 0 0 8.0912 -5.1502 1.2323 C 0 0 0 0 0 0 7.2625 -4.0120 1.1981 C 0 0 0 0 0 0 6.1347 -3.9829 0.3570 C 0 0 0 0 0 0 4.4028 -3.7126 -2.3310 O 0 0 0 0 0 0 4.3694 -6.2964 -2.4623 O 0 0 0 0 0 0 9.1663 -5.1793 2.0386 N 0 0 0 0 0 0 -0.2934 -5.2872 2.1392 N 0 0 0 0 0 0 1.3886 -7.2270 1.6478 H 0 0 0 0 0 0 3.2862 -7.1342 0.1690 H 0 0 0 0 0 0 2.3526 -3.1143 -0.7546 H 0 0 0 0 0 0 0.4541 -3.2236 0.7204 H 0 0 0 0 0 0 6.4537 -7.0497 -1.0012 H 0 0 0 0 0 0 8.3848 -7.0887 0.4343 H 0 0 0 0 0 0 7.4758 -3.2015 1.7848 H 0 0 0 0 0 0 5.5456 -3.1456 0.3470 H 0 0 0 0 0 0 9.7367 -5.9636 2.0623 H 0 0 0 0 0 0 9.3755 -4.4162 2.6000 H 0 0 0 0 0 0 -0.4909 -6.1037 2.6246 H 0 0 0 0 0 0 -0.8623 -4.5100 2.2553 H 0 0 0 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 1 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 2 0 0 0 7 15 2 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 8 1 0 0 0 13 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END $$$$ Molecule-183-Dexamethasone Cerius2 10300711153D 1 1.00000 57 60 0 0 0 0 0 0 0 0999 V2000 -3.5520 0.1215 -0.0891 C 0 0 0 0 0 0 -2.5056 1.2114 0.3120 C 0 0 0 0 0 0 -1.1486 0.6093 -0.1005 C 0 0 0 0 0 0 0.1773 1.2298 0.4637 C 0 0 0 0 0 0 0.2551 2.7679 0.1998 C 0 0 0 0 0 0 1.5934 3.3821 0.6750 C 0 0 0 0 0 0 2.7418 2.6141 0.1156 C 0 0 0 0 0 0 3.6945 3.2777 -0.6887 C 0 0 0 0 0 0 4.7476 2.5839 -1.2987 C 0 0 0 0 0 0 5.5721 3.2057 -2.0071 O 0 0 0 0 0 0 4.8893 1.2023 -1.1290 C 0 0 0 0 0 0 3.9846 0.4821 -0.3364 C 0 0 0 0 0 0 2.8169 1.1176 0.3753 C 0 0 0 0 0 0 1.4411 0.4798 -0.1334 C 0 0 0 0 0 0 1.2955 -1.0875 0.0182 C 0 0 0 0 0 0 -0.0868 -1.6419 -0.4625 C 0 0 0 0 0 0 -1.3277 -0.9189 0.1812 C 0 0 0 0 0 0 -2.7340 -1.1662 -0.5190 C 0 0 0 0 0 0 -3.3713 -2.4767 -0.2585 C 0 0 0 0 0 0 -2.6695 -3.4384 0.0329 O 0 0 0 0 0 0 -4.7790 -2.7660 -0.4877 C 0 0 0 0 0 0 -5.6139 -2.1382 0.4836 O 0 0 0 0 0 0 3.1235 0.9198 1.9033 C 0 0 0 0 0 0 1.4199 0.6860 -1.5089 F 0 0 0 0 0 0 1.5412 -1.5401 1.3483 O 0 0 0 0 0 0 0.1731 1.1130 1.5466 H 0 0 0 0 0 0 -1.0914 0.7656 -1.1870 H 0 0 0 0 0 0 -1.4110 -1.2806 1.7228 C 0 0 0 0 0 0 -2.5755 -1.1474 -1.9495 O 0 0 0 0 0 0 -4.5707 0.6743 -1.1310 C 0 0 0 0 0 0 -4.1290 -0.1064 0.8120 H 0 0 0 0 0 0 -2.6704 2.1675 -0.1940 H 0 0 0 0 0 0 -2.5269 1.3957 1.3903 H 0 0 0 0 0 0 0.1327 2.9694 -0.8689 H 0 0 0 0 0 0 -0.5569 3.2766 0.7264 H 0 0 0 0 0 0 1.6150 4.4334 0.3734 H 0 0 0 0 0 0 1.6386 3.3667 1.7658 H 0 0 0 0 0 0 3.6209 4.2860 -0.8471 H 0 0 0 0 0 0 5.6636 0.7117 -1.5838 H 0 0 0 0 0 0 4.1492 -0.5227 -0.2333 H 0 0 0 0 0 0 2.0555 -1.5691 -0.6038 H 0 0 0 0 0 0 -0.1156 -1.5343 -1.5494 H 0 0 0 0 0 0 -0.1308 -2.7149 -0.2610 H 0 0 0 0 0 0 -5.0611 -2.4392 -1.4894 H 0 0 0 0 0 0 -4.9696 -3.8420 -0.4339 H 0 0 0 0 0 0 -6.5300 -2.4040 0.2542 H 0 0 0 0 0 0 3.3910 -0.1110 2.1408 H 0 0 0 0 0 0 3.9684 1.5430 2.2104 H 0 0 0 0 0 0 2.2735 1.1855 2.5299 H 0 0 0 0 0 0 1.5182 -2.5206 1.3052 H 0 0 0 0 0 0 -1.3163 -2.3559 1.8776 H 0 0 0 0 0 0 -0.6282 -0.8116 2.3111 H 0 0 0 0 0 0 -2.3569 -0.9764 2.1700 H 0 0 0 0 0 0 -2.0832 -1.9657 -2.1769 H 0 0 0 0 0 0 -5.3120 -0.0773 -1.3951 H 0 0 0 0 0 0 -5.1015 1.5331 -0.7146 H 0 0 0 0 0 0 -4.0604 0.9945 -2.0416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 7 1 0 0 0 13 14 1 0 0 0 14 4 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 3 1 0 0 0 17 18 1 0 0 0 18 1 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 13 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 14 1 0 0 0 25 15 1 0 0 0 25 50 1 0 0 0 26 4 1 0 0 0 27 3 1 0 0 0 28 17 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 18 1 0 0 0 29 54 1 0 0 0 30 1 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END $$$$ Molecule-184-Diethylstilbestrol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 40 41 0 0 0 0 0 0 0 0999 V2000 2.1120 -0.5828 1.2546 C 0 0 0 0 0 0 2.0137 -0.1028 2.1533 H 0 0 0 0 0 0 1.6429 -0.7603 -1.1310 C 0 0 0 0 0 0 1.2068 -0.4044 -1.9860 H 0 0 0 0 0 0 -1.5111 2.9544 -1.2488 C 0 0 0 0 0 0 -1.0107 2.6019 -2.0692 H 0 0 0 0 0 0 -2.1635 2.7692 1.0928 C 0 0 0 0 0 0 -2.1351 2.2858 1.9946 H 0 0 0 0 0 0 2.8694 -1.7676 1.1917 C 0 0 0 0 0 0 3.3152 -2.1341 2.0355 H 0 0 0 0 0 0 2.3996 -1.9456 -1.1909 C 0 0 0 0 0 0 2.5030 -2.4389 -2.0800 H 0 0 0 0 0 0 -2.2604 4.1401 -1.3626 C 0 0 0 0 0 0 -2.2959 4.6381 -2.2547 H 0 0 0 0 0 0 -2.9135 3.9547 0.9758 C 0 0 0 0 0 0 -3.4223 4.3169 1.7850 H 0 0 0 0 0 0 1.4909 -0.0679 0.0931 C 0 0 0 0 0 0 -1.4544 2.2579 -0.0190 C 0 0 0 0 0 0 3.0136 -2.4502 -0.0297 C 0 0 0 0 0 0 -2.9620 4.6413 -0.2515 C 0 0 0 0 0 0 0.7277 1.1183 0.1496 C 0 0 0 0 0 0 -0.6981 1.0712 0.0928 C 0 0 0 0 0 0 2.3031 2.7453 -1.0093 C 0 0 0 0 0 0 1.6299 2.8255 -1.8647 H 0 0 0 0 0 0 2.8109 3.7027 -0.8771 H 0 0 0 0 0 0 3.0568 1.9844 -1.2209 H 0 0 0 0 0 0 -2.1791 -0.5495 -1.1929 C 0 0 0 0 0 0 -1.4417 -0.6251 -1.9940 H 0 0 0 0 0 0 -2.6951 -1.5076 -1.1053 H 0 0 0 0 0 0 -2.9146 0.2124 -1.4583 H 0 0 0 0 0 0 1.5121 2.3925 0.2723 C 0 0 0 0 0 0 2.2158 2.3089 1.1049 H 0 0 0 0 0 0 0.8727 3.2436 0.5115 H 0 0 0 0 0 0 -1.4898 -0.2031 0.1479 C 0 0 0 0 0 0 -2.2560 -0.1231 0.9237 H 0 0 0 0 0 0 -0.8711 -1.0557 0.4319 H 0 0 0 0 0 0 3.7426 -3.5883 -0.0788 O 0 0 0 0 0 0 3.8521 -4.0750 -0.9226 H 0 0 0 0 0 0 -3.6795 5.7814 -0.3707 O 0 0 0 0 0 0 -4.1729 6.1415 0.3958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 9 1 0 0 0 1 17 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 18 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 19 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 21 1 0 0 0 18 22 1 0 0 0 19 37 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 27 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 M END $$$$ Molecule-185-Diflunisal Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 26 27 0 0 0 0 0 0 0 0999 V2000 -0.4060 -1.7857 -0.3799 C 0 0 0 0 0 0 0.2583 -2.5015 -0.6879 H 0 0 0 0 0 0 1.8385 0.9424 -0.8577 C 0 0 0 0 0 0 1.1599 1.5079 -1.3761 H 0 0 0 0 0 0 -0.9208 0.4627 0.3841 C 0 0 0 0 0 0 -0.5932 1.3971 0.6480 H 0 0 0 0 0 0 3.2007 1.2838 -0.9402 C 0 0 0 0 0 0 3.4920 2.0860 -1.5039 H 0 0 0 0 0 0 3.7560 -0.5779 0.5245 C 0 0 0 0 0 0 4.4554 -1.1278 1.0288 H 0 0 0 0 0 0 -1.7701 -2.1090 -0.3253 C 0 0 0 0 0 0 -2.0758 -3.0500 -0.5856 H 0 0 0 0 0 0 0.0394 -0.4941 -0.0244 C 0 0 0 0 0 0 1.4128 -0.1658 -0.0842 C 0 0 0 0 0 0 -2.3073 0.1626 0.4456 C 0 0 0 0 0 0 4.1605 0.5221 -0.2513 C 0 0 0 0 0 0 2.3932 -0.9214 0.6119 C 0 0 0 0 0 0 -2.7154 -1.1503 0.0810 C 0 0 0 0 0 0 -3.2199 1.1618 0.8610 C 0 0 0 0 0 0 5.4232 0.8370 -0.3301 F 0 0 0 0 0 0 2.0700 -1.9422 1.3629 F 0 0 0 0 0 0 -4.0050 -1.5648 0.0965 O 0 0 0 0 0 0 -4.7170 -0.9522 0.3680 H 0 0 0 0 0 0 -2.8187 2.4026 1.2172 O 0 0 0 0 0 0 -3.4939 3.0556 1.4969 H 0 0 0 0 0 0 -4.4578 0.9926 0.9345 O 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 13 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 14 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 15 2 0 0 0 7 8 1 0 0 0 7 16 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 17 21 1 0 0 0 18 22 1 0 0 0 19 24 1 0 0 0 19 26 2 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 M END $$$$ Molecule-186-Diloxanide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 23 23 0 0 0 0 0 0 0 0999 V2000 0.4544 -0.6623 -1.1262 C 0 0 0 0 0 0 -0.1855 -0.9098 -1.8852 H 0 0 0 0 0 0 0.9680 0.6259 0.8804 C 0 0 0 0 0 0 0.7027 1.3174 1.5861 H 0 0 0 0 0 0 2.2304 0.0078 0.9526 C 0 0 0 0 0 0 2.8763 0.2512 1.7067 H 0 0 0 0 0 0 1.7169 -1.2796 -1.0523 C 0 0 0 0 0 0 1.9878 -1.9707 -1.7550 H 0 0 0 0 0 0 0.0708 0.2913 -0.1577 C 0 0 0 0 0 0 2.6045 -0.9460 -0.0119 C 0 0 0 0 0 0 -2.2636 0.3004 0.3443 C 0 0 0 0 0 0 -2.2866 -0.9848 1.0998 C 0 0 0 0 0 0 -1.2987 -1.4338 1.1768 H 0 0 0 0 0 0 -1.2481 2.1447 -0.9200 C 0 0 0 0 0 0 -0.2918 2.4919 -1.3243 H 0 0 0 0 0 0 -1.9444 2.0567 -1.7574 H 0 0 0 0 0 0 -1.6158 2.9166 -0.2398 H 0 0 0 0 0 0 -1.1530 0.8790 -0.2231 N 0 0 0 0 0 0 3.8169 -1.5386 0.0667 O 0 0 0 0 0 0 4.0860 -2.2058 -0.5985 H 0 0 0 0 0 0 -3.3706 0.8835 0.2324 O 0 0 0 0 0 0 -2.8607 -0.7417 2.7471 Cl 0 0 0 0 0 0 -3.3228 -2.1653 0.3033 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 10 2 0 0 0 9 18 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 21 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 19 20 1 0 0 0 M END $$$$ Molecule-187-Ethacrynic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 29 29 0 0 0 0 0 0 0 0999 V2000 -0.4221 0.4237 -0.3378 C 0 0 0 0 0 0 -1.2003 1.0765 -0.4764 H 0 0 0 0 0 0 0.8633 0.8228 -0.7289 C 0 0 0 0 0 0 0.9879 1.7518 -1.1345 H 0 0 0 0 0 0 -0.6406 -0.8498 0.2344 C 0 0 0 0 0 0 1.9639 -0.0420 -0.5632 C 0 0 0 0 0 0 0.4603 -1.7344 0.3981 C 0 0 0 0 0 0 1.7590 -1.3270 -0.0060 C 0 0 0 0 0 0 -1.9518 -1.1912 0.6232 C 0 0 0 0 0 0 -2.6695 -0.4644 1.5989 C 0 0 0 0 0 0 5.1675 1.5486 -1.6797 C 0 0 0 0 0 0 -5.0932 -0.4344 0.8833 C 0 0 0 0 0 0 -5.0407 0.6303 0.6454 H 0 0 0 0 0 0 -4.9085 -1.0098 -0.0256 H 0 0 0 0 0 0 -6.1016 -0.6617 1.2346 H 0 0 0 0 0 0 -4.0665 -0.7915 1.9830 C 0 0 0 0 0 0 -4.3396 -0.2417 2.8887 H 0 0 0 0 0 0 -4.1370 -1.8563 2.2187 H 0 0 0 0 0 0 3.7112 1.5607 -1.4723 C 0 0 0 0 0 0 3.4737 2.3822 -0.7941 H 0 0 0 0 0 0 3.2307 1.7403 -2.4356 H 0 0 0 0 0 0 5.7823 2.6340 -2.1960 O 0 0 0 0 0 0 6.7531 2.6110 -2.3283 H 0 0 0 0 0 0 -2.4771 -2.1846 0.0654 O 0 0 0 0 0 0 -2.1158 0.4935 2.1929 O 0 0 0 0 0 0 5.8820 0.5619 -1.3955 O 0 0 0 0 0 0 3.2288 0.3253 -0.9177 O 0 0 0 0 0 0 0.2332 -3.2679 1.1081 Cl 0 0 0 0 0 0 3.1025 -2.3576 0.1741 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 6 2 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 6 8 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 24 2 0 0 0 10 16 1 0 0 0 10 25 2 0 0 0 11 19 1 0 0 0 11 22 1 0 0 0 11 26 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 22 23 1 0 0 0 M END $$$$ Molecule-188-Felbamate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 31 31 0 0 0 0 0 0 0 0999 V2000 -0.9514 3.5028 1.0476 C 0 0 0 0 0 0 -1.1711 4.3791 1.5267 H 0 0 0 0 0 0 -0.4356 2.4145 1.7713 C 0 0 0 0 0 0 -0.2804 2.4990 2.7786 H 0 0 0 0 0 0 -1.1652 3.3836 -0.3360 C 0 0 0 0 0 0 -1.5408 4.1748 -0.8640 H 0 0 0 0 0 0 -0.1329 1.2093 1.1109 C 0 0 0 0 0 0 0.2389 0.4350 1.6642 H 0 0 0 0 0 0 -0.8626 2.1771 -0.9943 C 0 0 0 0 0 0 -1.0298 2.1186 -2.0017 H 0 0 0 0 0 0 -0.3380 1.0667 -0.2852 C 0 0 0 0 0 0 -3.2824 -1.9778 -0.3270 C 0 0 0 0 0 0 3.2961 -1.1730 0.6084 C 0 0 0 0 0 0 -0.0135 -0.2126 -1.0027 C 0 0 0 0 0 0 -0.2918 -0.1056 -2.0570 H 0 0 0 0 0 0 -0.8479 -1.4185 -0.4819 C 0 0 0 0 0 0 -0.5840 -2.3160 -1.0486 H 0 0 0 0 0 0 -0.6353 -1.6059 0.5737 H 0 0 0 0 0 0 1.5159 -0.5064 -1.0156 C 0 0 0 0 0 0 1.7191 -1.3222 -1.7157 H 0 0 0 0 0 0 2.0506 0.3804 -1.3696 H 0 0 0 0 0 0 -3.1065 -3.1829 0.2307 N 0 0 0 0 0 0 -3.8790 -3.7268 0.4441 H 0 0 0 0 0 0 -2.2145 -3.5066 0.4191 H 0 0 0 0 0 0 4.2981 -1.1541 -0.2802 N 0 0 0 0 0 0 5.1960 -1.3726 0.0100 H 0 0 0 0 0 0 4.1265 -0.9234 -1.2038 H 0 0 0 0 0 0 -4.4507 -1.5986 -0.5531 O 0 0 0 0 0 0 3.5641 -1.4752 1.7898 O 0 0 0 0 0 0 -2.2495 -1.1606 -0.6556 O 0 0 0 0 0 0 2.0126 -0.8776 0.2785 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 14 1 0 0 0 12 22 1 0 0 0 12 28 2 0 0 0 12 30 1 0 0 0 13 25 1 0 0 0 13 29 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 M END $$$$ Molecule-189-Feprazone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0999 V2000 1.2157 -1.4227 0.3471 C 0 0 0 0 0 0 1.5119 -2.0336 1.2038 H 0 0 0 0 0 0 -2.4807 3.7695 1.2616 C 0 0 0 0 0 0 -2.9614 4.6535 1.4427 H 0 0 0 0 0 0 -5.0209 -1.4588 -1.2602 C 0 0 0 0 0 0 -5.9923 -1.5836 -1.5540 H 0 0 0 0 0 0 -1.8789 3.0662 2.3205 C 0 0 0 0 0 0 -1.9228 3.4390 3.2719 H 0 0 0 0 0 0 -2.4204 3.2566 -0.0465 C 0 0 0 0 0 0 -2.8568 3.7683 -0.8169 H 0 0 0 0 0 0 -3.9772 -1.6404 -2.1852 C 0 0 0 0 0 0 -4.1899 -1.8975 -3.1519 H 0 0 0 0 0 0 -4.7276 -1.1068 0.0695 C 0 0 0 0 0 0 -5.4861 -0.9764 0.7430 H 0 0 0 0 0 0 -1.2181 1.8488 2.0707 C 0 0 0 0 0 0 -0.7901 1.3439 2.8504 H 0 0 0 0 0 0 -1.7580 2.0401 -0.2951 C 0 0 0 0 0 0 -1.7158 1.6816 -1.2520 H 0 0 0 0 0 0 -2.6404 -1.4663 -1.7808 C 0 0 0 0 0 0 -1.8914 -1.5942 -2.4654 H 0 0 0 0 0 0 -3.3902 -0.9363 0.4732 C 0 0 0 0 0 0 -3.1908 -0.6884 1.4451 H 0 0 0 0 0 0 -1.1513 1.3204 0.7601 C 0 0 0 0 0 0 -2.3305 -1.1099 -0.4472 C 0 0 0 0 0 0 3.6150 -0.9694 -0.2390 C 0 0 0 0 0 0 4.0226 -1.5820 0.4320 H 0 0 0 0 0 0 4.2964 0.1521 -0.5713 C 0 0 0 0 0 0 0.7819 -0.0956 0.7958 C 0 0 0 0 0 0 -0.0793 -1.8811 -0.1608 C 0 0 0 0 0 0 5.5944 0.4359 0.0432 C 0 0 0 0 0 0 5.5454 1.3842 0.5824 H 0 0 0 0 0 0 5.9195 -0.3300 0.7518 H 0 0 0 0 0 0 6.3591 0.5130 -0.7325 H 0 0 0 0 0 0 3.7868 1.1218 -1.5403 C 0 0 0 0 0 0 4.4453 1.9868 -1.6522 H 0 0 0 0 0 0 3.6919 0.6538 -2.5221 H 0 0 0 0 0 0 2.8107 1.4950 -1.2236 H 0 0 0 0 0 0 2.3198 -1.4068 -0.7528 C 0 0 0 0 0 0 1.9788 -0.8051 -1.5984 H 0 0 0 0 0 0 2.4523 -2.4243 -1.1319 H 0 0 0 0 0 0 -0.5201 0.1368 0.5101 N 0 0 0 0 0 0 -1.0361 -0.9305 -0.0535 N 0 0 0 0 0 0 1.5524 0.7101 1.3698 O 0 0 0 0 0 0 -0.2502 -3.0379 -0.6140 O 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 38 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 23 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 25 38 1 0 0 0 27 30 1 0 0 0 27 34 1 0 0 0 28 41 1 0 0 0 28 43 2 0 0 0 29 42 1 0 0 0 29 44 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 41 42 1 0 0 0 M END $$$$ Molecule-190-Flutamide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 30 30 0 0 0 0 0 0 0 0999 V2000 -1.5273 0.7834 -0.1860 C 0 0 0 0 0 0 -1.2729 1.7644 -0.3310 H 0 0 0 0 0 0 -2.1597 -1.9048 0.2065 C 0 0 0 0 0 0 -2.3636 -2.8983 0.3533 H 0 0 0 0 0 0 -0.8182 -1.4954 0.2110 C 0 0 0 0 0 0 -0.0961 -2.1953 0.3878 H 0 0 0 0 0 0 -2.8964 0.4027 -0.1786 C 0 0 0 0 0 0 -3.2129 -0.9801 0.0013 C 0 0 0 0 0 0 -0.4807 -0.1442 -0.0074 C 0 0 0 0 0 0 1.9544 -0.2784 -0.3226 C 0 0 0 0 0 0 3.5150 0.8505 1.2822 C 0 0 0 0 0 0 4.4155 1.4639 1.3578 H 0 0 0 0 0 0 2.6885 1.4177 1.7158 H 0 0 0 0 0 0 3.6623 -0.0571 1.8725 H 0 0 0 0 0 0 4.4563 -0.2002 -0.8494 C 0 0 0 0 0 0 4.6826 -1.1396 -0.3399 H 0 0 0 0 0 0 4.2615 -0.4122 -1.9032 H 0 0 0 0 0 0 5.3346 0.4466 -0.7924 H 0 0 0 0 0 0 3.2237 0.4969 -0.2032 C 0 0 0 0 0 0 3.0810 1.4359 -0.7475 H 0 0 0 0 0 0 -3.9550 1.4530 -0.3391 C 0 0 0 0 0 0 -3.5057 2.7481 -0.2175 F 0 0 0 0 0 0 -4.5227 1.3664 -1.5851 F 0 0 0 0 0 0 -4.9222 1.3225 0.6276 F 0 0 0 0 0 0 -4.4825 -1.4719 -0.0030 N 0 3 0 0 0 0 0.7867 0.3470 -0.0242 N 0 0 0 0 0 0 0.8705 1.2901 0.1847 H 0 0 0 0 0 0 -5.2767 -1.1735 -0.8522 O 0 5 0 0 0 0 1.9757 -1.4669 -0.7211 O 0 0 0 0 0 0 -4.8514 -2.2648 0.8230 O 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 19 1 0 0 0 10 26 1 0 0 0 10 29 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 28 1 0 0 0 25 30 2 0 0 0 26 27 1 0 0 0 M CHG 2 25 1 28 -1 M END $$$$ Molecule-191-Fluvoxamine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 43 43 0 0 0 0 0 0 0 0999 V2000 -3.2743 1.3989 0.0896 C 0 0 0 0 0 0 -2.9886 2.3780 0.1816 H 0 0 0 0 0 0 -2.7785 -0.9697 0.0091 C 0 0 0 0 0 0 -2.1265 -1.7573 0.0196 H 0 0 0 0 0 0 -4.6437 1.1198 -0.0783 C 0 0 0 0 0 0 -5.2987 1.9048 -0.1075 H 0 0 0 0 0 0 -4.1476 -1.2496 -0.1557 C 0 0 0 0 0 0 -4.4405 -2.2267 -0.2454 H 0 0 0 0 0 0 -2.3111 0.3608 0.1440 C 0 0 0 0 0 0 -5.1081 -0.2117 -0.1998 C 0 0 0 0 0 0 -0.9353 0.6541 0.3208 C 0 0 0 0 0 0 -0.0144 -0.2311 1.0952 C 0 0 0 0 0 0 -0.5825 -0.9448 1.6972 H 0 0 0 0 0 0 0.5459 0.3876 1.8010 H 0 0 0 0 0 0 0.9773 -1.0090 0.1864 C 0 0 0 0 0 0 0.4096 -1.6149 -0.5255 H 0 0 0 0 0 0 1.5835 -0.2996 -0.3834 H 0 0 0 0 0 0 1.9253 -1.9356 0.9942 C 0 0 0 0 0 0 2.4934 -1.3361 1.7110 H 0 0 0 0 0 0 1.3302 -2.6612 1.5555 H 0 0 0 0 0 0 -6.5528 -0.5486 -0.3680 C 0 0 0 0 0 0 2.7146 3.6329 -0.4655 C 0 0 0 0 0 0 2.8842 3.6818 0.6123 H 0 0 0 0 0 0 3.2798 2.7905 -0.8705 H 0 0 0 0 0 0 2.9221 -2.7051 0.0970 C 0 0 0 0 0 0 2.3640 -3.3077 -0.6263 H 0 0 0 0 0 0 3.5488 -1.9882 -0.4427 H 0 0 0 0 0 0 1.2122 3.4326 -0.7421 C 0 0 0 0 0 0 0.6453 4.2704 -0.3284 H 0 0 0 0 0 0 1.0383 3.3833 -1.8199 H 0 0 0 0 0 0 4.7074 -4.3340 0.2146 C 0 0 0 0 0 0 5.4184 -3.6937 -0.3123 H 0 0 0 0 0 0 5.2603 -4.9372 0.9353 H 0 0 0 0 0 0 4.2243 -5.0079 -0.4965 H 0 0 0 0 0 0 -6.7463 -1.2319 -1.5447 F 0 0 0 0 0 0 -7.3928 0.5406 -0.3969 F 0 0 0 0 0 0 -6.9719 -1.3458 0.6699 F 0 0 0 0 0 0 -0.4553 1.7967 -0.2269 N 0 0 0 0 0 0 3.2002 4.8760 -1.0771 N 0 0 0 0 0 0 4.1990 4.9456 -0.8681 H 0 0 0 0 0 0 3.1177 4.7714 -2.0913 H 0 0 0 0 0 0 3.7359 -3.5522 0.9311 O 0 0 0 0 0 0 0.7776 2.2171 -0.1354 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 38 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 22 39 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 42 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 43 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 31 42 1 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M END $$$$ Molecule-192-Hydroxyprogesterone_caproate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 69 72 0 0 0 0 0 0 0 0999 V2000 -3.9030 1.6935 -1.7004 C 0 0 0 0 0 0 -4.3075 2.5104 -2.1686 H 0 0 0 0 0 0 -2.5656 1.3847 -1.9868 C 0 0 0 0 0 0 -2.0775 1.9596 -2.6777 H 0 0 0 0 0 0 -6.0102 1.3573 -0.5433 C 0 0 0 0 0 0 -6.4015 2.1523 -1.0581 H 0 0 0 0 0 0 -4.6854 0.9347 -0.8003 C 0 0 0 0 0 0 -6.8299 0.7314 0.4077 C 0 0 0 0 0 0 3.0524 -1.0169 -0.1998 C 0 0 0 0 0 0 2.1928 0.9785 1.8857 C 0 0 0 0 0 0 4.4346 -0.5848 -0.3028 C 0 0 0 0 0 0 4.9570 -0.7914 0.6335 H 0 0 0 0 0 0 4.9286 -1.1295 -1.1092 H 0 0 0 0 0 0 4.5193 0.4836 -0.5053 H 0 0 0 0 0 0 7.3579 3.0030 2.2920 C 0 0 0 0 0 0 7.4809 2.8792 3.3698 H 0 0 0 0 0 0 7.5053 2.0374 1.8039 H 0 0 0 0 0 0 8.1221 3.6945 1.9320 H 0 0 0 0 0 0 -6.3426 -0.3632 1.2720 C 0 0 0 0 0 0 -6.7972 -1.2979 0.9362 H 0 0 0 0 0 0 -6.6756 -0.1835 2.2980 H 0 0 0 0 0 0 2.2371 2.2747 2.5881 C 0 0 0 0 0 0 2.3174 2.1162 3.6671 H 0 0 0 0 0 0 1.2896 2.7850 2.4019 H 0 0 0 0 0 0 5.9540 3.5622 1.9697 C 0 0 0 0 0 0 5.8504 4.5404 2.4473 H 0 0 0 0 0 0 5.8761 3.7021 0.8878 H 0 0 0 0 0 0 3.4017 3.1885 2.1183 C 0 0 0 0 0 0 3.2869 4.1600 2.6075 H 0 0 0 0 0 0 3.3193 3.3524 1.0396 H 0 0 0 0 0 0 4.8123 2.6286 2.4522 C 0 0 0 0 0 0 4.9350 1.6515 1.9785 H 0 0 0 0 0 0 4.8944 2.4936 3.5345 H 0 0 0 0 0 0 0.5573 0.9372 -2.2914 C 0 0 0 0 0 0 0.4457 2.0060 -2.4951 H 0 0 0 0 0 0 0.3050 0.3806 -3.1986 H 0 0 0 0 0 0 -1.7950 -1.3408 0.7086 C 0 0 0 0 0 0 -1.9512 -2.2741 0.1678 H 0 0 0 0 0 0 -2.1938 -1.4850 1.7146 H 0 0 0 0 0 0 -4.7932 -0.4874 1.2704 C 0 0 0 0 0 0 -4.4024 0.2819 1.9445 H 0 0 0 0 0 0 -4.5361 -1.4570 1.7041 H 0 0 0 0 0 0 -0.2650 -1.0708 0.8583 C 0 0 0 0 0 0 -0.1635 -0.2403 1.5574 H 0 0 0 0 0 0 0.2155 -1.9374 1.3203 H 0 0 0 0 0 0 1.9983 0.6058 -1.8218 C 0 0 0 0 0 0 2.4770 -0.0347 -2.5693 H 0 0 0 0 0 0 2.5915 1.5237 -1.7598 H 0 0 0 0 0 0 -1.8632 0.2329 -1.3643 C 0 0 0 0 0 0 -0.3384 0.4950 -1.1146 C 0 0 0 0 0 0 -0.3124 1.3303 -0.3998 H 0 0 0 0 0 0 -2.5524 -0.1631 -0.0011 C 0 0 0 0 0 0 -2.4065 0.6968 0.6664 H 0 0 0 0 0 0 -4.1281 -0.3166 -0.1489 C 0 0 0 0 0 0 0.4367 -0.7266 -0.5031 C 0 0 0 0 0 0 1.9041 -0.1117 -0.4270 C 0 0 0 0 0 0 -8.0188 1.1075 0.5282 O 0 0 0 0 0 0 2.8942 -2.1825 0.1358 O 0 0 0 0 0 0 2.3373 -0.0856 2.5303 O 0 0 0 0 0 0 1.9985 0.9748 0.5363 O 0 0 0 0 0 0 -4.5189 -1.5393 -1.0516 C 0 0 0 0 0 0 -1.9599 -0.5761 -2.0855 H 0 0 0 0 0 0 0.3985 -2.0217 -1.4195 C 0 0 0 0 0 0 -4.1866 -2.4780 -0.6066 H 0 0 0 0 0 0 -5.6000 -1.6055 -1.1858 H 0 0 0 0 0 0 -4.0832 -1.4625 -2.0476 H 0 0 0 0 0 0 0.9924 -1.9072 -2.3255 H 0 0 0 0 0 0 0.7827 -2.8918 -0.8875 H 0 0 0 0 0 0 -0.6058 -2.2883 -1.7358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 7 1 0 0 0 3 4 1 0 0 0 3 49 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 7 54 1 0 0 0 8 19 1 0 0 0 8 57 2 0 0 0 9 11 1 0 0 0 9 56 1 0 0 0 9 58 2 0 0 0 10 22 1 0 0 0 10 59 2 0 0 0 10 60 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 46 1 0 0 0 34 50 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 43 1 0 0 0 37 52 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 54 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 55 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 56 1 0 0 0 49 50 1 0 0 0 49 52 1 0 0 0 50 51 1 0 0 0 50 55 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 55 56 1 0 0 0 56 60 1 0 0 0 61 54 1 0 0 0 61 64 1 0 0 0 61 65 1 0 0 0 61 66 1 0 0 0 62 49 1 0 0 0 63 55 1 0 0 0 63 67 1 0 0 0 63 68 1 0 0 0 63 69 1 0 0 0 M END $$$$ Molecule-193-Isosorbide_dinitrate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 24 25 0 0 0 0 0 0 0 0999 V2000 0.4662 -0.3781 -0.1102 C 0 0 0 0 0 0 -0.3939 0.8989 -0.1291 C 0 0 0 0 0 0 1.7023 0.0231 0.7213 C 0 0 0 0 0 0 2.6301 -0.3697 0.2917 H 0 0 0 0 0 0 -1.7126 0.4667 0.5341 C 0 0 0 0 0 0 -1.6717 0.6923 1.6054 H 0 0 0 0 0 0 1.6686 1.5574 0.6184 C 0 0 0 0 0 0 2.1825 2.0273 1.4599 H 0 0 0 0 0 0 2.1407 1.8972 -0.3099 H 0 0 0 0 0 0 -1.6890 -1.0566 0.3246 C 0 0 0 0 0 0 -2.3005 -1.5728 1.0677 H 0 0 0 0 0 0 -2.0433 -1.3261 -0.6763 H 0 0 0 0 0 0 1.8514 -1.5594 2.5667 N 0 3 0 0 0 0 -4.0960 1.0026 0.3038 N 0 3 0 0 0 0 2.3301 -2.4141 1.8712 O 0 5 0 0 0 0 -4.9101 1.5974 -0.3389 O 0 5 0 0 0 0 1.6565 -1.7899 3.7280 O 0 0 0 0 0 0 -4.4626 0.3428 1.2398 O 0 0 0 0 0 0 -0.3188 -1.4293 0.4785 O 0 0 0 0 0 0 0.2837 1.9171 0.6227 O 0 0 0 0 0 0 1.5721 -0.3717 2.0973 O 0 0 0 0 0 0 -2.8455 1.1080 -0.0637 O 0 0 0 0 0 0 0.7628 -0.6616 -1.1262 H 0 0 0 0 0 0 -0.5607 1.2373 -1.1582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 19 1 0 0 0 2 5 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 13 15 1 0 0 0 13 17 2 0 0 0 13 21 1 0 0 0 14 16 1 0 0 0 14 18 2 0 0 0 14 22 1 0 0 0 23 1 1 0 0 0 24 2 1 0 0 0 M CHG 4 13 1 14 1 15 -1 16 -1 M END $$$$ Molecule-194-Isotretinoin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 50 50 0 0 0 0 0 0 0 0999 V2000 2.8678 0.1290 -0.1995 C 0 0 0 0 0 0 2.6590 -0.2854 0.7068 H 0 0 0 0 0 0 4.1823 0.5740 -0.4560 C 0 0 0 0 0 0 4.3422 0.9783 -1.3849 H 0 0 0 0 0 0 0.0492 -0.9519 0.1039 C 0 0 0 0 0 0 0.7622 -1.4838 0.6071 H 0 0 0 0 0 0 -1.2623 -1.1504 0.5866 C 0 0 0 0 0 0 -1.3802 -2.0237 1.1024 H 0 0 0 0 0 0 1.8315 0.2484 -1.1490 C 0 0 0 0 0 0 2.0758 0.7156 -2.0286 H 0 0 0 0 0 0 6.5382 0.9957 -0.0402 C 0 0 0 0 0 0 6.5436 1.4232 -0.9711 H 0 0 0 0 0 0 0.4870 -0.1830 -1.0053 C 0 0 0 0 0 0 5.2885 0.5088 0.4365 C 0 0 0 0 0 0 -2.3089 1.0937 0.3350 C 0 0 0 0 0 0 -2.4140 -0.3281 0.4404 C 0 0 0 0 0 0 7.8115 0.9819 0.5575 C 0 0 0 0 0 0 -0.4279 0.1541 -2.1350 C 0 0 0 0 0 0 -0.5699 1.2342 -2.1965 H 0 0 0 0 0 0 0.0048 -0.1912 -3.0765 H 0 0 0 0 0 0 -1.4032 -0.3212 -2.0531 H 0 0 0 0 0 0 5.0838 -0.0538 1.8041 C 0 0 0 0 0 0 4.2895 0.4967 2.3117 H 0 0 0 0 0 0 4.7965 -1.1042 1.7290 H 0 0 0 0 0 0 5.9505 0.0020 2.4512 H 0 0 0 0 0 0 -1.1661 1.8788 0.8888 C 0 0 0 0 0 0 -0.5929 2.3350 0.0812 H 0 0 0 0 0 0 -1.5410 2.6763 1.5333 H 0 0 0 0 0 0 -0.4961 1.2790 1.5033 H 0 0 0 0 0 0 -4.0751 -1.7256 1.7842 C 0 0 0 0 0 0 -3.9410 -1.0325 2.6183 H 0 0 0 0 0 0 -5.1017 -2.0998 1.8160 H 0 0 0 0 0 0 -3.4201 -2.5818 1.9484 H 0 0 0 0 0 0 -3.8270 -2.0807 -0.7260 C 0 0 0 0 0 0 -4.8078 -2.5591 -0.7800 H 0 0 0 0 0 0 -3.6184 -1.6284 -1.6967 H 0 0 0 0 0 0 -3.0921 -2.8713 -0.5624 H 0 0 0 0 0 0 -3.3969 1.9216 -0.2640 C 0 0 0 0 0 0 -2.9832 2.5266 -1.0753 H 0 0 0 0 0 0 -3.7772 2.6056 0.5007 H 0 0 0 0 0 0 -4.5899 1.1163 -0.8237 C 0 0 0 0 0 0 -5.4427 1.7826 -0.9809 H 0 0 0 0 0 0 -4.3261 0.6770 -1.7888 H 0 0 0 0 0 0 -4.9651 0.0124 0.1869 C 0 0 0 0 0 0 -5.2344 0.5080 1.1263 H 0 0 0 0 0 0 -5.8677 -0.4978 -0.1627 H 0 0 0 0 0 0 -3.7834 -1.0073 0.4195 C 0 0 0 0 0 0 8.8485 1.5424 -0.1009 O 0 0 0 0 0 0 9.7355 1.5267 0.3133 H 0 0 0 0 0 0 8.1013 0.4766 1.6622 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 11 17 1 0 0 0 13 18 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 15 38 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 50 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 47 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 47 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 48 49 1 0 0 0 M END $$$$ Molecule-195-Ketotifen Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 41 44 0 0 0 0 0 0 0 0999 V2000 -2.0906 3.0439 1.2355 C 0 0 0 0 0 0 -1.9047 3.7759 1.9253 H 0 0 0 0 0 0 -3.1270 3.2052 0.3035 C 0 0 0 0 0 0 -3.6878 4.0602 0.3063 H 0 0 0 0 0 0 -1.3112 1.8750 1.2212 C 0 0 0 0 0 0 -0.5787 1.7692 1.9278 H 0 0 0 0 0 0 -3.4043 2.1839 -0.6205 C 0 0 0 0 0 0 -4.1826 2.3109 -1.2720 H 0 0 0 0 0 0 -0.7739 -2.4007 1.5171 C 0 0 0 0 0 0 0.1445 -2.2844 1.9518 H 0 0 0 0 0 0 -1.5345 0.8618 0.2569 C 0 0 0 0 0 0 -2.6348 0.9957 -0.6378 C 0 0 0 0 0 0 -1.3374 -1.4950 0.6171 C 0 0 0 0 0 0 -1.6029 -3.4731 1.8004 C 0 0 0 0 0 0 -1.3468 -4.2296 2.4369 H 0 0 0 0 0 0 -2.6187 -1.9289 0.2139 C 0 0 0 0 0 0 -0.7017 -0.2862 0.2331 C 0 0 0 0 0 0 0.6634 -0.2010 -0.1887 C 0 0 0 0 0 0 -3.4340 -1.3069 -0.7608 C 0 0 0 0 0 0 -3.0029 -0.1230 -1.5481 C 0 0 0 0 0 0 -3.8000 0.1735 -2.2369 H 0 0 0 0 0 0 -2.1434 -0.3925 -2.1666 H 0 0 0 0 0 0 1.4784 -1.3957 -0.5778 C 0 0 0 0 0 0 1.0139 -2.3545 -0.3602 H 0 0 0 0 0 0 1.5873 -1.3660 -1.6655 H 0 0 0 0 0 0 1.3479 1.1194 -0.4070 C 0 0 0 0 0 0 0.8314 1.6747 -1.1940 H 0 0 0 0 0 0 1.2952 1.6984 0.5150 H 0 0 0 0 0 0 2.8985 -1.3555 0.0534 C 0 0 0 0 0 0 2.8368 -1.7281 1.0789 H 0 0 0 0 0 0 3.5310 -2.0481 -0.5112 H 0 0 0 0 0 0 2.8578 1.0270 -0.7663 C 0 0 0 0 0 0 2.9788 0.7498 -1.8181 H 0 0 0 0 0 0 3.3120 2.0125 -0.6256 H 0 0 0 0 0 0 4.9985 0.0270 0.0718 C 0 0 0 0 0 0 5.3629 -0.2647 -0.9160 H 0 0 0 0 0 0 5.3767 1.0240 0.3061 H 0 0 0 0 0 0 5.4039 -0.6624 0.8153 H 0 0 0 0 0 0 3.5112 0.0140 0.1131 N 0 0 0 0 0 0 -4.5746 -1.7711 -1.0034 O 0 0 0 0 0 0 -3.1285 -3.4041 0.9963 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 2 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 20 1 0 0 0 13 16 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 19 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 40 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 39 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 35 39 1 0 0 0 M END $$$$ Molecule-196-Loratadine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 50 53 0 0 0 0 0 0 0 0999 V2000 -3.7622 3.8522 0.4014 C 0 0 0 0 0 0 -4.3046 4.7185 0.4079 H 0 0 0 0 0 0 -2.3102 -1.6416 1.6606 C 0 0 0 0 0 0 -1.9325 -1.3161 2.5550 H 0 0 0 0 0 0 -3.8685 2.9482 -0.6688 C 0 0 0 0 0 0 -4.5053 3.1782 -1.4368 H 0 0 0 0 0 0 -3.3750 -2.5634 -0.7731 C 0 0 0 0 0 0 -3.7713 -2.9083 -1.6511 H 0 0 0 0 0 0 -3.0010 -2.8649 1.6147 C 0 0 0 0 0 0 -3.1145 -3.4126 2.4711 H 0 0 0 0 0 0 -2.1381 -0.8731 0.4866 C 0 0 0 0 0 0 -2.6874 -1.3270 -0.7420 C 0 0 0 0 0 0 -3.1226 1.7433 -0.6934 C 0 0 0 0 0 0 -3.5308 -3.3303 0.3976 C 0 0 0 0 0 0 -2.9019 3.5448 1.4644 C 0 0 0 0 0 0 -2.8085 4.1787 2.2602 H 0 0 0 0 0 0 -2.2481 1.4954 0.4079 C 0 0 0 0 0 0 -1.4372 0.3496 0.5382 C 0 0 0 0 0 0 -0.0171 0.4080 0.6638 C 0 0 0 0 0 0 4.0406 0.4686 -0.1741 C 0 0 0 0 0 0 6.5970 -2.2399 0.3053 C 0 0 0 0 0 0 6.2986 -2.8036 -0.5806 H 0 0 0 0 0 0 7.6783 -2.3218 0.4285 H 0 0 0 0 0 0 6.1080 -2.6706 1.1810 H 0 0 0 0 0 0 -2.5444 -0.4954 -1.9705 C 0 0 0 0 0 0 -2.9006 -1.0358 -2.8523 H 0 0 0 0 0 0 -1.4857 -0.2847 -2.1459 H 0 0 0 0 0 0 -3.3348 0.8394 -1.8717 C 0 0 0 0 0 0 -3.1080 1.4103 -2.7769 H 0 0 0 0 0 0 -4.3992 0.5868 -1.9058 H 0 0 0 0 0 0 0.8499 -0.8068 0.8094 C 0 0 0 0 0 0 1.3279 -0.7761 1.7922 H 0 0 0 0 0 0 0.2958 -1.7437 0.7507 H 0 0 0 0 0 0 0.7643 1.6856 0.5961 C 0 0 0 0 0 0 0.1500 2.5567 0.3691 H 0 0 0 0 0 0 1.2332 1.8610 1.5680 H 0 0 0 0 0 0 1.9491 -0.8400 -0.2860 C 0 0 0 0 0 0 2.5850 -1.7094 -0.0975 H 0 0 0 0 0 0 1.4798 -1.0019 -1.2616 H 0 0 0 0 0 0 1.8659 1.6039 -0.4940 C 0 0 0 0 0 0 1.3930 1.5662 -1.4806 H 0 0 0 0 0 0 2.4425 2.5329 -0.4596 H 0 0 0 0 0 0 6.1960 -0.7625 0.1504 C 0 0 0 0 0 0 6.5062 -0.2066 1.0392 H 0 0 0 0 0 0 6.6966 -0.3398 -0.7248 H 0 0 0 0 0 0 -2.1889 2.3947 1.4297 N 0 0 0 0 0 0 2.6803 0.4141 -0.3161 N 0 0 0 0 0 0 4.6545 1.5627 -0.1923 O 0 0 0 0 0 0 4.7747 -0.6677 -0.0098 O 0 0 0 0 0 0 -4.3581 -4.8063 0.3435 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 15 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 14 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 25 1 0 0 0 13 17 1 0 0 0 13 28 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 17 18 1 0 0 0 17 46 2 0 0 0 18 19 2 0 0 0 19 31 1 0 0 0 19 34 1 0 0 0 20 47 1 0 0 0 20 48 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 40 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 47 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 47 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 49 1 0 0 0 M END $$$$ Molecule-197-Mebeverine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 66 67 0 0 0 0 0 0 0 0999 V2000 -4.9724 -1.0328 -0.5008 C 0 0 0 0 0 0 -4.0676 -1.3495 -0.8604 H 0 0 0 0 0 0 6.6133 0.8774 -0.9247 C 0 0 0 0 0 0 6.4454 1.6190 -1.6091 H 0 0 0 0 0 0 5.8791 -0.5369 0.9102 C 0 0 0 0 0 0 5.1688 -0.8329 1.5845 H 0 0 0 0 0 0 7.8704 0.2454 -0.9061 C 0 0 0 0 0 0 8.5914 0.5359 -1.5706 H 0 0 0 0 0 0 7.1370 -1.1682 0.9270 C 0 0 0 0 0 0 7.3125 -1.9093 1.6072 H 0 0 0 0 0 0 -5.9063 -2.0069 -0.1121 C 0 0 0 0 0 0 -5.6547 -2.9927 -0.1999 H 0 0 0 0 0 0 -6.5427 0.7111 0.1090 C 0 0 0 0 0 0 -6.7877 1.6991 0.1950 H 0 0 0 0 0 0 -5.2703 0.3470 -0.3971 C 0 0 0 0 0 0 5.5972 0.4925 -0.0185 C 0 0 0 0 0 0 8.1445 -0.7816 0.0164 C 0 0 0 0 0 0 -7.1697 -1.6327 0.3927 C 0 0 0 0 0 0 -7.4916 -0.2597 0.5041 C 0 0 0 0 0 0 -4.3220 1.3212 -0.7812 C 0 0 0 0 0 0 3.2961 -0.2015 -2.0104 C 0 0 0 0 0 0 2.4454 -0.7982 -2.3447 H 0 0 0 0 0 0 3.4079 0.6656 -2.6626 H 0 0 0 0 0 0 4.1927 -0.8171 -2.1088 H 0 0 0 0 0 0 -0.1448 0.5335 1.4657 C 0 0 0 0 0 0 -0.4245 -0.4170 1.0085 H 0 0 0 0 0 0 -0.3232 0.4672 2.5408 H 0 0 0 0 0 0 -0.7777 1.3235 1.0670 H 0 0 0 0 0 0 4.2597 1.1531 -0.0320 C 0 0 0 0 0 0 4.0516 1.4927 0.9846 H 0 0 0 0 0 0 4.2934 2.0516 -0.6515 H 0 0 0 0 0 0 0.4790 1.6998 -2.3499 C 0 0 0 0 0 0 1.1065 1.1226 -3.0265 H 0 0 0 0 0 0 0.2624 2.6403 -2.8647 H 0 0 0 0 0 0 -0.8491 0.9204 -2.1482 C 0 0 0 0 0 0 -1.1353 0.4672 -3.1016 H 0 0 0 0 0 0 -0.6882 0.1021 -1.4442 H 0 0 0 0 0 0 3.0919 0.2357 -0.5340 C 0 0 0 0 0 0 3.1486 -0.7055 0.0232 H 0 0 0 0 0 0 1.3455 0.8351 1.2002 C 0 0 0 0 0 0 1.5987 1.8064 1.6352 H 0 0 0 0 0 0 1.9048 0.0836 1.7650 H 0 0 0 0 0 0 1.2778 2.0174 -1.0516 C 0 0 0 0 0 0 2.1451 2.6162 -1.3340 H 0 0 0 0 0 0 0.6560 2.6811 -0.4459 H 0 0 0 0 0 0 -2.0345 1.7957 -1.6749 C 0 0 0 0 0 0 -1.7417 2.4225 -0.8315 H 0 0 0 0 0 0 -2.3657 2.4437 -2.4909 H 0 0 0 0 0 0 9.9261 -2.3916 0.7797 C 0 0 0 0 0 0 9.9341 -2.0943 1.8296 H 0 0 0 0 0 0 9.3405 -3.3047 0.6609 H 0 0 0 0 0 0 10.9505 -2.5882 0.4629 H 0 0 0 0 0 0 -8.0307 -3.9809 0.7724 C 0 0 0 0 0 0 -7.2154 -4.3256 1.4106 H 0 0 0 0 0 0 -8.9693 -4.3794 1.1565 H 0 0 0 0 0 0 -7.8831 -4.3479 -0.2446 H 0 0 0 0 0 0 -9.2987 1.3674 1.2125 C 0 0 0 0 0 0 -8.7008 1.9365 1.9263 H 0 0 0 0 0 0 -9.3687 1.9151 0.2713 H 0 0 0 0 0 0 -10.3020 1.2392 1.6191 H 0 0 0 0 0 0 1.7131 0.8039 -0.2625 N 0 0 0 0 0 0 -4.5682 2.5469 -0.6727 O 0 0 0 0 0 0 9.3853 -1.3431 -0.0316 O 0 0 0 0 0 0 -8.1018 -2.5511 0.7818 O 0 0 0 0 0 0 -8.7212 0.0751 0.9961 O 0 0 0 0 0 0 -3.1097 0.9407 -1.2706 O 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 15 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 16 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 17 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 2 0 0 0 15 20 1 0 0 0 16 29 1 0 0 0 17 63 1 0 0 0 18 19 1 0 0 0 18 64 1 0 0 0 19 65 1 0 0 0 20 62 2 0 0 0 20 66 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 38 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 40 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 38 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 46 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 61 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 61 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 66 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 49 63 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 56 1 0 0 0 53 64 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 57 60 1 0 0 0 57 65 1 0 0 0 M END $$$$ Molecule-198-Mefenamic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 34 0 0 0 0 0 0 0 0999 V2000 -3.9334 -1.8044 0.8813 C 0 0 0 0 0 0 -4.7694 -2.3452 1.1163 H 0 0 0 0 0 0 2.0680 -1.6260 -1.8397 C 0 0 0 0 0 0 2.1218 -2.4119 -2.4923 H 0 0 0 0 0 0 -2.6643 -2.3789 1.0272 C 0 0 0 0 0 0 -2.5720 -3.3365 1.3747 H 0 0 0 0 0 0 3.2409 -1.0199 -1.3709 C 0 0 0 0 0 0 4.1387 -1.3891 -1.6959 H 0 0 0 0 0 0 -4.0539 -0.4831 0.4213 C 0 0 0 0 0 0 -4.9979 -0.0939 0.3426 H 0 0 0 0 0 0 -1.5211 -1.6350 0.6973 C 0 0 0 0 0 0 -0.6069 -2.0725 0.8303 H 0 0 0 0 0 0 0.8210 -1.1483 -1.4178 C 0 0 0 0 0 0 -0.0240 -1.5891 -1.7890 H 0 0 0 0 0 0 3.1880 0.0749 -0.4759 C 0 0 0 0 0 0 -2.9130 0.2959 0.0870 C 0 0 0 0 0 0 1.9161 0.5612 -0.0361 C 0 0 0 0 0 0 -1.6225 -0.3102 0.2011 C 0 0 0 0 0 0 0.7265 -0.0701 -0.5088 C 0 0 0 0 0 0 -3.1153 1.6322 -0.3427 C 0 0 0 0 0 0 4.4733 0.6804 -0.0241 C 0 0 0 0 0 0 4.5081 1.7333 -0.3076 H 0 0 0 0 0 0 4.5624 0.5989 1.0602 H 0 0 0 0 0 0 5.3477 0.1940 -0.4620 H 0 0 0 0 0 0 1.8537 1.7108 0.9182 C 0 0 0 0 0 0 2.3072 2.5930 0.4640 H 0 0 0 0 0 0 0.8416 1.9832 1.2146 H 0 0 0 0 0 0 2.3950 1.4632 1.8325 H 0 0 0 0 0 0 -0.5013 0.3851 -0.1390 N 0 0 0 0 0 0 -0.5987 1.3442 -0.1186 H 0 0 0 0 0 0 -2.1681 2.5964 -0.3051 O 0 0 0 0 0 0 -2.3998 3.4972 -0.6130 H 0 0 0 0 0 0 -4.2201 2.0332 -0.7757 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 15 17 2 0 0 0 15 21 1 0 0 0 16 18 2 0 0 0 16 20 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 18 29 1 0 0 0 19 29 1 0 0 0 20 31 1 0 0 0 20 33 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-199-Meloxicam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 36 38 0 0 0 0 0 0 0 0999 V2000 -4.2323 2.4662 -0.6380 C 0 0 0 0 0 0 -4.5194 3.4480 -0.6230 H 0 0 0 0 0 0 -5.2040 1.4536 -0.6402 C 0 0 0 0 0 0 -6.1972 1.6969 -0.6317 H 0 0 0 0 0 0 -2.8662 2.1311 -0.6536 C 0 0 0 0 0 0 -2.1911 2.8989 -0.6342 H 0 0 0 0 0 0 -4.8088 0.1067 -0.6483 C 0 0 0 0 0 0 -5.5261 -0.6238 -0.6433 H 0 0 0 0 0 0 -2.4353 0.7777 -0.6810 C 0 0 0 0 0 0 -3.4363 -0.2246 -0.6599 C 0 0 0 0 0 0 5.2172 -0.7183 0.0831 C 0 0 0 0 0 0 5.9531 -1.4266 0.1061 H 0 0 0 0 0 0 5.4493 0.6522 0.1412 C 0 0 0 0 0 0 3.1265 0.0622 -0.0222 C 0 0 0 0 0 0 -0.5131 -0.8044 -0.2783 C 0 0 0 0 0 0 -1.0543 0.4455 -0.7262 C 0 0 0 0 0 0 0.9075 -0.9699 -0.1898 C 0 0 0 0 0 0 6.7732 1.2880 0.2436 C 0 0 0 0 0 0 7.5726 0.5449 0.2690 H 0 0 0 0 0 0 6.9316 1.9408 -0.6160 H 0 0 0 0 0 0 6.8222 1.8837 1.1561 H 0 0 0 0 0 0 -1.0570 -2.9397 0.9369 C 0 0 0 0 0 0 -0.8488 -3.8411 0.3560 H 0 0 0 0 0 0 -0.1995 -2.7297 1.5786 H 0 0 0 0 0 0 -1.8824 -3.1495 1.6210 H 0 0 0 0 0 0 1.7758 0.0740 -0.1056 N 0 0 0 0 0 0 1.3745 0.9514 -0.1054 H 0 0 0 0 0 0 3.9180 -1.0248 -0.0074 N 0 0 0 0 0 0 -1.3738 -1.8423 0.0473 N 0 0 0 0 0 0 -0.2339 1.3811 -1.2739 O 0 0 0 0 0 0 -0.5764 2.2292 -1.6259 H 0 0 0 0 0 0 1.3924 -2.1267 -0.1976 O 0 0 0 0 0 0 -2.8176 -2.3877 -2.1411 O 0 0 0 0 0 0 -3.9668 -2.7761 0.1727 O 0 0 0 0 0 0 3.9811 1.5702 0.0793 S 0 0 0 0 0 0 -2.9308 -1.8786 -0.6401 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 28 1 0 0 0 13 18 1 0 0 0 13 35 1 0 0 0 14 26 1 0 0 0 14 28 2 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 26 1 0 0 0 17 32 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 29 1 0 0 0 26 27 1 0 0 0 29 36 1 0 0 0 30 31 1 0 0 0 33 36 2 0 0 0 34 36 2 0 0 0 M END $$$$ Molecule-200-Mifepristone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 64 68 0 0 0 0 0 0 0 0999 V2000 -2.5782 4.4920 2.0270 C 0 0 0 0 0 0 -2.9401 4.7163 2.8448 H 0 0 0 0 0 0 -2.1077 4.2067 0.9660 C 0 0 0 0 0 0 1.6157 -0.9479 -0.7565 C 0 0 0 0 0 0 0.8002 -1.4107 -1.1583 H 0 0 0 0 0 0 2.6758 0.5410 0.8296 C 0 0 0 0 0 0 2.6422 1.1868 1.6217 H 0 0 0 0 0 0 2.8746 -1.2688 -1.2965 C 0 0 0 0 0 0 2.9312 -1.9313 -2.0738 H 0 0 0 0 0 0 3.9355 0.2213 0.2925 C 0 0 0 0 0 0 4.7735 0.6469 0.6956 H 0 0 0 0 0 0 1.4813 -0.0171 0.3070 C 0 0 0 0 0 0 4.0513 -0.6848 -0.7822 C 0 0 0 0 0 0 -1.4997 -1.5885 1.1676 C 0 0 0 0 0 0 -1.0417 -0.4357 0.4605 C 0 0 0 0 0 0 -2.6248 -3.5551 2.9514 C 0 0 0 0 0 0 0.1441 2.4538 -1.5438 C 0 0 0 0 0 0 -0.2983 2.8217 -2.4698 H 0 0 0 0 0 0 0.9965 3.0943 -1.3079 H 0 0 0 0 0 0 0.5434 1.4686 -1.7585 H 0 0 0 0 0 0 -0.5933 -2.4630 1.9877 C 0 0 0 0 0 0 0.3444 -1.9951 2.2796 H 0 0 0 0 0 0 -0.3211 -3.3113 1.3528 H 0 0 0 0 0 0 -1.2807 -3.0211 3.2601 C 0 0 0 0 0 0 -0.6556 -3.8079 3.6912 H 0 0 0 0 0 0 -1.3862 -2.2241 4.0002 H 0 0 0 0 0 0 -3.3751 -3.0203 1.8923 C 0 0 0 0 0 0 -4.3301 -3.3626 1.7537 H 0 0 0 0 0 0 -2.9710 2.3149 -1.6282 C 0 0 0 0 0 0 -4.0393 2.0995 -1.5347 H 0 0 0 0 0 0 -2.6454 2.0312 -2.6330 H 0 0 0 0 0 0 -3.7779 -1.3408 0.0934 C 0 0 0 0 0 0 -4.2560 -0.4935 0.5910 H 0 0 0 0 0 0 -4.5648 -2.0236 -0.2411 H 0 0 0 0 0 0 -3.0052 -0.8539 -1.1491 C 0 0 0 0 0 0 -2.6334 -1.7358 -1.6825 H 0 0 0 0 0 0 -3.6874 -0.3412 -1.8296 H 0 0 0 0 0 0 -0.1594 1.9124 0.9335 C 0 0 0 0 0 0 -0.8012 2.0887 1.8019 H 0 0 0 0 0 0 0.7393 2.5055 1.1140 H 0 0 0 0 0 0 -2.6844 3.8171 -1.3584 C 0 0 0 0 0 0 -2.3378 4.2871 -2.2831 H 0 0 0 0 0 0 -3.6035 4.3360 -1.0635 H 0 0 0 0 0 0 0.1595 0.3659 0.9235 C 0 0 0 0 0 0 0.2950 0.1566 1.9875 H 0 0 0 0 0 0 -2.8571 -2.0072 1.0526 C 0 0 0 0 0 0 -1.7928 0.0508 -0.7633 C 0 0 0 0 0 0 -1.1259 -0.0177 -1.6225 H 0 0 0 0 0 0 -2.1528 1.5572 -0.5569 C 0 0 0 0 0 0 -0.8883 2.4570 -0.3470 C 0 0 0 0 0 0 -1.5656 3.8846 -0.2658 C 0 0 0 0 0 0 5.7428 -2.3569 -1.3341 C 0 0 0 0 0 0 5.8711 -2.6855 -2.3675 H 0 0 0 0 0 0 6.7045 -2.4298 -0.8217 H 0 0 0 0 0 0 5.0574 -3.0524 -0.8419 H 0 0 0 0 0 0 6.1260 0.0353 -1.8482 C 0 0 0 0 0 0 6.3810 -0.1984 -2.8842 H 0 0 0 0 0 0 5.6562 1.0228 -1.8427 H 0 0 0 0 0 0 7.0481 0.0980 -1.2666 H 0 0 0 0 0 0 5.2721 -0.9935 -1.3066 N 0 0 0 0 0 0 -0.6705 4.9721 -0.5184 O 0 0 0 0 0 0 -0.3208 4.8274 -1.4213 H 0 0 0 0 0 0 -3.1170 -4.4539 3.6712 O 0 0 0 0 0 0 -2.7700 1.5864 0.3529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 3 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 12 2 0 0 0 6 7 1 0 0 0 6 10 2 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 12 44 1 0 0 0 13 60 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 14 46 1 0 0 0 15 44 1 0 0 0 15 47 1 0 0 0 16 24 1 0 0 0 16 27 1 0 0 0 16 63 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 46 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 41 1 0 0 0 29 49 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 46 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 47 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 44 1 0 0 0 38 50 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 51 1 0 0 0 44 45 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 61 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 52 60 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 56 60 1 0 0 0 61 62 1 0 0 0 64 49 1 0 0 0 M END $$$$ Molecule-201-Morphine Cerius2 10300711153D 1 1.00000 40 44 0 0 0 0 0 0 0 0999 V2000 -2.2736 -3.8510 -0.0575 C 0 0 0 0 0 0 -2.0082 -2.4076 -0.3174 N 0 0 0 0 0 0 -1.4701 -2.1242 -1.6808 C 0 0 0 0 0 0 -1.2611 -0.6067 -1.9522 C 0 0 0 0 0 0 -0.7493 0.2232 -0.7090 C 0 0 0 0 0 0 0.2130 1.4116 -1.1012 C 0 0 0 0 0 0 -0.6181 2.5891 -1.0716 O 0 0 0 0 0 0 -1.7938 2.3499 -0.4584 C 0 0 0 0 0 0 -1.8563 1.0078 -0.1149 C 0 0 0 0 0 0 -2.8155 0.5353 0.8043 C 0 0 0 0 0 0 -2.6261 -0.8010 1.4310 C 0 0 0 0 0 0 -1.4313 -1.6344 0.8436 C 0 0 0 0 0 0 -0.2119 -0.7277 0.4189 C 0 0 0 0 0 0 0.4426 0.0277 1.4882 C 0 0 0 0 0 0 1.2106 1.0962 1.2101 C 0 0 0 0 0 0 1.4633 1.5277 -0.1620 C 0 0 0 0 0 0 2.0000 2.8516 -0.1867 O 0 0 0 0 0 0 -3.8534 1.4177 1.1875 C 0 0 0 0 0 0 -3.8664 2.7531 0.7224 C 0 0 0 0 0 0 -2.8154 3.2425 -0.0842 C 0 0 0 0 0 0 -2.7832 4.5414 -0.4634 O 0 0 0 0 0 0 2.2398 0.8662 -0.5583 H 0 0 0 0 0 0 0.5785 1.3176 -2.1269 H 0 0 0 0 0 0 0.5666 -1.3762 0.0039 H 0 0 0 0 0 0 -1.0744 -2.3230 1.6189 H 0 0 0 0 0 0 -2.8319 -3.9734 0.8727 H 0 0 0 0 0 0 -2.8744 -4.2840 -0.8598 H 0 0 0 0 0 0 -1.3361 -4.4062 0.0196 H 0 0 0 0 0 0 -0.5134 -2.6429 -1.7999 H 0 0 0 0 0 0 -2.1525 -2.5212 -2.4381 H 0 0 0 0 0 0 -0.5453 -0.5400 -2.7750 H 0 0 0 0 0 0 -2.1993 -0.1899 -2.3331 H 0 0 0 0 0 0 -2.4359 -0.6338 2.4945 H 0 0 0 0 0 0 -3.5580 -1.3685 1.3574 H 0 0 0 0 0 0 0.3299 -0.2581 2.4338 H 0 0 0 0 0 0 1.6447 1.5833 1.9603 H 0 0 0 0 0 0 2.8057 2.8227 0.3715 H 0 0 0 0 0 0 -4.5888 1.1000 1.8236 H 0 0 0 0 0 0 -4.6270 3.3774 0.9989 H 0 0 0 0 0 0 -3.4916 5.1601 -0.1891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 2 1 0 0 0 12 13 1 0 0 0 13 5 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 6 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 8 2 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 22 16 1 0 0 0 23 6 1 0 0 0 24 13 1 0 0 0 25 12 1 0 0 0 M END $$$$ Molecule-202-Moxifloxacin Cerius2 10300711153D 1 1.00000 53 57 0 0 0 0 0 0 0 0999 V2000 5.8750 -2.9662 -0.2987 C 0 0 0 0 0 0 5.6401 -4.2611 0.2102 C 0 0 0 0 0 0 6.7251 -4.9933 0.7784 C 0 0 0 0 0 0 7.1534 -2.4052 -0.2419 C 0 0 0 0 0 0 8.2517 -3.1364 0.2645 C 0 0 0 0 0 0 8.0686 -4.4820 0.7140 C 0 0 0 0 0 0 9.2077 -5.1979 1.0705 N 0 0 0 0 0 0 10.4279 -4.5860 1.1966 C 0 0 0 0 0 0 10.6486 -3.2415 0.8382 C 0 0 0 0 0 0 9.5353 -2.5350 0.3311 C 0 0 0 0 0 0 4.3758 -4.7563 0.0905 N 0 0 0 0 0 0 3.2884 -4.3549 0.9240 C 0 0 0 0 0 0 3.9819 -5.5420 -1.0354 C 0 0 0 0 0 0 2.5034 -5.9320 -0.7729 C 0 0 0 0 0 0 2.1933 -5.4068 0.6591 C 0 0 0 0 0 0 0.8342 -4.8222 0.8301 N 0 0 0 0 0 0 -0.2255 -5.5828 0.1310 C 0 0 0 0 0 0 0.0220 -5.6504 -1.4055 C 0 0 0 0 0 0 1.4950 -5.3604 -1.8123 C 0 0 0 0 0 0 9.2086 -6.6241 1.3356 C 0 0 0 0 0 0 8.7648 -7.5580 0.1881 C 0 0 0 0 0 0 10.2266 -7.5463 0.6258 C 0 0 0 0 0 0 11.9389 -2.6745 0.9803 C 0 0 0 0 0 0 13.0006 -3.3926 1.4117 O 0 0 0 0 0 0 12.2056 -1.4786 0.7284 O 0 0 0 0 0 0 4.9209 -2.2474 -0.8364 F 0 0 0 0 0 0 6.5459 -6.1715 1.4520 O 0 0 0 0 0 0 5.4135 -6.9076 1.9234 C 0 0 0 0 0 0 9.6791 -1.3503 -0.0593 O 0 0 0 0 0 0 2.3108 -6.2292 1.3732 H 0 0 0 0 0 0 2.4118 -7.0240 -0.7836 H 0 0 0 0 0 0 7.2733 -1.4490 -0.5887 H 0 0 0 0 0 0 11.2247 -5.1256 1.5558 H 0 0 0 0 0 0 2.9431 -3.3613 0.6230 H 0 0 0 0 0 0 3.5595 -4.3266 1.9824 H 0 0 0 0 0 0 4.6083 -6.4335 -1.1288 H 0 0 0 0 0 0 4.0856 -4.9569 -1.9544 H 0 0 0 0 0 0 -0.2728 -6.5938 0.5471 H 0 0 0 0 0 0 -1.1855 -5.1009 0.3287 H 0 0 0 0 0 0 -0.6246 -4.9279 -1.9116 H 0 0 0 0 0 0 -0.2601 -6.6446 -1.7635 H 0 0 0 0 0 0 1.6320 -4.2767 -1.8840 H 0 0 0 0 0 0 1.6939 -5.7876 -2.7990 H 0 0 0 0 0 0 8.9108 -6.9593 2.3327 H 0 0 0 0 0 0 8.1885 -8.4364 0.4839 H 0 0 0 0 0 0 8.5588 -7.0861 -0.7747 H 0 0 0 0 0 0 10.9098 -7.0907 -0.0932 H 0 0 0 0 0 0 10.5508 -8.4280 1.1815 H 0 0 0 0 0 0 5.7768 -7.7783 2.4693 H 0 0 0 0 0 0 4.7976 -7.2616 1.1008 H 0 0 0 0 0 0 4.8207 -6.3004 2.6060 H 0 0 0 0 0 0 0.6181 -4.8209 1.8301 H 0 0 0 0 0 0 13.8721 -2.9510 1.4940 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 6 2 0 0 0 3 27 1 0 0 0 4 1 1 0 0 0 4 32 1 0 0 0 5 4 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 29 2 0 0 0 11 12 1 0 0 0 12 15 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 11 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 13 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 31 1 1 0 0 15 16 1 0 0 0 15 30 1 1 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 22 1 0 0 0 20 44 1 0 0 0 21 20 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 21 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 53 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END $$$$ Molecule-203-Nalidixic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 29 30 0 0 0 0 0 0 0 0999 V2000 0.9133 -2.5149 0.1988 C 0 0 0 0 0 0 0.6367 -3.4982 0.1366 H 0 0 0 0 0 0 2.1926 -2.2078 0.6910 C 0 0 0 0 0 0 2.8231 -2.9604 0.9776 H 0 0 0 0 0 0 0.0272 -1.4849 -0.2022 C 0 0 0 0 0 0 2.5900 -0.8607 0.7826 C 0 0 0 0 0 0 0.4627 -0.1360 -0.0937 C 0 0 0 0 0 0 -1.2696 -1.7392 -0.7058 C 0 0 0 0 0 0 -3.4259 -0.8720 -1.6020 C 0 0 0 0 0 0 3.9208 -0.4812 1.2914 C 0 0 0 0 0 0 4.6969 -0.9215 0.6631 H 0 0 0 0 0 0 4.0478 0.6033 1.2891 H 0 0 0 0 0 0 4.0426 -0.8413 2.3144 H 0 0 0 0 0 0 -0.0341 2.8086 1.0964 C 0 0 0 0 0 0 0.5963 2.2261 1.7698 H 0 0 0 0 0 0 0.2828 3.8523 1.1412 H 0 0 0 0 0 0 -1.0691 2.7424 1.4368 H 0 0 0 0 0 0 -2.1201 -0.6736 -1.0935 C 0 0 0 0 0 0 0.0823 2.2860 -0.3535 C 0 0 0 0 0 0 -0.5020 2.9552 -0.9938 H 0 0 0 0 0 0 1.1172 2.3895 -0.6937 H 0 0 0 0 0 0 -1.6121 0.6401 -0.9526 C 0 0 0 0 0 0 -2.2126 1.4274 -1.2203 H 0 0 0 0 0 0 1.7157 0.1000 0.3895 N 0 0 0 0 0 0 -0.3563 0.9028 -0.4682 N 0 0 0 0 0 0 -4.2207 0.1579 -1.9683 O 0 0 0 0 0 0 -5.1165 -0.0359 -2.3143 H 0 0 0 0 0 0 -1.6533 -2.9303 -0.8025 O 0 0 0 0 0 0 -3.9510 -1.9971 -1.7548 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 6 10 1 0 0 0 6 24 2 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 18 1 0 0 0 8 28 2 0 0 0 9 18 1 0 0 0 9 26 1 0 0 0 9 29 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 19 1 0 0 0 18 22 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 M END $$$$ Molecule-204-Nisoldipine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 52 53 0 0 0 0 0 0 0 0999 V2000 -1.1970 1.8290 -2.7233 C 0 0 0 0 0 0 -1.1967 1.5029 -3.6931 H 0 0 0 0 0 0 -1.2903 3.1973 -2.4445 C 0 0 0 0 0 0 -1.3551 3.8728 -3.2102 H 0 0 0 0 0 0 -1.1056 0.9078 -1.6695 C 0 0 0 0 0 0 -1.0453 -0.0854 -1.9106 H 0 0 0 0 0 0 -1.2966 3.6370 -1.1123 C 0 0 0 0 0 0 -1.3665 4.6447 -0.9407 H 0 0 0 0 0 0 -1.0974 1.3230 -0.3093 C 0 0 0 0 0 0 -1.2043 2.7265 -0.0258 C 0 0 0 0 0 0 -2.2933 -0.5595 0.7475 C 0 0 0 0 0 0 0.2843 -0.5395 0.5669 C 0 0 0 0 0 0 -2.2274 -1.9286 0.3742 C 0 0 0 0 0 0 0.1850 -1.9162 0.2281 C 0 0 0 0 0 0 -3.5008 0.0894 1.1268 C 0 0 0 0 0 0 1.5242 0.1371 0.7344 C 0 0 0 0 0 0 -3.3938 -2.8354 0.2296 C 0 0 0 0 0 0 -4.0885 -2.4327 -0.5092 H 0 0 0 0 0 0 -3.1020 -3.8335 -0.1049 H 0 0 0 0 0 0 -3.9005 -2.9475 1.1892 H 0 0 0 0 0 0 1.3316 -2.8176 -0.0426 C 0 0 0 0 0 0 1.9786 -2.8744 0.8339 H 0 0 0 0 0 0 1.0128 -3.8353 -0.2802 H 0 0 0 0 0 0 1.8961 -2.4446 -0.8966 H 0 0 0 0 0 0 6.1235 1.0604 -0.4237 C 0 0 0 0 0 0 6.8071 0.5164 0.2320 H 0 0 0 0 0 0 6.6120 1.2131 -1.3884 H 0 0 0 0 0 0 5.9280 2.0423 0.0127 H 0 0 0 0 0 0 5.0536 -1.0868 -1.3063 C 0 0 0 0 0 0 5.5607 -0.9340 -2.2613 H 0 0 0 0 0 0 5.6745 -1.7316 -0.6807 H 0 0 0 0 0 0 4.1122 -1.5977 -1.5072 H 0 0 0 0 0 0 -1.0062 0.2359 0.7404 C 0 0 0 0 0 0 -0.9440 0.6412 1.7499 H 0 0 0 0 0 0 4.7956 0.2752 -0.6064 C 0 0 0 0 0 0 4.1522 0.8698 -1.2631 H 0 0 0 0 0 0 4.0516 0.1062 0.7493 C 0 0 0 0 0 0 4.6129 -0.5617 1.4063 H 0 0 0 0 0 0 3.9898 1.0758 1.2516 H 0 0 0 0 0 0 -5.9764 0.0345 1.5060 C 0 0 0 0 0 0 -6.7504 -0.7264 1.4028 H 0 0 0 0 0 0 -5.9505 0.3738 2.5431 H 0 0 0 0 0 0 -6.2192 0.8761 0.8546 H 0 0 0 0 0 0 -1.2411 3.2660 1.2274 N 0 3 0 0 0 0 -1.0287 -2.5065 0.1297 N 0 0 0 0 0 0 -1.0393 -3.4438 -0.1238 H 0 0 0 0 0 0 -2.0040 4.1545 1.5061 O 0 5 0 0 0 0 -3.4839 1.2918 1.4817 O 0 0 0 0 0 0 1.5355 1.3500 1.0472 O 0 0 0 0 0 0 -0.4935 2.9449 2.1100 O 0 0 0 0 0 0 -4.7128 -0.5316 1.1367 O 0 0 0 0 0 0 2.7390 -0.4569 0.5598 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 44 1 0 0 0 11 13 2 0 0 0 11 15 1 0 0 0 11 33 1 0 0 0 12 14 2 0 0 0 12 16 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 45 1 0 0 0 14 21 1 0 0 0 14 45 1 0 0 0 15 48 2 0 0 0 15 51 1 0 0 0 16 49 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 35 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 29 35 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 52 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 40 51 1 0 0 0 44 47 1 0 0 0 44 50 2 0 0 0 45 46 1 0 0 0 M CHG 2 44 1 47 -1 M END $$$$ Molecule-205-Papaverine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 46 48 0 0 0 0 0 0 0 0999 V2000 -2.1942 -2.1633 0.5182 C 0 0 0 0 0 0 -1.2686 -1.2973 1.1699 C 0 0 0 0 0 0 -3.2963 -1.6219 -0.1789 C 0 0 0 0 0 0 -3.9529 -2.2510 -0.6450 H 0 0 0 0 0 0 -1.5061 0.0960 1.1125 C 0 0 0 0 0 0 -0.8806 0.7454 1.5886 H 0 0 0 0 0 0 -2.0054 -3.5617 0.5720 C 0 0 0 0 0 0 -2.6575 -4.2055 0.1162 H 0 0 0 0 0 0 1.9252 1.0789 1.7777 C 0 0 0 0 0 0 1.4598 1.5638 2.5494 H 0 0 0 0 0 0 2.7167 1.8260 0.8893 C 0 0 0 0 0 0 2.8006 2.8325 1.0383 H 0 0 0 0 0 0 2.4535 -0.9372 0.5397 C 0 0 0 0 0 0 2.3702 -1.9492 0.4084 H 0 0 0 0 0 0 1.7702 -0.3146 1.6094 C 0 0 0 0 0 0 -3.5088 -0.2272 -0.2477 C 0 0 0 0 0 0 -2.5985 0.6395 0.4100 C 0 0 0 0 0 0 3.3835 1.2037 -0.1904 C 0 0 0 0 0 0 3.2476 -0.2002 -0.3626 C 0 0 0 0 0 0 -0.9025 -4.0793 1.2649 C 0 0 0 0 0 0 -0.7477 -5.0877 1.3205 H 0 0 0 0 0 0 -0.1542 -1.8771 1.8447 C 0 0 0 0 0 0 0.9223 -1.1153 2.5385 C 0 0 0 0 0 0 1.5883 -1.8023 3.0692 H 0 0 0 0 0 0 0.4579 -0.4897 3.3048 H 0 0 0 0 0 0 -5.6088 -0.3492 -1.6633 C 0 0 0 0 0 0 -5.1889 -0.9265 -2.4887 H 0 0 0 0 0 0 -6.1823 -1.0066 -1.0078 H 0 0 0 0 0 0 -6.2771 0.4092 -2.0707 H 0 0 0 0 0 0 -3.6063 2.8954 -0.1685 C 0 0 0 0 0 0 -3.3272 3.9200 0.0769 H 0 0 0 0 0 0 -3.5933 2.7791 -1.2533 H 0 0 0 0 0 0 -4.6114 2.7061 0.2121 H 0 0 0 0 0 0 4.4406 3.3219 -1.0962 C 0 0 0 0 0 0 4.9589 3.6240 -0.1846 H 0 0 0 0 0 0 5.0855 3.5267 -1.9506 H 0 0 0 0 0 0 3.5211 3.8992 -1.2057 H 0 0 0 0 0 0 4.6765 -0.5505 -2.4287 C 0 0 0 0 0 0 4.9353 -1.4331 -3.0135 H 0 0 0 0 0 0 4.1638 0.1613 -3.0776 H 0 0 0 0 0 0 5.5947 -0.1043 -2.0435 H 0 0 0 0 0 0 -0.0335 -3.2325 1.8622 N 0 0 0 0 0 0 -4.5666 0.3029 -0.9287 O 0 0 0 0 0 0 -2.6651 2.0041 0.4373 O 0 0 0 0 0 0 4.1505 1.9197 -1.0643 O 0 0 0 0 0 0 3.8242 -0.9472 -1.3503 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 2 0 0 0 2 5 1 0 0 0 2 22 2 0 0 0 3 4 1 0 0 0 3 16 2 0 0 0 5 6 1 0 0 0 5 17 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 2 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 42 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 43 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 44 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 45 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 38 46 1 0 0 0 M END $$$$ Molecule-206-Phenazopyridine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 27 28 0 0 0 0 0 0 0 0999 V2000 5.0618 0.0365 -0.3114 C 0 0 0 0 0 0 6.0739 0.1749 -0.3539 H 0 0 0 0 0 0 4.2118 1.1315 -0.0737 C 0 0 0 0 0 0 4.6058 2.0661 0.0566 H 0 0 0 0 0 0 4.5185 -1.2487 -0.4904 C 0 0 0 0 0 0 5.1361 -2.0449 -0.6632 H 0 0 0 0 0 0 2.8186 0.9409 -0.0152 C 0 0 0 0 0 0 2.2146 1.7471 0.1584 H 0 0 0 0 0 0 3.1249 -1.4389 -0.4318 C 0 0 0 0 0 0 2.7422 -2.3789 -0.5638 H 0 0 0 0 0 0 -1.8953 -1.2235 -0.0706 C 0 0 0 0 0 0 -1.2982 -2.0351 -0.2446 H 0 0 0 0 0 0 -3.2899 -1.4014 -0.0099 C 0 0 0 0 0 0 -3.6979 -2.3302 -0.1383 H 0 0 0 0 0 0 2.2620 -0.3481 -0.1941 C 0 0 0 0 0 0 -1.3263 0.0596 0.1065 C 0 0 0 0 0 0 -4.1089 -0.2830 0.2297 C 0 0 0 0 0 0 -2.2048 1.1436 0.3441 C 0 0 0 0 0 0 -3.5455 0.9384 0.3968 N 0 0 0 0 0 0 0.9338 -0.5960 -0.1493 N 0 0 0 0 0 0 0.0065 0.2881 0.0582 N 0 0 0 0 0 0 -5.4436 -0.3931 0.2978 N 0 0 0 0 0 0 -5.8720 -1.2552 0.1818 H 0 0 0 0 0 0 -5.9825 0.3961 0.4643 H 0 0 0 0 0 0 -1.7707 2.4021 0.5258 N 0 0 0 0 0 0 -0.8217 2.5998 0.4973 H 0 0 0 0 0 0 -2.4098 3.1130 0.6858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 15 20 1 0 0 0 16 18 2 0 0 0 16 21 1 0 0 0 17 19 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 M END $$$$ Molecule-207-Phenytoin Cerius2 10300711153D 1 1.00000 31 33 0 0 0 0 0 0 0 0999 V2000 -3.6173 2.3824 2.5492 O 0 0 0 0 0 0 -3.0235 1.9081 1.5594 C 0 0 0 0 0 0 -3.1837 2.3017 0.3010 N 0 0 0 0 0 0 -2.3870 1.5690 -0.4806 C 0 0 0 0 0 0 -2.3496 1.7351 -1.7209 O 0 0 0 0 0 0 -1.6010 0.5765 0.3067 C 0 0 0 0 0 0 -2.1254 0.9192 1.5962 N 0 0 0 0 0 0 -0.1079 0.7782 0.3749 C 0 0 0 0 0 0 0.5875 1.7580 -0.3828 C 0 0 0 0 0 0 1.9841 1.9016 -0.2852 C 0 0 0 0 0 0 2.7200 1.0690 0.5739 C 0 0 0 0 0 0 2.0577 0.0931 1.3361 C 0 0 0 0 0 0 0.6616 -0.0482 1.2366 C 0 0 0 0 0 0 -1.9453 -0.8164 -0.1563 C 0 0 0 0 0 0 -1.4995 -1.2675 -1.4266 C 0 0 0 0 0 0 -1.7964 -2.5625 -1.8893 C 0 0 0 0 0 0 -2.5475 -3.4388 -1.0889 C 0 0 0 0 0 0 -3.0001 -3.0181 0.1727 C 0 0 0 0 0 0 -2.7019 -1.7221 0.6333 C 0 0 0 0 0 0 -3.7796 3.0022 0.0011 H 0 0 0 0 0 0 -1.8590 0.4842 2.4199 H 0 0 0 0 0 0 0.0908 2.3839 -1.0180 H 0 0 0 0 0 0 2.4655 2.6132 -0.8404 H 0 0 0 0 0 0 3.7349 1.1734 0.6443 H 0 0 0 0 0 0 2.5911 -0.5143 1.9628 H 0 0 0 0 0 0 0.2060 -0.7679 1.8037 H 0 0 0 0 0 0 -0.9486 -0.6509 -2.0294 H 0 0 0 0 0 0 -1.4656 -2.8666 -2.8081 H 0 0 0 0 0 0 -2.7643 -4.3805 -1.4236 H 0 0 0 0 0 0 -3.5470 -3.6557 0.7564 H 0 0 0 0 0 0 -3.0480 -1.4514 1.5557 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 7 2 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 8 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 14 1 0 0 0 19 31 1 0 0 0 M END $$$$ Molecule-208-Protionamide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 24 24 0 0 0 0 0 0 0 0999 V2000 -2.2485 -1.7744 0.2556 C 0 0 0 0 0 0 -3.1456 -2.2108 0.4776 H 0 0 0 0 0 0 -0.8293 0.1447 -0.1688 C 0 0 0 0 0 0 -0.6763 1.1525 -0.2479 H 0 0 0 0 0 0 -2.1127 -0.3662 0.1570 C 0 0 0 0 0 0 -1.1404 -2.6097 0.0344 C 0 0 0 0 0 0 -1.2321 -3.6251 0.1019 H 0 0 0 0 0 0 0.2632 -0.7265 -0.3818 C 0 0 0 0 0 0 -3.2092 0.5034 0.3719 C 0 0 0 0 0 0 3.7178 1.0201 0.1036 C 0 0 0 0 0 0 4.1474 1.5456 0.9588 H 0 0 0 0 0 0 4.3616 0.1731 -0.1423 H 0 0 0 0 0 0 3.6902 1.7043 -0.7469 H 0 0 0 0 0 0 1.6168 -0.2258 -0.7237 C 0 0 0 0 0 0 1.5393 0.4308 -1.5943 H 0 0 0 0 0 0 2.2550 -1.0683 -1.0063 H 0 0 0 0 0 0 2.2928 0.5330 0.4505 C 0 0 0 0 0 0 2.3533 -0.1270 1.3209 H 0 0 0 0 0 0 1.6906 1.4028 0.7261 H 0 0 0 0 0 0 -3.2370 1.7595 -0.1113 N 0 0 0 0 0 0 -2.5009 2.1017 -0.6406 H 0 0 0 0 0 0 -4.0033 2.3282 0.0651 H 0 0 0 0 0 0 0.0603 -2.0654 -0.2738 N 0 0 0 0 0 0 -4.6225 0.0542 1.2807 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 8 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 23 2 0 0 0 8 14 1 0 0 0 8 23 1 0 0 0 9 20 1 0 0 0 9 24 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END $$$$ Molecule-209-Quinalbarbitone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 35 35 0 0 0 0 0 0 0 0999 V2000 1.8884 3.6623 0.1324 C 0 0 0 0 0 0 1.5415 3.9689 1.0101 H 0 0 0 0 0 0 2.0841 4.3446 -0.5616 H 0 0 0 0 0 0 1.1955 0.1441 -1.9843 O 0 0 0 0 0 0 2.0926 2.3630 -0.1230 C 0 0 0 0 0 0 2.4596 2.1277 -1.0158 H 0 0 0 0 0 0 1.3366 -0.4885 -0.9150 C 0 0 0 0 0 0 2.0611 -2.5487 -0.0306 C 0 0 0 0 0 0 1.1710 -0.9772 1.4779 C 0 0 0 0 0 0 -3.7968 -2.0595 0.1048 C 0 0 0 0 0 0 -4.8123 -2.0019 0.5017 H 0 0 0 0 0 0 -3.8525 -2.1351 -0.9831 H 0 0 0 0 0 0 -3.3208 -2.9594 0.4998 H 0 0 0 0 0 0 -1.0621 1.7018 -0.3335 C 0 0 0 0 0 0 -0.6481 2.5845 0.1491 H 0 0 0 0 0 0 -0.7307 1.6749 -1.3708 H 0 0 0 0 0 0 -2.1430 1.8376 -0.3328 H 0 0 0 0 0 0 -3.0013 -0.8000 0.5179 C 0 0 0 0 0 0 -3.5393 0.0728 0.1443 H 0 0 0 0 0 0 -2.9843 -0.7458 1.6098 H 0 0 0 0 0 0 -1.5412 -0.8061 -0.0212 C 0 0 0 0 0 0 -1.0916 -1.7421 0.3167 H 0 0 0 0 0 0 -1.5662 -0.8442 -1.1143 H 0 0 0 0 0 0 1.8560 1.2866 0.8364 C 0 0 0 0 0 0 2.8581 0.8999 1.0547 H 0 0 0 0 0 0 1.4801 1.7042 1.7771 H 0 0 0 0 0 0 -0.6476 0.4088 0.4374 C 0 0 0 0 0 0 -0.9161 0.6209 1.4786 H 0 0 0 0 0 0 0.9160 0.0790 0.4212 C 0 0 0 0 0 0 1.7128 -2.1846 1.2146 N 0 0 0 0 0 0 1.8723 -1.7176 -1.0691 N 0 0 0 0 0 0 2.1241 -2.0126 -1.9564 H 0 0 0 0 0 0 2.5610 -3.6752 -0.2260 O 0 0 0 0 0 0 0.8970 -0.7761 2.6831 O 0 0 0 0 0 0 1.8546 -2.8068 1.9429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 7 29 1 0 0 0 7 31 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 33 2 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 34 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 27 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 29 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-210-Rabeprazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 46 48 0 0 0 0 0 0 0 0999 V2000 -6.2704 -0.0324 0.3167 C 0 0 0 0 0 0 -5.7386 1.1555 -0.1731 C 0 0 0 0 0 0 -6.5597 2.1174 -0.7844 C 0 0 0 0 0 0 -6.1619 2.9873 -1.1430 H 0 0 0 0 0 0 -7.6419 -0.3183 0.2220 C 0 0 0 0 0 0 -8.0189 -1.1953 0.5861 H 0 0 0 0 0 0 -7.9427 1.8496 -0.8899 C 0 0 0 0 0 0 -8.5595 2.5355 -1.3311 H 0 0 0 0 0 0 -8.4800 0.6397 -0.3898 C 0 0 0 0 0 0 -9.4828 0.4570 -0.4719 H 0 0 0 0 0 0 2.0571 -2.5035 -0.3466 C 0 0 0 0 0 0 2.9650 -2.9682 -0.3163 H 0 0 0 0 0 0 0.6629 -0.4871 -0.2593 C 0 0 0 0 0 0 1.9475 -1.1018 -0.2113 C 0 0 0 0 0 0 0.9026 -3.2752 -0.5280 C 0 0 0 0 0 0 0.9621 -4.2900 -0.6306 H 0 0 0 0 0 0 -0.4800 -1.3251 -0.4356 C 0 0 0 0 0 0 -4.1251 -0.0074 0.6658 C 0 0 0 0 0 0 0.5152 0.9925 -0.1430 C 0 0 0 0 0 0 0.0388 1.3892 -1.0407 H 0 0 0 0 0 0 -0.0943 1.2423 0.7251 H 0 0 0 0 0 0 1.4668 1.5119 -0.0281 H 0 0 0 0 0 0 5.2843 0.5894 0.2660 C 0 0 0 0 0 0 4.9458 1.0875 1.1786 H 0 0 0 0 0 0 5.1162 1.2701 -0.5728 H 0 0 0 0 0 0 4.4405 -0.6871 0.0521 C 0 0 0 0 0 0 4.7467 -1.1828 -0.8730 H 0 0 0 0 0 0 4.5848 -1.3703 0.8933 H 0 0 0 0 0 0 6.7986 0.3018 0.3829 C 0 0 0 0 0 0 6.9746 -0.3666 1.2315 H 0 0 0 0 0 0 7.1454 -0.1841 -0.5345 H 0 0 0 0 0 0 -1.8875 -0.8538 -0.4952 C 0 0 0 0 0 0 -1.9552 0.0225 -1.1411 H 0 0 0 0 0 0 -2.5306 -1.6216 -0.9362 H 0 0 0 0 0 0 8.9176 1.4262 0.7041 C 0 0 0 0 0 0 9.3360 2.4228 0.8476 H 0 0 0 0 0 0 9.1865 0.8149 1.5685 H 0 0 0 0 0 0 9.3576 0.9975 -0.1991 H 0 0 0 0 0 0 -5.2546 -0.7302 0.8305 N 0 0 0 0 0 0 -5.3108 -1.6066 1.2471 H 0 0 0 0 0 0 -4.4158 1.1602 0.0509 N 0 0 0 0 0 0 -0.3025 -2.6659 -0.5656 N 0 0 0 0 0 0 -2.8093 -1.9477 1.6067 O 0 0 0 0 0 0 3.0565 -0.3223 -0.0354 O 0 0 0 0 0 0 7.4901 1.5499 0.5788 O 0 0 0 0 0 0 -2.5036 -0.4442 1.1602 S 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 13 19 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 42 2 0 0 0 17 32 1 0 0 0 17 42 1 0 0 0 18 39 1 0 0 0 18 41 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 44 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 45 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 46 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 35 45 1 0 0 0 39 40 1 0 0 0 43 46 2 0 0 0 M END $$$$ Molecule-211-Riluzole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 20 21 0 0 0 0 0 0 0 0999 V2000 1.1974 0.5653 0.0446 C 0 0 0 0 0 0 0.9439 -0.8073 0.0344 C 0 0 0 0 0 0 0.1411 1.4912 0.0310 C 0 0 0 0 0 0 0.3334 2.4954 0.0386 H 0 0 0 0 0 0 -0.3763 -1.2900 0.0102 C 0 0 0 0 0 0 -0.5527 -2.2970 0.0029 H 0 0 0 0 0 0 -1.1856 1.0144 0.0068 C 0 0 0 0 0 0 -1.9505 1.6904 -0.0031 H 0 0 0 0 0 0 -1.4542 -0.3781 -0.0038 C 0 0 0 0 0 0 3.2444 -0.2636 0.0752 C 0 0 0 0 0 0 -3.9839 -0.2694 -0.0456 C 0 0 0 0 0 0 -4.9508 -1.2398 -0.0660 F 0 0 0 0 0 0 -4.1265 0.5071 -1.1690 F 0 0 0 0 0 0 -4.1640 0.4973 1.0791 F 0 0 0 0 0 0 2.5033 0.8549 0.0677 N 0 0 0 0 0 0 4.5817 -0.2105 0.0977 N 0 0 0 0 0 0 5.1013 -1.0288 0.1029 H 0 0 0 0 0 0 5.0281 0.6499 0.1090 H 0 0 0 0 0 0 -2.7059 -0.9167 -0.0271 O 0 0 0 0 0 0 2.3804 -1.7711 0.0542 S 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 15 1 0 0 0 2 5 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 10 15 2 0 0 0 10 16 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END $$$$ Molecule-212-Sparfloxacin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 50 53 0 0 0 0 0 0 0 0999 V2000 2.2296 -1.2767 0.1529 C 0 0 0 0 0 0 -0.1590 -1.8327 0.4367 C 0 0 0 0 0 0 0.4833 0.3805 -0.3164 C 0 0 0 0 0 0 1.2000 -2.2110 0.4882 C 0 0 0 0 0 0 1.8724 0.0703 -0.1877 C 0 0 0 0 0 0 -0.5350 -0.5409 0.0227 C 0 0 0 0 0 0 4.6170 -0.6906 -0.2195 C 0 0 0 0 0 0 4.1887 0.6253 -0.4726 C 0 0 0 0 0 0 4.8981 1.3255 -0.7209 H 0 0 0 0 0 0 3.6134 -1.6251 0.1317 C 0 0 0 0 0 0 5.9976 -1.0028 -0.3142 C 0 0 0 0 0 0 -3.5221 -0.5211 2.6683 C 0 0 0 0 0 0 -3.0751 0.0363 3.4940 H 0 0 0 0 0 0 -4.4798 -0.9225 3.0041 H 0 0 0 0 0 0 -2.8570 -1.3476 2.4253 H 0 0 0 0 0 0 -4.2813 -2.5727 -0.0663 C 0 0 0 0 0 0 -3.9977 -3.2675 -0.8593 H 0 0 0 0 0 0 -3.6550 -2.7667 0.7986 H 0 0 0 0 0 0 -5.3181 -2.7752 0.2096 H 0 0 0 0 0 0 3.4443 3.4520 0.2909 C 0 0 0 0 0 0 3.6240 4.4218 -0.1761 H 0 0 0 0 0 0 4.1711 3.0651 1.0076 H 0 0 0 0 0 0 1.9893 3.1654 0.6503 C 0 0 0 0 0 0 1.8406 2.5869 1.5643 H 0 0 0 0 0 0 1.2798 3.9562 0.3997 H 0 0 0 0 0 0 2.6380 2.4292 -0.5427 C 0 0 0 0 0 0 2.3179 2.7923 -1.5231 H 0 0 0 0 0 0 -3.7299 0.4148 1.4500 C 0 0 0 0 0 0 -4.2168 1.3148 1.8375 H 0 0 0 0 0 0 -4.1421 -1.1102 -0.5605 C 0 0 0 0 0 0 -4.8199 -1.0358 -1.4166 H 0 0 0 0 0 0 -2.3963 0.8576 0.7876 C 0 0 0 0 0 0 -2.5947 1.7371 0.1672 H 0 0 0 0 0 0 -1.6919 1.1705 1.5657 H 0 0 0 0 0 0 -2.7206 -0.7271 -1.0834 C 0 0 0 0 0 0 -2.2709 -1.5851 -1.5929 H 0 0 0 0 0 0 -2.8404 0.0517 -1.8429 H 0 0 0 0 0 0 -1.0845 -2.6981 0.7710 F 0 0 0 0 0 0 0.0797 1.5257 -0.8074 F 0 0 0 0 0 0 1.4438 -3.4853 0.8706 N 0 0 0 0 0 0 2.3500 -3.8156 0.9295 H 0 0 0 0 0 0 0.7063 -4.0793 1.0893 H 0 0 0 0 0 0 -4.6652 -0.1342 0.4328 N 0 0 0 0 0 0 -5.4672 -0.5494 0.9126 H 0 0 0 0 0 0 -1.8543 -0.1798 -0.0624 N 0 0 0 0 0 0 2.8780 1.0054 -0.3907 N 0 0 0 0 0 0 6.9388 -0.0609 -0.5533 O 0 0 0 0 0 0 7.8807 -0.3289 -0.6125 H 0 0 0 0 0 0 3.9868 -2.7878 0.4161 O 0 0 0 0 0 0 6.4628 -2.1578 -0.1947 O 0 0 0 0 0 0 1 4 2 0 0 0 1 5 1 0 0 0 1 10 1 0 0 0 2 4 1 0 0 0 2 6 2 0 0 0 2 38 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 5 46 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 10 49 2 0 0 0 11 47 1 0 0 0 11 50 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 28 43 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 30 43 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 45 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 45 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 43 44 1 0 0 0 47 48 1 0 0 0 M END $$$$ Molecule-213-Sulfisomidine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 34 0 0 0 0 0 0 0 0999 V2000 4.3726 -0.4405 1.1012 C 0 0 0 0 0 0 4.8565 -0.7412 1.9511 H 0 0 0 0 0 0 4.3455 0.8038 -0.9919 C 0 0 0 0 0 0 4.8095 1.4121 -1.6712 H 0 0 0 0 0 0 3.0527 -0.8684 0.8648 C 0 0 0 0 0 0 2.5982 -1.4752 1.5528 H 0 0 0 0 0 0 3.0256 0.3767 -1.2296 C 0 0 0 0 0 0 2.5511 0.6859 -2.0825 H 0 0 0 0 0 0 -2.4654 -0.9199 -0.5131 C 0 0 0 0 0 0 -2.0446 -1.7176 -0.9919 H 0 0 0 0 0 0 5.0228 0.3967 0.1738 C 0 0 0 0 0 0 2.3684 -0.4647 -0.3038 C 0 0 0 0 0 0 -3.8688 -0.8053 -0.4274 C 0 0 0 0 0 0 -1.6703 0.0892 0.0760 C 0 0 0 0 0 0 -3.6346 1.2321 0.7791 C 0 0 0 0 0 0 -4.7579 -1.8218 -1.0197 C 0 0 0 0 0 0 -4.5810 -1.8870 -2.0946 H 0 0 0 0 0 0 -4.5618 -2.7946 -0.5657 H 0 0 0 0 0 0 -5.8076 -1.5692 -0.8566 H 0 0 0 0 0 0 -4.2402 2.3796 1.4679 C 0 0 0 0 0 0 -3.9111 2.3969 2.5078 H 0 0 0 0 0 0 -3.9302 3.3043 0.9793 H 0 0 0 0 0 0 -5.3299 2.3193 1.4458 H 0 0 0 0 0 0 -0.3229 0.1417 0.0903 N 0 0 0 0 0 0 0.0839 0.8986 0.5346 H 0 0 0 0 0 0 -4.4042 0.2659 0.2152 N 0 0 0 0 0 0 -2.2838 1.1250 0.6986 N 0 0 0 0 0 0 6.2832 0.8054 0.4005 N 0 0 0 0 0 0 6.7500 0.5250 1.2035 H 0 0 0 0 0 0 6.7313 1.3821 -0.2383 H 0 0 0 0 0 0 0.4423 -2.3970 0.0796 O 0 0 0 0 0 0 0.4142 -1.0749 -2.1474 O 0 0 0 0 0 0 0.7266 -0.9828 -0.5906 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 11 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 12 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 2 0 0 0 11 28 1 0 0 0 12 33 1 0 0 0 13 16 1 0 0 0 13 26 2 0 0 0 14 24 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 26 1 0 0 0 15 27 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 31 33 2 0 0 0 32 33 2 0 0 0 M END $$$$ Molecule-214-Sulindac Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 42 44 0 0 0 0 0 0 0 0999 V2000 2.9236 -1.1989 -0.1788 C 0 0 0 0 0 0 2.9403 -2.1488 -0.5608 H 0 0 0 0 0 0 1.7391 0.6768 0.8164 C 0 0 0 0 0 0 0.8828 1.1058 1.1782 H 0 0 0 0 0 0 -2.2004 -2.7330 0.8615 C 0 0 0 0 0 0 -1.4390 -3.2762 1.2713 H 0 0 0 0 0 0 -4.3444 -1.2459 -0.2436 C 0 0 0 0 0 0 -5.1199 -0.7133 -0.6420 H 0 0 0 0 0 0 -3.5330 -3.1494 1.0589 C 0 0 0 0 0 0 -3.7254 -3.9921 1.6055 H 0 0 0 0 0 0 4.1253 -0.4695 -0.1202 C 0 0 0 0 0 0 4.9837 -0.9082 -0.4619 H 0 0 0 0 0 0 2.9404 1.4063 0.8724 C 0 0 0 0 0 0 2.9229 2.3521 1.2636 H 0 0 0 0 0 0 1.7128 -0.6281 0.2726 C 0 0 0 0 0 0 -3.0079 -0.8385 -0.4348 C 0 0 0 0 0 0 -1.9464 -1.5693 0.1017 C 0 0 0 0 0 0 -4.6011 -2.4100 0.5082 C 0 0 0 0 0 0 4.1472 0.8453 0.4018 C 0 0 0 0 0 0 0.5222 -1.3743 0.2220 C 0 0 0 0 0 0 0.5899 -2.3266 0.5881 H 0 0 0 0 0 0 -0.7428 -0.9301 -0.2282 C 0 0 0 0 0 0 -2.4893 0.2579 -1.1249 C 0 0 0 0 0 0 -1.0865 0.1719 -1.0451 C 0 0 0 0 0 0 -4.0845 2.1076 -0.8764 C 0 0 0 0 0 0 -0.1771 1.0841 -1.7822 C 0 0 0 0 0 0 0.8514 0.7353 -1.7929 H 0 0 0 0 0 0 -0.4856 1.1489 -2.8265 H 0 0 0 0 0 0 -0.2127 2.0799 -1.3376 H 0 0 0 0 0 0 -3.3028 1.2911 -1.8216 C 0 0 0 0 0 0 -2.6798 1.9739 -2.3983 H 0 0 0 0 0 0 -3.9734 0.7945 -2.5260 H 0 0 0 0 0 0 6.4209 0.8949 1.8223 C 0 0 0 0 0 0 5.8640 1.0145 2.7522 H 0 0 0 0 0 0 6.4935 -0.1670 1.5820 H 0 0 0 0 0 0 7.4261 1.2929 1.9625 H 0 0 0 0 0 0 -5.8303 -2.8049 0.6955 F 0 0 0 0 0 0 -5.4335 2.1166 -0.9150 O 0 0 0 0 0 0 -5.9223 2.6756 -0.2761 H 0 0 0 0 0 0 -3.5212 2.8249 -0.0204 O 0 0 0 0 0 0 6.4471 1.1716 -0.6771 O 0 0 0 0 0 0 5.5990 1.8239 0.5052 S 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 15 2 0 0 0 3 4 1 0 0 0 3 13 2 0 0 0 3 15 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 17 2 0 0 0 7 8 1 0 0 0 7 16 2 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 18 2 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 18 37 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 24 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 26 1 0 0 0 25 30 1 0 0 0 25 38 1 0 0 0 25 40 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 42 1 0 0 0 38 39 1 0 0 0 41 42 2 0 0 0 M END $$$$ Molecule-215-Telithromycin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 123127 0 0 0 0 0 0 0 0999 V2000 -2.6117 -1.3201 -3.0392 C 0 0 0 0 0 0 -3.6927 -1.3665 -3.1930 H 0 0 0 0 0 0 9.6834 -1.5710 1.4080 C 0 0 0 0 0 0 9.9403 -1.3965 2.3822 H 0 0 0 0 0 0 8.4594 -1.1031 0.8952 C 0 0 0 0 0 0 7.8431 -0.5893 1.5271 H 0 0 0 0 0 0 8.0945 -1.3398 -0.4551 C 0 0 0 0 0 0 10.5493 -2.2828 0.5625 C 0 0 0 0 0 0 11.4438 -2.6337 0.9099 H 0 0 0 0 0 0 9.0197 -2.0653 -1.2477 C 0 0 0 0 0 0 8.8279 -2.2737 -2.2301 H 0 0 0 0 0 0 5.8673 -0.1290 -0.4084 C 0 0 0 0 0 0 5.8618 0.2151 0.5536 H 0 0 0 0 0 0 6.8760 -0.8847 -1.0101 C 0 0 0 0 0 0 5.2750 -0.5257 -2.4444 C 0 0 0 0 0 0 4.7392 -0.5517 -3.3154 H 0 0 0 0 0 0 -2.2448 -2.6928 -2.5750 C 0 0 0 0 0 0 -2.3170 -0.2555 -2.0685 C 0 0 0 0 0 0 -1.0104 -2.0428 2.5663 C 0 0 0 0 0 0 0.5837 -3.7629 -1.2429 C 0 0 0 0 0 0 -1.9861 -0.9674 -4.4282 C 0 0 0 0 0 0 -2.2879 0.0220 -4.7712 H 0 0 0 0 0 0 -0.8945 -0.9901 -4.3756 H 0 0 0 0 0 0 -2.3097 -1.6876 -5.1832 H 0 0 0 0 0 0 -4.5973 -5.2380 -2.3713 C 0 0 0 0 0 0 -4.5500 -4.3504 -3.0035 H 0 0 0 0 0 0 -4.9828 -6.0647 -2.9720 H 0 0 0 0 0 0 -5.2925 -5.0508 -1.5504 H 0 0 0 0 0 0 -1.1784 0.1289 3.8669 C 0 0 0 0 0 0 -1.1108 -0.4285 4.8041 H 0 0 0 0 0 0 -0.1804 0.4854 3.6027 H 0 0 0 0 0 0 -1.8172 0.9925 4.0474 H 0 0 0 0 0 0 -2.1781 -4.1645 2.7657 C 0 0 0 0 0 0 -2.7730 -4.9155 2.2524 H 0 0 0 0 0 0 -1.4072 -4.6756 3.3476 H 0 0 0 0 0 0 -2.8528 -3.6582 3.4617 H 0 0 0 0 0 0 -3.6163 1.7152 -2.8334 C 0 0 0 0 0 0 -4.0335 1.1805 -3.6882 H 0 0 0 0 0 0 -4.3510 2.4739 -2.5558 H 0 0 0 0 0 0 -2.7011 2.2243 -3.1464 H 0 0 0 0 0 0 -1.0236 -6.3634 0.2517 C 0 0 0 0 0 0 -1.7783 -6.5895 1.0028 H 0 0 0 0 0 0 -1.1387 -7.0714 -0.5706 H 0 0 0 0 0 0 -0.0388 -6.5497 0.6848 H 0 0 0 0 0 0 -4.4691 -0.0526 1.1645 C 0 0 0 0 0 0 -5.3392 0.4724 0.7662 H 0 0 0 0 0 0 -4.3353 -0.9736 0.5937 H 0 0 0 0 0 0 -4.6998 -0.3258 2.1940 H 0 0 0 0 0 0 1.2377 4.3746 -2.5882 C 0 0 0 0 0 0 0.9780 3.5968 -3.3090 H 0 0 0 0 0 0 0.9404 5.3415 -2.9990 H 0 0 0 0 0 0 2.3200 4.3678 -2.4432 H 0 0 0 0 0 0 2.7063 0.1093 -0.1116 C 0 0 0 0 0 0 1.8732 0.7890 0.0892 H 0 0 0 0 0 0 3.2201 -0.0720 0.8362 H 0 0 0 0 0 0 2.1403 -1.2309 -0.6615 C 0 0 0 0 0 0 1.6144 -1.0219 -1.5970 H 0 0 0 0 0 0 2.9703 -1.9116 -0.8680 H 0 0 0 0 0 0 -1.9053 0.0040 1.3744 C 0 0 0 0 0 0 -1.0248 0.6392 1.2657 H 0 0 0 0 0 0 -1.8545 -0.7062 0.5584 H 0 0 0 0 0 0 0.8773 5.1485 -0.1360 C 0 0 0 0 0 0 1.1690 6.0907 -0.6076 H 0 0 0 0 0 0 1.7466 4.7724 0.4107 H 0 0 0 0 0 0 -3.1963 -5.6001 -1.8205 C 0 0 0 0 0 0 -3.3074 -6.5546 -1.3012 H 0 0 0 0 0 0 -2.5173 -5.7602 -2.6604 H 0 0 0 0 0 0 -1.7584 -0.7773 2.7361 C 0 0 0 0 0 0 -2.7471 -1.0731 3.0864 H 0 0 0 0 0 0 -1.5377 -3.1533 1.7599 C 0 0 0 0 0 0 -2.3652 -2.7703 1.1687 H 0 0 0 0 0 0 -3.3281 0.7406 -1.6455 C 0 0 0 0 0 0 -4.2632 0.1991 -1.4941 H 0 0 0 0 0 0 -1.1512 -4.8896 -0.2588 C 0 0 0 0 0 0 -3.1934 0.8570 1.0910 C 0 0 0 0 0 0 -0.5142 -3.8479 0.7611 C 0 0 0 0 0 0 0.1752 -4.3813 1.4260 H 0 0 0 0 0 0 -0.2829 5.4567 0.8775 C 0 0 0 0 0 0 -0.9263 6.2167 0.4173 H 0 0 0 0 0 0 -1.1737 4.1760 1.0288 C 0 0 0 0 0 0 -2.0464 4.4036 1.6412 H 0 0 0 0 0 0 0.5149 4.1105 -1.2474 C 0 0 0 0 0 0 0.8111 3.1060 -0.9238 H 0 0 0 0 0 0 -2.5918 -4.5394 -0.8389 C 0 0 0 0 0 0 -3.2772 -4.5489 0.0079 H 0 0 0 0 0 0 -3.0690 1.5768 -0.3226 C 0 0 0 0 0 0 -3.8820 2.3032 -0.3075 H 0 0 0 0 0 0 3.6759 0.8182 -1.0942 C 0 0 0 0 0 0 3.1532 0.9871 -2.0412 H 0 0 0 0 0 0 3.9298 1.8039 -0.6944 H 0 0 0 0 0 0 1.1589 -1.9200 0.3286 C 0 0 0 0 0 0 1.7289 -2.1813 1.2238 H 0 0 0 0 0 0 0.4453 -1.1520 0.5927 H 0 0 0 0 0 0 -1.7104 3.6973 -0.3656 C 0 0 0 0 0 0 -2.6785 4.1728 -0.5473 H 0 0 0 0 0 0 -0.7509 6.1504 3.2877 C 0 0 0 0 0 0 -1.6266 6.7229 2.9720 H 0 0 0 0 0 0 -1.0697 5.1604 3.6149 H 0 0 0 0 0 0 -0.3222 6.6324 4.1696 H 0 0 0 0 0 0 0.9972 7.3267 2.0127 C 0 0 0 0 0 0 1.3863 7.6821 2.9698 H 0 0 0 0 0 0 1.8649 7.1975 1.3663 H 0 0 0 0 0 0 0.3557 8.1038 1.5897 H 0 0 0 0 0 0 -4.3714 2.6554 2.4432 C 0 0 0 0 0 0 -4.1044 3.3509 3.2389 H 0 0 0 0 0 0 -4.6991 3.2405 1.5853 H 0 0 0 0 0 0 -5.1972 2.0420 2.8043 H 0 0 0 0 0 0 10.1935 -2.5051 -0.7259 N 0 0 0 0 0 0 6.4705 -1.1103 -2.2743 N 0 0 0 0 0 0 4.8908 0.0828 -1.3082 N 0 0 0 0 0 0 0.4071 -3.0928 -0.0814 N 0 0 0 0 0 0 0.2463 6.0393 2.1760 N 0 0 0 0 0 0 -0.4359 3.1620 1.7227 O 0 0 0 0 0 0 0.2681 2.8785 1.1048 H 0 0 0 0 0 0 -1.5889 -3.4443 -3.3347 O 0 0 0 0 0 0 -1.1494 -0.1362 -1.7200 O 0 0 0 0 0 0 0.0302 -2.2466 3.1825 O 0 0 0 0 0 0 1.4065 -3.5378 -2.1580 O 0 0 0 0 0 0 -2.7149 -3.1948 -1.3916 O 0 0 0 0 0 0 -1.7938 2.2588 -0.4834 O 0 0 0 0 0 0 -3.2058 1.8553 2.1534 O 0 0 0 0 0 0 -0.2496 -4.8066 -1.3500 O 0 0 0 0 0 0 -0.9042 4.1335 -1.4826 O 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8108 1 0 0 0 10 11 1 0 0 0 10108 2 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 12110 1 0 0 0 14109 1 0 0 0 15 16 1 0 0 0 15109 2 0 0 0 15110 1 0 0 0 17115 2 0 0 0 17119 1 0 0 0 18 72 1 0 0 0 18116 2 0 0 0 19 68 1 0 0 0 19 70 1 0 0 0 19117 2 0 0 0 20111 1 0 0 0 20118 2 0 0 0 20122 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 65 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 29 68 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 70 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 37 72 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 41 74 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 45 75 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 49 82 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 56 1 0 0 0 53 88 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 91 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 68 1 0 0 0 59 75 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 78 1 0 0 0 62 82 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 65 84 1 0 0 0 68 69 1 0 0 0 70 71 1 0 0 0 70 76 1 0 0 0 72 73 1 0 0 0 72 86 1 0 0 0 74 76 1 0 0 0 74 84 1 0 0 0 74122 1 0 0 0 75 86 1 0 0 0 75121 1 0 0 0 76 77 1 0 0 0 76111 1 0 0 0 78 79 1 0 0 0 78 80 1 0 0 0 78112 1 0 0 0 80 81 1 0 0 0 80 94 1 0 0 0 80113 1 0 0 0 82 83 1 0 0 0 82123 1 0 0 0 84 85 1 0 0 0 84119 1 0 0 0 86 87 1 0 0 0 86120 1 0 0 0 88 89 1 0 0 0 88 90 1 0 0 0 88110 1 0 0 0 91 92 1 0 0 0 91 93 1 0 0 0 91111 1 0 0 0 94 95 1 0 0 0 94120 1 0 0 0 94123 1 0 0 0 96 97 1 0 0 0 96 98 1 0 0 0 96 99 1 0 0 0 96112 1 0 0 0 100101 1 0 0 0 100102 1 0 0 0 100103 1 0 0 0 100112 1 0 0 0 104105 1 0 0 0 104106 1 0 0 0 104107 1 0 0 0 104121 1 0 0 0 113114 1 0 0 0 M END $$$$ Molecule-216-Thiabendazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 21 23 0 0 0 0 0 0 0 0999 V2000 -1.1157 0.5741 -0.0027 C 0 0 0 0 0 0 -1.0780 -0.8157 -0.0044 C 0 0 0 0 0 0 -2.2620 -1.5718 -0.0061 C 0 0 0 0 0 0 -2.2270 -2.5930 -0.0074 H 0 0 0 0 0 0 -2.3319 1.2761 -0.0027 C 0 0 0 0 0 0 -2.3457 2.2977 -0.0014 H 0 0 0 0 0 0 -3.4964 -0.8850 -0.0061 C 0 0 0 0 0 0 -4.3711 -1.4147 -0.0074 H 0 0 0 0 0 0 -3.5309 0.5297 -0.0044 C 0 0 0 0 0 0 -4.4305 1.0158 -0.0044 H 0 0 0 0 0 0 2.3581 -0.0656 -0.0012 C 0 0 0 0 0 0 3.1495 1.0815 0.0007 C 0 0 0 0 0 0 2.7746 2.0313 0.0017 H 0 0 0 0 0 0 0.9550 -0.0844 -0.0022 C 0 0 0 0 0 0 4.4237 -0.9117 -0.0009 C 0 0 0 0 0 0 5.1277 -1.6509 -0.0013 H 0 0 0 0 0 0 0.1506 0.9993 -0.0013 N 0 0 0 0 0 0 0.4372 1.9253 -0.0000 H 0 0 0 0 0 0 0.2044 -1.2085 -0.0041 N 0 0 0 0 0 0 3.1095 -1.1777 -0.0021 N 0 0 0 0 0 0 4.8510 0.7674 0.0015 S 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 14 17 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 M END $$$$ Molecule-217-Tiagabine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 50 52 0 0 0 0 0 0 0 0999 V2000 -2.6782 3.7539 0.0219 C 0 0 0 0 0 0 -2.6521 4.5988 0.5970 H 0 0 0 0 0 0 -4.9652 -2.3981 -2.0089 C 0 0 0 0 0 0 -5.1415 -3.3312 -2.3882 H 0 0 0 0 0 0 -2.7599 2.4604 0.5320 C 0 0 0 0 0 0 -3.7437 -1.9863 -1.4774 C 0 0 0 0 0 0 -2.6502 3.7823 -1.3628 C 0 0 0 0 0 0 -2.5864 4.6447 -1.9059 H 0 0 0 0 0 0 -5.9292 -1.4077 -1.9845 C 0 0 0 0 0 0 -6.8819 -1.5353 -2.3293 H 0 0 0 0 0 0 -2.7605 1.5061 -0.5026 C 0 0 0 0 0 0 -3.7952 -0.6508 -1.0139 C 0 0 0 0 0 0 -1.7960 -0.5481 0.4331 C 0 0 0 0 0 0 -1.9929 -1.4923 0.7661 H 0 0 0 0 0 0 -2.7769 0.0981 -0.3573 C 0 0 0 0 0 0 5.4075 -0.6549 -1.4401 C 0 0 0 0 0 0 -2.9085 2.1839 1.9800 C 0 0 0 0 0 0 -2.0228 1.6920 2.3730 H 0 0 0 0 0 0 -3.0575 3.1039 2.5491 H 0 0 0 0 0 0 -3.7759 1.5423 2.1438 H 0 0 0 0 0 0 -2.5693 -2.8928 -1.5048 C 0 0 0 0 0 0 -2.4111 -3.3356 -0.5219 H 0 0 0 0 0 0 -2.7110 -3.7101 -2.2155 H 0 0 0 0 0 0 -1.6768 -2.3453 -1.8112 H 0 0 0 0 0 0 -0.4592 -0.0144 0.8057 C 0 0 0 0 0 0 -0.3182 1.0109 0.4595 H 0 0 0 0 0 0 -0.3952 -0.0203 1.8941 H 0 0 0 0 0 0 3.8799 0.4293 1.9836 C 0 0 0 0 0 0 4.2368 0.3248 3.0118 H 0 0 0 0 0 0 3.7208 1.4937 1.7878 H 0 0 0 0 0 0 4.9487 -0.1197 1.0088 C 0 0 0 0 0 0 5.8514 0.4926 1.0922 H 0 0 0 0 0 0 5.2067 -1.1418 1.3037 H 0 0 0 0 0 0 4.4344 -0.1029 -0.4622 C 0 0 0 0 0 0 4.2739 0.9426 -0.7428 H 0 0 0 0 0 0 0.6842 -0.8794 0.2083 C 0 0 0 0 0 0 0.6473 -1.8882 0.6323 H 0 0 0 0 0 0 0.4801 -0.9690 -0.8639 H 0 0 0 0 0 0 2.5375 -0.3246 1.8215 C 0 0 0 0 0 0 2.6583 -1.3603 2.1555 H 0 0 0 0 0 0 1.8212 0.1585 2.4879 H 0 0 0 0 0 0 3.0639 -0.8388 -0.5575 C 0 0 0 0 0 0 2.6902 -0.7195 -1.5795 H 0 0 0 0 0 0 3.2047 -1.9102 -0.3759 H 0 0 0 0 0 0 2.0505 -0.2859 0.4034 N 0 0 0 0 0 0 5.1625 -0.5731 -2.7651 O 0 0 0 0 0 0 5.8196 -0.9406 -3.3917 H 0 0 0 0 0 0 6.4803 -1.2049 -1.1044 O 0 0 0 0 0 0 -2.7544 2.2212 -2.0952 S 0 0 0 0 0 0 -5.3586 0.0788 -1.3260 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 9 2 0 0 0 5 11 2 0 0 0 5 17 1 0 0 0 6 12 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 11 15 1 0 0 0 11 49 1 0 0 0 12 15 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 13 25 1 0 0 0 16 34 1 0 0 0 16 46 1 0 0 0 16 48 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 39 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 42 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 45 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 45 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 46 47 1 0 0 0 M END $$$$ Molecule-218-Tibolone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 51 54 0 0 0 0 0 0 0 0999 V2000 -5.3805 0.1582 -2.4715 C 0 0 0 0 0 0 -6.0126 0.4681 -3.0669 H 0 0 0 0 0 0 -4.5608 -0.2422 -1.6997 C 0 0 0 0 0 0 2.9017 -0.3598 0.5711 C 0 0 0 0 0 0 2.0150 0.6773 0.4805 C 0 0 0 0 0 0 4.7185 1.1966 1.1552 C 0 0 0 0 0 0 0.6591 -2.1887 2.1918 C 0 0 0 0 0 0 -0.3961 -2.4111 2.3487 H 0 0 0 0 0 0 1.2337 -3.0061 2.6322 H 0 0 0 0 0 0 0.9089 -1.2735 2.7294 H 0 0 0 0 0 0 4.3501 -0.1526 0.7775 C 0 0 0 0 0 0 4.7184 -0.8312 1.5535 H 0 0 0 0 0 0 4.8709 -0.3979 -0.1515 H 0 0 0 0 0 0 2.5073 2.0695 0.6032 C 0 0 0 0 0 0 2.1633 2.4625 1.5645 H 0 0 0 0 0 0 2.0854 2.6965 -0.1834 H 0 0 0 0 0 0 2.4949 -1.7687 0.4324 C 0 0 0 0 0 0 3.0751 -2.4122 1.1012 H 0 0 0 0 0 0 2.7531 -2.0753 -0.5861 H 0 0 0 0 0 0 4.0418 2.2821 0.4967 C 0 0 0 0 0 0 4.3437 2.2895 -0.5549 H 0 0 0 0 0 0 4.3169 3.2475 0.9322 H 0 0 0 0 0 0 -1.9887 -2.5721 -0.4590 C 0 0 0 0 0 0 -1.9217 -3.2645 0.3846 H 0 0 0 0 0 0 -1.4693 -3.0147 -1.3136 H 0 0 0 0 0 0 -0.2790 1.5296 -0.4312 C 0 0 0 0 0 0 0.1384 1.6317 -1.4350 H 0 0 0 0 0 0 -0.1833 2.5024 0.0583 H 0 0 0 0 0 0 -1.8130 1.2476 -0.5215 C 0 0 0 0 0 0 -2.2346 1.3928 0.4770 H 0 0 0 0 0 0 -2.2807 1.9926 -1.1711 H 0 0 0 0 0 0 -3.4691 -2.2603 -0.8114 C 0 0 0 0 0 0 -3.7011 -2.6881 -1.7926 H 0 0 0 0 0 0 -4.1425 -2.7201 -0.0821 H 0 0 0 0 0 0 0.5427 0.4514 0.3709 C 0 0 0 0 0 0 0.1793 0.5468 1.3989 H 0 0 0 0 0 0 0.9861 -2.0675 0.6721 C 0 0 0 0 0 0 0.7781 -3.0492 0.2332 H 0 0 0 0 0 0 0.1715 -0.9986 -0.1232 C 0 0 0 0 0 0 -1.3805 -1.1959 -0.1068 C 0 0 0 0 0 0 -1.6829 -1.0025 0.9317 H 0 0 0 0 0 0 -2.1412 -0.1951 -1.0399 C 0 0 0 0 0 0 -3.6153 -0.7043 -0.8073 C 0 0 0 0 0 0 -4.1118 -0.3008 0.4761 O 0 0 0 0 0 0 -5.0078 -0.6940 0.5468 H 0 0 0 0 0 0 5.5434 1.4113 2.0338 O 0 0 0 0 0 0 -1.7544 -0.2881 -2.5724 C 0 0 0 0 0 0 0.4996 -1.0950 -1.1614 H 0 0 0 0 0 0 -1.9607 -1.2751 -2.9867 H 0 0 0 0 0 0 -2.3295 0.4365 -3.1522 H 0 0 0 0 0 0 -0.7049 -0.0745 -2.7595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 3 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 4 17 1 0 0 0 5 14 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 20 1 0 0 0 6 46 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 23 40 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 35 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 42 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 43 1 0 0 0 35 36 1 0 0 0 35 39 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 47 42 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 47 51 1 0 0 0 48 39 1 0 0 0 M END $$$$ Molecule-219-Tolazoline Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 24 25 0 0 0 0 0 0 0 0999 V2000 3.5531 0.4320 -0.7089 C 0 0 0 0 0 0 4.4248 0.6360 -1.2032 H 0 0 0 0 0 0 3.1801 -0.9006 -0.4601 C 0 0 0 0 0 0 3.7817 -1.6659 -0.7739 H 0 0 0 0 0 0 2.7260 1.4836 -0.2768 C 0 0 0 0 0 0 2.9967 2.4532 -0.4567 H 0 0 0 0 0 0 1.9798 -1.1815 0.2196 C 0 0 0 0 0 0 1.7272 -2.1584 0.3877 H 0 0 0 0 0 0 1.5267 1.2021 0.4038 C 0 0 0 0 0 0 0.9403 1.9812 0.7137 H 0 0 0 0 0 0 1.1342 -0.1343 0.6602 C 0 0 0 0 0 0 -1.3256 -0.1520 0.5578 C 0 0 0 0 0 0 -0.1342 -0.4248 1.3837 C 0 0 0 0 0 0 -0.1649 -1.4705 1.7001 H 0 0 0 0 0 0 -0.1861 0.1802 2.2915 H 0 0 0 0 0 0 -2.8962 0.9841 -0.6355 C 0 0 0 0 0 0 -2.7115 1.3542 -1.6465 H 0 0 0 0 0 0 -3.6839 1.5758 -0.1636 H 0 0 0 0 0 0 -3.2412 -0.5216 -0.6365 C 0 0 0 0 0 0 -4.2058 -0.7151 -0.1610 H 0 0 0 0 0 0 -3.2324 -0.9373 -1.6470 H 0 0 0 0 0 0 -1.7087 1.0593 0.1312 N 0 0 0 0 0 0 -2.1948 -1.0765 0.1318 N 0 0 0 0 0 0 -2.1130 -2.0230 0.3282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 22 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 23 24 1 0 0 0 M END $$$$ Molecule-220-Triamcinolone_acetonide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 62 66 0 0 0 0 0 0 0 0999 V2000 5.7331 -0.2251 1.1938 C 0 0 0 0 0 0 6.3031 0.1348 1.9634 H 0 0 0 0 0 0 4.8589 0.6379 0.5189 C 0 0 0 0 0 0 4.8387 1.6160 0.8206 H 0 0 0 0 0 0 5.0678 -2.0869 -0.2290 C 0 0 0 0 0 0 5.1705 -3.0775 -0.4643 H 0 0 0 0 0 0 4.1575 -1.2774 -0.9439 C 0 0 0 0 0 0 5.8369 -1.5700 0.8217 C 0 0 0 0 0 0 -2.8112 2.4598 -0.2241 C 0 0 0 0 0 0 -2.5291 -1.6576 1.7652 C 0 0 0 0 0 0 -3.2384 -2.4859 1.7165 H 0 0 0 0 0 0 -1.5810 -1.9962 1.3463 H 0 0 0 0 0 0 -2.3687 -1.3903 2.8114 H 0 0 0 0 0 0 -4.4285 0.0332 1.5374 C 0 0 0 0 0 0 -4.8322 0.8459 0.9334 H 0 0 0 0 0 0 -5.1501 -0.7859 1.5261 H 0 0 0 0 0 0 -4.3121 0.3877 2.5631 H 0 0 0 0 0 0 3.2983 -1.8925 -1.9958 C 0 0 0 0 0 0 3.4783 -2.9668 -2.0972 H 0 0 0 0 0 0 3.5251 -1.4437 -2.9648 H 0 0 0 0 0 0 1.8029 -1.6809 -1.6580 C 0 0 0 0 0 0 1.2088 -2.0256 -2.5086 H 0 0 0 0 0 0 1.5440 -2.3081 -0.7991 H 0 0 0 0 0 0 0.4745 2.0372 0.4611 C 0 0 0 0 0 0 0.2606 3.0959 0.6239 H 0 0 0 0 0 0 0.2621 1.5328 1.4080 H 0 0 0 0 0 0 -1.1759 -0.6059 -1.7491 C 0 0 0 0 0 0 -1.2347 -1.6933 -1.6495 H 0 0 0 0 0 0 -1.0335 -0.3617 -2.8053 H 0 0 0 0 0 0 -0.0293 -0.0192 -0.8990 C 0 0 0 0 0 0 -0.0890 -0.5648 0.0510 H 0 0 0 0 0 0 3.9765 0.1973 -0.6216 C 0 0 0 0 0 0 1.4630 -0.1882 -1.3467 C 0 0 0 0 0 0 -0.4691 1.4620 -0.6553 C 0 0 0 0 0 0 2.4373 0.4068 -0.2430 C 0 0 0 0 0 0 -1.9803 1.2400 -0.2423 C 0 0 0 0 0 0 2.0055 1.8707 0.1757 C 0 0 0 0 0 0 2.5090 2.1220 1.1141 H 0 0 0 0 0 0 -2.4483 0.0876 -1.1841 C 0 0 0 0 0 0 -3.0632 -0.4393 0.9725 C 0 0 0 0 0 0 -2.7544 3.4391 0.8500 C 0 0 0 0 0 0 -3.7539 3.5526 1.2746 H 0 0 0 0 0 0 -2.0913 3.1205 1.6560 H 0 0 0 0 0 0 2.2349 -0.3375 0.9148 F 0 0 0 0 0 0 -2.3187 4.7182 0.3875 O 0 0 0 0 0 0 -1.4101 4.5870 0.0429 H 0 0 0 0 0 0 2.4346 2.8850 -0.7314 O 0 0 0 0 0 0 2.2200 2.5636 -1.6280 H 0 0 0 0 0 0 6.6277 -2.3204 1.4380 O 0 0 0 0 0 0 -3.6016 2.6867 -1.1325 O 0 0 0 0 0 0 -2.0906 0.6142 1.0508 O 0 0 0 0 0 0 -3.2278 -0.8151 -0.3977 O 0 0 0 0 0 0 4.4842 1.0153 -1.8630 C 0 0 0 0 0 0 -3.0630 0.4348 -2.0191 H 0 0 0 0 0 0 1.6030 0.3547 -2.2807 H 0 0 0 0 0 0 -0.4076 2.3764 -1.9444 C 0 0 0 0 0 0 3.8189 0.9161 -2.7194 H 0 0 0 0 0 0 4.5775 2.0805 -1.6468 H 0 0 0 0 0 0 5.4748 0.6695 -2.1721 H 0 0 0 0 0 0 -1.1691 2.1027 -2.6760 H 0 0 0 0 0 0 -0.5761 3.4217 -1.6806 H 0 0 0 0 0 0 0.5435 2.3242 -2.4614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 8 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 7 18 1 0 0 0 7 32 1 0 0 0 8 49 2 0 0 0 9 36 1 0 0 0 9 41 1 0 0 0 9 50 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 34 1 0 0 0 24 37 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 27 39 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 34 1 0 0 0 32 35 1 0 0 0 33 35 1 0 0 0 34 36 1 0 0 0 35 37 1 0 0 0 35 44 1 0 0 0 36 39 1 0 0 0 36 51 1 0 0 0 37 38 1 0 0 0 37 47 1 0 0 0 39 52 1 0 0 0 40 51 1 0 0 0 40 52 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 45 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 53 32 1 0 0 0 53 57 1 0 0 0 53 58 1 0 0 0 53 59 1 0 0 0 54 39 1 0 0 0 55 33 1 0 0 0 56 34 1 0 0 0 56 60 1 0 0 0 56 61 1 0 0 0 56 62 1 0 0 0 M END $$$$ Molecule-221-Diltiazem Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 55 57 0 0 0 0 0 0 0 0999 V2000 2.6757 -0.9899 -1.5385 C 0 0 0 0 0 0 3.9357 -0.8929 -2.0758 N 0 0 0 0 0 0 1.5560 -0.2781 -2.0439 C 0 0 0 0 0 0 1.7340 1.0493 -3.1508 S 0 0 0 0 0 0 0.2536 -0.5453 -1.5693 C 0 0 0 0 0 0 -0.5546 -0.0500 -1.9549 H 0 0 0 0 0 0 0.0534 -1.4707 -0.5327 C 0 0 0 0 0 0 -0.8905 -1.6576 -0.1859 H 0 0 0 0 0 0 1.1555 -2.1213 0.0420 C 0 0 0 0 0 0 1.0167 -2.7753 0.8162 H 0 0 0 0 0 0 2.4489 -1.8763 -0.4526 C 0 0 0 0 0 0 3.2327 -2.3599 -0.0095 H 0 0 0 0 0 0 4.6496 0.2880 -2.1549 C 0 0 0 0 0 0 4.1938 1.7156 -2.0531 C 0 0 0 0 0 0 2.6727 2.0803 -1.9794 C 0 0 0 0 0 0 4.5039 -2.1411 -2.6132 C 0 0 0 0 0 0 3.7366 -2.6580 -3.8641 C 0 0 0 0 0 0 4.2837 -3.9560 -4.3867 N 0 0 0 0 0 0 5.5156 -3.8110 -5.2205 C 0 0 0 0 0 0 3.2561 -4.7994 -5.0672 C 0 0 0 0 0 0 5.8790 0.2236 -2.4118 O 0 0 0 0 0 0 4.9114 2.3897 -0.9959 O 0 0 0 0 0 0 5.8438 3.3769 -1.0946 C 0 0 0 0 0 0 6.4479 3.9142 0.1297 C 0 0 0 0 0 0 6.2003 3.8469 -2.2006 O 0 0 0 0 0 0 0.7737 2.9214 -0.5503 C 0 0 0 0 0 0 0.3788 3.3686 -1.3820 H 0 0 0 0 0 0 0.0679 3.0244 0.6628 C 0 0 0 0 0 0 -0.8114 3.5429 0.6835 H 0 0 0 0 0 0 0.5639 2.4151 1.8347 C 0 0 0 0 0 0 -0.0696 2.4578 3.0426 O 0 0 0 0 0 0 1.7816 1.7131 1.7652 C 0 0 0 0 0 0 2.1559 1.2667 2.6057 H 0 0 0 0 0 0 2.4868 1.6091 0.5509 C 0 0 0 0 0 0 3.3551 1.0721 0.5457 H 0 0 0 0 0 0 1.9964 2.2089 -0.6364 C 0 0 0 0 0 0 -1.3135 3.0812 3.3809 C 0 0 0 0 0 0 4.5195 2.1386 -3.0127 H 0 0 0 0 0 0 2.6251 3.0900 -2.4022 H 0 0 0 0 0 0 5.5494 -2.0359 -2.9011 H 0 0 0 0 0 0 4.5073 -2.9315 -1.8595 H 0 0 0 0 0 0 2.6925 -2.7907 -3.5674 H 0 0 0 0 0 0 3.7507 -1.8898 -4.6434 H 0 0 0 0 0 0 5.9107 -4.7925 -5.4917 H 0 0 0 0 0 0 5.3072 -3.2548 -6.1381 H 0 0 0 0 0 0 6.3042 -3.2942 -4.6745 H 0 0 0 0 0 0 3.6787 -5.7621 -5.3638 H 0 0 0 0 0 0 2.4277 -5.0104 -4.3878 H 0 0 0 0 0 0 2.8624 -4.3000 -5.9562 H 0 0 0 0 0 0 7.5268 3.7568 0.1055 H 0 0 0 0 0 0 6.2421 4.9829 0.2016 H 0 0 0 0 0 0 6.0396 3.4170 1.0111 H 0 0 0 0 0 0 -1.5140 2.9130 4.4391 H 0 0 0 0 0 0 -1.2633 4.1562 3.2001 H 0 0 0 0 0 0 -2.1267 2.6482 2.7961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 11 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 2 1 0 0 0 14 13 1 0 0 0 14 38 1 0 0 0 15 14 1 0 0 0 15 39 1 0 0 0 16 2 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 16 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 18 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 13 2 0 0 0 22 14 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 23 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 36 2 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 15 1 0 0 0 37 31 1 0 0 0 37 53 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 M END $$$$ Molecule-222-Hydrocortisone Cerius2 10300711153D 1 1.00000 56 59 0 0 0 0 0 0 0 0999 V2000 -1.2101 1.0774 -0.6771 C 0 0 0 0 0 0 0.0938 1.6491 -0.0226 C 0 0 0 0 0 0 1.3483 0.7416 -0.2427 C 0 0 0 0 0 0 2.3943 1.3429 0.5207 O 0 0 0 0 0 0 1.1379 -0.7726 0.1588 C 0 0 0 0 0 0 -0.2255 -1.3393 -0.4110 C 0 0 0 0 0 0 -0.4906 -2.7624 0.1613 C 0 0 0 0 0 0 0.6700 -3.7213 -0.1769 C 0 0 0 0 0 0 1.9831 -3.1755 0.2742 C 0 0 0 0 0 0 2.8411 -4.0272 1.0083 C 0 0 0 0 0 0 4.1483 -3.6646 1.3569 C 0 0 0 0 0 0 4.8592 -4.4708 2.0004 O 0 0 0 0 0 0 4.7220 -2.3744 0.9381 C 0 0 0 0 0 0 3.6205 -1.2999 0.7551 C 0 0 0 0 0 0 2.3740 -1.7560 -0.1074 C 0 0 0 0 0 0 -1.4029 -0.3605 -0.0901 C 0 0 0 0 0 0 -2.8427 -0.7383 -0.5032 C 0 0 0 0 0 0 -3.6091 0.6109 -0.5213 C 0 0 0 0 0 0 -2.5718 1.7462 -0.2207 C 0 0 0 0 0 0 -2.9159 3.0710 -0.7759 C 0 0 0 0 0 0 -2.0290 3.8211 -1.1653 O 0 0 0 0 0 0 -4.2769 3.5966 -0.7975 C 0 0 0 0 0 0 -4.9092 3.5128 0.4832 O 0 0 0 0 0 0 2.8014 -1.7774 -1.6174 C 0 0 0 0 0 0 -1.0626 1.1171 -2.2530 C 0 0 0 0 0 0 -2.5724 1.9447 1.2043 O 0 0 0 0 0 0 1.6429 0.8016 -1.2908 H 0 0 0 0 0 0 1.0031 -0.7486 1.2469 H 0 0 0 0 0 0 -0.1588 -1.4470 -1.4937 H 0 0 0 0 0 0 -1.4252 -0.2988 1.0078 H 0 0 0 0 0 0 0.2985 2.6464 -0.4207 H 0 0 0 0 0 0 -0.0513 1.7656 1.0552 H 0 0 0 0 0 0 2.4913 2.2537 0.1685 H 0 0 0 0 0 0 -0.6192 -2.7170 1.2473 H 0 0 0 0 0 0 -1.4078 -3.1749 -0.2674 H 0 0 0 0 0 0 0.4469 -4.6934 0.2730 H 0 0 0 0 0 0 0.7074 -3.8747 -1.2580 H 0 0 0 0 0 0 2.5185 -4.9580 1.2874 H 0 0 0 0 0 0 5.4366 -2.0270 1.6897 H 0 0 0 0 0 0 5.2663 -2.5227 0.0031 H 0 0 0 0 0 0 3.2867 -1.0144 1.7579 H 0 0 0 0 0 0 4.1007 -0.4234 0.3145 H 0 0 0 0 0 0 -2.8498 -1.2031 -1.4934 H 0 0 0 0 0 0 -3.2895 -1.4352 0.2119 H 0 0 0 0 0 0 -4.0661 0.7411 -1.5062 H 0 0 0 0 0 0 -4.4142 0.6049 0.2194 H 0 0 0 0 0 0 -4.2824 4.6459 -1.1066 H 0 0 0 0 0 0 -4.8699 3.0389 -1.5233 H 0 0 0 0 0 0 -5.8010 3.9097 0.3648 H 0 0 0 0 0 0 3.5591 -2.5426 -1.7994 H 0 0 0 0 0 0 1.9605 -1.9905 -2.2765 H 0 0 0 0 0 0 3.2268 -0.8206 -1.9232 H 0 0 0 0 0 0 -1.9653 0.7767 -2.7595 H 0 0 0 0 0 0 -0.8569 2.1296 -2.6001 H 0 0 0 0 0 0 -0.2446 0.4987 -2.6143 H 0 0 0 0 0 0 -3.4289 2.3844 1.3833 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 5 1 0 0 0 15 9 1 0 0 0 16 1 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 1 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 15 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 1 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 19 1 0 0 0 26 56 1 0 0 0 27 3 1 0 0 0 28 5 1 0 0 0 29 6 1 0 0 0 30 16 1 0 0 0 M END $$$$ Molecule-223-Naloxone Cerius2 10300711153D 1 1.00000 45 49 0 0 0 0 0 0 0 0999 V2000 0.6404 -0.6041 -1.0922 C 0 0 0 0 0 0 0.4006 0.7691 -0.9009 C 0 0 0 0 0 0 -0.8869 1.1705 -0.4803 C 0 0 0 0 0 0 -1.0904 2.1632 -0.3466 H 0 0 0 0 0 0 -1.8863 0.2083 -0.2043 C 0 0 0 0 0 0 -1.6260 -1.1701 -0.3914 C 0 0 0 0 0 0 -0.3783 -1.5329 -0.9348 C 0 0 0 0 0 0 1.3815 1.6813 -1.0932 O 0 0 0 0 0 0 -2.5540 -2.2373 0.0718 C 0 0 0 0 0 0 -2.0542 -3.7122 -0.1723 C 0 0 0 0 0 0 -0.4791 -3.8472 -0.1500 C 0 0 0 0 0 0 0.0425 -2.9031 -1.2952 C 0 0 0 0 0 0 1.6048 -2.6834 -1.3334 C 0 0 0 0 0 0 2.2735 -3.2906 -0.1857 C 0 0 0 0 0 0 1.7124 -3.1398 1.1489 C 0 0 0 0 0 0 0.1972 -3.5282 1.2353 C 0 0 0 0 0 0 1.7933 -1.2557 -1.3493 O 0 0 0 0 0 0 3.2379 -4.0250 -0.3565 O 0 0 0 0 0 0 -0.5704 -3.2859 -2.7030 C 0 0 0 0 0 0 -2.6725 -4.1437 -1.4840 N 0 0 0 0 0 0 -1.7599 -4.2878 -2.6610 C 0 0 0 0 0 0 -3.7127 -5.2222 -1.4030 C 0 0 0 0 0 0 -4.8893 -4.8196 -0.6517 C 0 0 0 0 0 0 -5.7709 -3.9185 -1.1025 C 0 0 0 0 0 0 -2.7938 0.5150 0.1544 H 0 0 0 0 0 0 1.2118 2.6359 -0.9504 H 0 0 0 0 0 0 -2.6937 -2.0988 1.1473 H 0 0 0 0 0 0 -3.5293 -2.0775 -0.3945 H 0 0 0 0 0 0 -2.4331 -4.3340 0.6462 H 0 0 0 0 0 0 2.0475 -3.0761 -2.2531 H 0 0 0 0 0 0 2.2790 -3.7381 1.8693 H 0 0 0 0 0 0 1.8371 -2.0934 1.4409 H 0 0 0 0 0 0 -0.3285 -2.7087 1.7297 H 0 0 0 0 0 0 0.0827 -4.3951 1.8933 H 0 0 0 0 0 0 -0.8972 -2.3908 -3.2433 H 0 0 0 0 0 0 0.1915 -3.7484 -3.3349 H 0 0 0 0 0 0 -1.3541 -5.3046 -2.6732 H 0 0 0 0 0 0 -2.3441 -4.1682 -3.5781 H 0 0 0 0 0 0 -4.0464 -5.5181 -2.4031 H 0 0 0 0 0 0 -3.2711 -6.1122 -0.9436 H 0 0 0 0 0 0 -5.0389 -5.2208 0.2461 H 0 0 0 0 0 0 -5.6554 -3.4860 -1.9886 H 0 0 0 0 0 0 -6.5578 -3.6692 -0.5514 H 0 0 0 0 0 0 -0.1153 -5.2074 -0.4321 O 0 0 0 0 0 0 0.8644 -5.2258 -0.4520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 2 1 0 0 0 8 26 1 0 0 0 9 6 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 9 1 0 0 0 10 29 1 0 0 0 11 10 1 0 0 0 11 16 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 17 1 0 0 0 13 30 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 15 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 1 1 0 0 0 18 14 2 0 0 0 19 12 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 10 1 0 0 0 21 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 20 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 22 1 0 0 0 23 41 1 0 0 0 24 23 2 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 11 1 0 0 0 44 45 1 0 0 0 M END $$$$ Molecule-224-Terazosin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 53 56 0 0 0 0 0 0 0 0999 V2000 3.4162 -0.9861 0.4279 C 0 0 0 0 0 0 2.8748 0.2855 0.1158 C 0 0 0 0 0 0 3.6317 1.4494 0.3374 C 0 0 0 0 0 0 3.2221 2.3556 0.1051 H 0 0 0 0 0 0 4.7205 -1.0616 0.9624 C 0 0 0 0 0 0 5.1281 -1.9705 1.1940 H 0 0 0 0 0 0 5.4855 0.1014 1.1870 C 0 0 0 0 0 0 4.9389 1.3755 0.8718 C 0 0 0 0 0 0 2.5913 -2.1063 0.1746 C 0 0 0 0 0 0 0.8349 -0.7043 -0.6411 C 0 0 0 0 0 0 -4.6210 -0.8731 -1.2188 C 0 0 0 0 0 0 -6.6267 -0.4932 1.8287 C 0 0 0 0 0 0 -6.8186 -1.5468 2.0525 H 0 0 0 0 0 0 -6.7418 0.0978 2.7412 H 0 0 0 0 0 0 -5.2349 -0.3250 1.1975 C 0 0 0 0 0 0 -4.7210 0.5342 1.6372 H 0 0 0 0 0 0 -4.6336 -1.2224 1.3729 H 0 0 0 0 0 0 -5.5095 -0.0805 -0.3097 C 0 0 0 0 0 0 -5.3823 0.9796 -0.5466 H 0 0 0 0 0 0 -1.1143 0.6890 -1.2253 C 0 0 0 0 0 0 -1.0488 1.0687 -2.2489 H 0 0 0 0 0 0 -0.6733 1.4457 -0.5693 H 0 0 0 0 0 0 -1.1058 -1.7589 -1.6861 C 0 0 0 0 0 0 -1.2655 -2.4649 -0.8650 H 0 0 0 0 0 0 -0.4818 -2.2491 -2.4400 H 0 0 0 0 0 0 -2.6139 0.5293 -0.8396 C 0 0 0 0 0 0 -2.6506 0.4181 0.2465 H 0 0 0 0 0 0 -3.1246 1.4574 -1.1100 H 0 0 0 0 0 0 -2.4897 -1.4583 -2.3227 C 0 0 0 0 0 0 -2.3382 -0.9344 -3.2707 H 0 0 0 0 0 0 -2.9605 -2.4166 -2.5598 H 0 0 0 0 0 0 -7.5756 -0.0152 0.7246 C 0 0 0 0 0 0 -8.5432 -0.5178 0.7850 H 0 0 0 0 0 0 -7.7323 1.0672 0.7790 H 0 0 0 0 0 0 7.7682 0.7820 2.0620 C 0 0 0 0 0 0 7.4241 1.4681 2.8375 H 0 0 0 0 0 0 8.6160 0.2156 2.4474 H 0 0 0 0 0 0 8.0933 1.3466 1.1868 H 0 0 0 0 0 0 5.3636 3.8750 0.8586 C 0 0 0 0 0 0 4.4964 4.1688 1.4523 H 0 0 0 0 0 0 6.2149 4.4879 1.1552 H 0 0 0 0 0 0 5.1604 4.0457 -0.1999 H 0 0 0 0 0 0 1.6218 0.3798 -0.3993 N 0 0 0 0 0 0 1.3551 -1.9261 -0.3442 N 0 0 0 0 0 0 2.9467 -3.3777 0.4173 N 0 0 0 0 0 0 3.8160 -3.5884 0.7887 H 0 0 0 0 0 0 2.3220 -4.0926 0.2178 H 0 0 0 0 0 0 -0.4227 -0.5848 -1.1688 N 0 0 0 0 0 0 -3.2884 -0.6084 -1.4511 N 0 0 0 0 0 0 -5.1648 -1.8449 -1.7988 O 0 0 0 0 0 0 6.7266 -0.1328 1.7071 O 0 0 0 0 0 0 5.6842 2.4983 1.0901 O 0 0 0 0 0 0 -6.9131 -0.3628 -0.4927 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 2 3 1 0 0 0 2 43 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 52 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 43 1 0 0 0 10 44 2 0 0 0 10 48 1 0 0 0 11 18 1 0 0 0 11 49 1 0 0 0 11 50 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 20 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 23 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 49 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 53 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 35 51 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 39 52 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M END $$$$ Molecule-225-Isradipine Cerius2 10300711153D 1 1.00000 48 50 0 0 0 0 0 0 0 0999 V2000 -5.7644 -2.1982 1.4524 C 0 0 0 0 0 0 -4.5204 -2.8649 1.2012 O 0 0 0 0 0 0 -3.2969 -2.2972 1.0267 C 0 0 0 0 0 0 -3.2382 -1.0450 1.0643 O 0 0 0 0 0 0 -2.1152 -3.0513 0.7874 C 0 0 0 0 0 0 -2.0935 -4.4686 0.6961 C 0 0 0 0 0 0 -3.2859 -5.3507 0.7593 C 0 0 0 0 0 0 -0.9150 -5.1163 0.5437 N 0 0 0 0 0 0 0.3176 -4.5586 0.5222 C 0 0 0 0 0 0 0.4568 -3.1467 0.5970 C 0 0 0 0 0 0 -0.8056 -2.3174 0.6027 C 0 0 0 0 0 0 -0.8708 -1.4825 -0.6478 C 0 0 0 0 0 0 -0.8531 -0.0615 -0.5939 C 0 0 0 0 0 0 -0.9111 0.7250 -1.7673 C 0 0 0 0 0 0 -0.9903 0.1139 -3.0352 C 0 0 0 0 0 0 -1.0110 -1.2880 -3.0888 C 0 3 0 0 0 0 -1.0816 -2.1203 -4.1323 N 0 0 0 0 0 0 -1.0690 -3.3346 -3.6424 O 0 0 0 0 0 0 -0.9939 -3.3372 -2.3348 N 0 0 0 0 0 0 -0.9543 -2.0594 -1.9374 C 0 3 0 0 0 0 1.7093 -2.4775 0.6510 C 0 0 0 0 0 0 2.8049 -3.0826 0.6522 O 0 0 0 0 0 0 1.7472 -1.1144 0.6726 O 0 0 0 0 0 0 2.9014 -0.2579 0.7730 C 0 0 0 0 0 0 2.4668 1.1802 0.4077 C 0 0 0 0 0 0 3.5123 -0.3223 2.1956 C 0 0 0 0 0 0 1.4404 -5.5250 0.4211 C 0 0 0 0 0 0 -6.0084 -1.5240 0.6296 H 0 0 0 0 0 0 -5.7084 -1.6300 2.3829 H 0 0 0 0 0 0 -6.5551 -2.9438 1.5431 H 0 0 0 0 0 0 -3.7728 -5.2505 1.7305 H 0 0 0 0 0 0 -3.0273 -6.4045 0.6308 H 0 0 0 0 0 0 -3.9883 -5.0870 -0.0329 H 0 0 0 0 0 0 -0.9559 -6.0860 0.4764 H 0 0 0 0 0 0 -0.7152 -1.6757 1.4884 H 0 0 0 0 0 0 -0.7975 0.4186 0.3107 H 0 0 0 0 0 0 -0.8952 1.7479 -1.6950 H 0 0 0 0 0 0 -1.0322 0.6746 -3.8905 H 0 0 0 0 0 0 3.6567 -0.5758 0.0462 H 0 0 0 0 0 0 2.0653 1.2005 -0.6068 H 0 0 0 0 0 0 1.6973 1.5353 1.0963 H 0 0 0 0 0 0 3.3204 1.8596 0.4518 H 0 0 0 0 0 0 3.8570 -1.3337 2.4151 H 0 0 0 0 0 0 4.3665 0.3531 2.2759 H 0 0 0 0 0 0 2.7667 -0.0405 2.9417 H 0 0 0 0 0 0 1.0911 -6.5574 0.3449 H 0 0 0 0 0 0 2.0365 -5.3133 -0.4680 H 0 0 0 0 0 0 2.0711 -5.4578 1.3090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 5 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 12 1 0 0 0 20 16 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M CHG 2 16 1 20 1 M END $$$$ Molecule-226-Alprenolol Cerius2 10300711153D 1 1.00000 41 41 0 0 0 0 0 0 0 0999 V2000 -8.1105 1.4530 -0.2790 C 0 0 0 0 0 0 -7.2548 0.9197 0.8956 C 0 0 0 0 0 0 -7.4935 -0.5966 1.1199 C 0 0 0 0 0 0 -5.8350 1.2208 0.5833 N 0 0 0 0 0 0 -4.8704 1.1706 1.7104 C 0 0 0 0 0 0 -3.4470 1.6178 1.2840 C 0 0 0 0 0 0 -3.4670 2.9925 0.8961 O 0 0 0 0 0 0 -2.8460 0.7588 0.1435 C 0 0 0 0 0 0 -1.4773 1.1359 -0.0788 O 0 0 0 0 0 0 -0.3708 0.3396 -0.1000 C 0 0 0 0 0 0 0.7006 0.8048 0.6903 C 0 0 0 0 0 0 1.8870 0.0613 0.8055 C 0 0 0 0 0 0 2.0156 -1.1565 0.1202 C 0 0 0 0 0 0 0.9671 -1.6141 -0.6967 C 0 0 0 0 0 0 -0.2327 -0.8708 -0.8409 C 0 0 0 0 0 0 -1.2549 -1.3635 -1.8116 C 0 0 0 0 0 0 -1.9774 -2.5315 -1.3265 C 0 0 0 0 0 0 -3.3127 -2.6174 -1.2639 C 0 0 0 0 0 0 -7.9418 2.5243 -0.4087 H 0 0 0 0 0 0 -7.8492 0.9444 -1.2096 H 0 0 0 0 0 0 -9.1727 1.2968 -0.0795 H 0 0 0 0 0 0 -7.5602 1.4627 1.7964 H 0 0 0 0 0 0 -6.9607 -0.9405 2.0071 H 0 0 0 0 0 0 -8.5565 -0.7964 1.2696 H 0 0 0 0 0 0 -7.1461 -1.1707 0.2584 H 0 0 0 0 0 0 -5.5304 0.5558 -0.1307 H 0 0 0 0 0 0 -5.2104 1.8338 2.5104 H 0 0 0 0 0 0 -4.8147 0.1560 2.1110 H 0 0 0 0 0 0 -2.7910 1.5309 2.1554 H 0 0 0 0 0 0 -2.5468 3.1797 0.6084 H 0 0 0 0 0 0 -3.4086 0.9299 -0.7762 H 0 0 0 0 0 0 -2.9166 -0.2961 0.4162 H 0 0 0 0 0 0 0.6132 1.6877 1.1995 H 0 0 0 0 0 0 2.6533 0.4041 1.3899 H 0 0 0 0 0 0 2.8744 -1.7050 0.2086 H 0 0 0 0 0 0 1.0937 -2.4951 -1.2021 H 0 0 0 0 0 0 -1.9362 -0.5582 -2.0920 H 0 0 0 0 0 0 -0.7500 -1.6459 -2.7395 H 0 0 0 0 0 0 -1.4492 -3.3231 -1.0345 H 0 0 0 0 0 0 -3.8938 -1.8666 -1.5522 H 0 0 0 0 0 0 -3.7443 -3.4451 -0.9265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 10 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M END $$$$ Molecule-227-Amrinone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 23 24 0 0 0 0 0 0 0 0999 V2000 1.9237 -0.8170 -0.8138 C 0 0 0 0 0 0 1.3985 -1.4392 -1.4333 H 0 0 0 0 0 0 2.0564 0.9826 0.8128 C 0 0 0 0 0 0 1.6289 1.6870 1.4193 H 0 0 0 0 0 0 1.2627 0.1452 -0.0100 C 0 0 0 0 0 0 3.3265 -0.9189 -0.7760 C 0 0 0 0 0 0 3.8122 -1.6089 -1.3519 H 0 0 0 0 0 0 3.4564 0.8426 0.8135 C 0 0 0 0 0 0 4.0365 1.4411 1.4040 H 0 0 0 0 0 0 -0.9858 -0.8727 0.0674 C 0 0 0 0 0 0 -0.5752 -1.8061 0.1594 H 0 0 0 0 0 0 -0.1469 0.2649 -0.0269 C 0 0 0 0 0 0 -2.3892 -0.7467 0.0503 C 0 0 0 0 0 0 -0.7787 1.5274 -0.1375 C 0 0 0 0 0 0 -0.2264 2.3848 -0.2190 H 0 0 0 0 0 0 -2.9442 0.5475 -0.0611 C 0 0 0 0 0 0 -2.1330 1.6296 -0.1499 N 0 0 0 0 0 0 -2.5443 2.5047 -0.2269 H 0 0 0 0 0 0 4.0428 -0.0946 0.0281 N 0 0 0 0 0 0 -3.1610 -1.8482 0.1421 N 0 0 0 0 0 0 -2.7572 -2.7271 0.2180 H 0 0 0 0 0 0 -4.1278 -1.7617 0.1325 H 0 0 0 0 0 0 -4.1807 0.7437 -0.0820 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 8 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 19 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 12 14 2 0 0 0 13 16 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 16 17 1 0 0 0 16 23 2 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END $$$$ Molecule-228-Scopolamine Cerius2 10300711153D 1 1.00000 43 46 0 0 0 0 0 0 0 0999 V2000 -2.9099 1.3651 0.0408 C 0 0 0 0 0 0 -1.5632 1.0399 -0.5073 N 0 0 0 0 0 0 -0.3911 1.4969 0.2836 C 0 0 0 0 0 0 0.7546 1.7017 -0.7570 C 0 0 0 0 0 0 1.0731 0.4033 -1.5723 C 0 0 0 0 0 0 -0.2101 -0.4530 -1.8595 C 0 0 0 0 0 0 -1.2461 -0.4000 -0.6928 C 0 0 0 0 0 0 -0.6362 -0.8893 0.6445 C 0 0 0 0 0 0 -1.1164 -0.4026 1.9065 O 0 0 0 0 0 0 -0.0704 0.3599 1.2868 C 0 0 0 0 0 0 2.0608 -0.3480 -0.8410 O 0 0 0 0 0 0 2.8234 -1.3852 -1.2884 C 0 0 0 0 0 0 2.7059 -1.7847 -2.4714 O 0 0 0 0 0 0 3.8096 -2.0333 -0.3870 C 0 0 0 0 0 0 3.1433 -2.6131 0.8916 C 0 0 0 0 0 0 2.1732 -3.6031 0.5536 O 0 0 0 0 0 0 4.9428 -1.1026 -0.0688 C 0 0 0 0 0 0 4.7445 0.0840 0.6835 C 0 0 0 0 0 0 5.8161 0.9486 0.9743 C 0 0 0 0 0 0 7.1102 0.6430 0.5196 C 0 0 0 0 0 0 7.3305 -0.5274 -0.2259 C 0 0 0 0 0 0 6.2574 -1.3904 -0.5164 C 0 0 0 0 0 0 0.0511 -1.7369 0.6601 H 0 0 0 0 0 0 0.9439 0.2296 1.6696 H 0 0 0 0 0 0 -2.1267 -0.9958 -0.9501 H 0 0 0 0 0 0 -0.5813 2.4330 0.8167 H 0 0 0 0 0 0 1.5253 0.7033 -2.5240 H 0 0 0 0 0 0 -3.6805 0.9915 -0.6357 H 0 0 0 0 0 0 -3.0766 0.9345 1.0289 H 0 0 0 0 0 0 -3.0256 2.4482 0.1094 H 0 0 0 0 0 0 0.4445 2.4867 -1.4530 H 0 0 0 0 0 0 1.6556 2.0586 -0.2507 H 0 0 0 0 0 0 -0.6934 -0.0656 -2.7609 H 0 0 0 0 0 0 0.0590 -1.4919 -2.0612 H 0 0 0 0 0 0 4.2054 -2.9035 -0.9222 H 0 0 0 0 0 0 3.9030 -3.0830 1.5220 H 0 0 0 0 0 0 2.6540 -1.8282 1.4722 H 0 0 0 0 0 0 1.8283 -3.9384 1.4098 H 0 0 0 0 0 0 3.8150 0.3321 1.0284 H 0 0 0 0 0 0 5.6541 1.8002 1.5171 H 0 0 0 0 0 0 7.8896 1.2708 0.7305 H 0 0 0 0 0 0 8.2719 -0.7511 -0.5576 H 0 0 0 0 0 0 6.4472 -2.2345 -1.0621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 2 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 3 1 0 0 0 10 8 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 17 1 0 0 0 22 43 1 0 0 0 23 8 1 0 0 0 24 10 1 0 0 0 25 7 1 0 0 0 26 3 1 0 0 0 27 5 1 0 0 0 M END $$$$ Molecule-229-Tetrahydrocannabinol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 53 55 0 0 0 0 0 0 0 0999 V2000 1.0828 -0.5836 0.9529 C 0 0 0 0 0 0 1.5149 -1.3468 1.4793 H 0 0 0 0 0 0 1.2306 1.4987 -0.2774 C 0 0 0 0 0 0 1.7773 2.2784 -0.6520 H 0 0 0 0 0 0 1.8640 0.4993 0.4940 C 0 0 0 0 0 0 -0.9558 0.4082 -0.0056 C 0 0 0 0 0 0 -0.1495 1.4434 -0.5497 C 0 0 0 0 0 0 -0.2941 -0.6467 0.6748 C 0 0 0 0 0 0 -3.1783 1.5954 0.1277 C 0 0 0 0 0 0 -2.6643 2.4437 0.1713 H 0 0 0 0 0 0 -4.5171 1.6517 0.3173 C 0 0 0 0 0 0 -5.1924 2.9291 0.5423 C 0 0 0 0 0 0 -4.5163 3.7868 0.5068 H 0 0 0 0 0 0 -5.9576 3.0805 -0.2215 H 0 0 0 0 0 0 -5.6732 2.9268 1.5226 H 0 0 0 0 0 0 8.1258 0.2420 -1.0662 C 0 0 0 0 0 0 8.7034 0.0696 -1.9764 H 0 0 0 0 0 0 8.3872 1.2251 -0.6697 H 0 0 0 0 0 0 8.3963 -0.5206 -0.3331 H 0 0 0 0 0 0 -2.1614 -2.7988 -0.8091 C 0 0 0 0 0 0 -3.1333 -3.1476 -1.1616 H 0 0 0 0 0 0 -1.7592 -2.0970 -1.5400 H 0 0 0 0 0 0 -1.4852 -3.6553 -0.7675 H 0 0 0 0 0 0 -2.7916 -3.1961 1.6257 C 0 0 0 0 0 0 -3.7714 -3.5823 1.3411 H 0 0 0 0 0 0 -2.0974 -4.0376 1.6815 H 0 0 0 0 0 0 -2.8669 -2.7583 2.6231 H 0 0 0 0 0 0 3.3206 0.5840 0.7951 C 0 0 0 0 0 0 3.5937 -0.1485 1.5604 H 0 0 0 0 0 0 3.5352 1.5724 1.2111 H 0 0 0 0 0 0 -5.3502 0.4385 0.3502 C 0 0 0 0 0 0 -6.1370 0.5204 -0.4052 H 0 0 0 0 0 0 -5.8399 0.4027 1.3281 H 0 0 0 0 0 0 6.6154 0.1728 -1.3850 C 0 0 0 0 0 0 6.3853 0.9269 -2.1427 H 0 0 0 0 0 0 6.3938 -0.8114 -1.8071 H 0 0 0 0 0 0 4.2088 0.3391 -0.4562 C 0 0 0 0 0 0 3.9770 1.0875 -1.2191 H 0 0 0 0 0 0 3.9774 -0.6481 -0.8674 H 0 0 0 0 0 0 5.7265 0.4095 -0.1346 C 0 0 0 0 0 0 5.9671 -0.3453 0.6198 H 0 0 0 0 0 0 5.9563 1.3939 0.2832 H 0 0 0 0 0 0 -4.6119 -0.9202 0.1473 C 0 0 0 0 0 0 -5.1413 -1.7011 0.6979 H 0 0 0 0 0 0 -4.6405 -1.1872 -0.9127 H 0 0 0 0 0 0 -2.4519 0.3527 -0.1795 C 0 0 0 0 0 0 -2.6023 0.1768 -1.2494 H 0 0 0 0 0 0 -3.1319 -0.8196 0.6233 C 0 0 0 0 0 0 -2.2840 -2.1407 0.5992 C 0 0 0 0 0 0 -0.6465 2.4054 -1.3644 O 0 0 0 0 0 0 -1.5858 2.3995 -1.6427 H 0 0 0 0 0 0 -0.9652 -1.7724 1.0461 O 0 0 0 0 0 0 -3.1588 -0.5166 1.6790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 8 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 6 46 1 0 0 0 7 50 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 9 46 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 37 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 43 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 40 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 48 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 49 52 1 0 0 0 50 51 1 0 0 0 53 48 1 0 0 0 M END $$$$ Molecule-230-Atropine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0999 V2000 5.4345 -1.9432 -0.1621 C 0 0 0 0 0 0 6.0924 -2.7107 -0.3167 H 0 0 0 0 0 0 4.9116 -1.7118 1.1214 C 0 0 0 0 0 0 5.1898 -2.3120 1.9014 H 0 0 0 0 0 0 5.0513 -1.1178 -1.2326 C 0 0 0 0 0 0 5.4314 -1.2852 -2.1674 H 0 0 0 0 0 0 4.0055 -0.6557 1.3331 C 0 0 0 0 0 0 3.6401 -0.5120 2.2778 H 0 0 0 0 0 0 4.1459 -0.0620 -1.0188 C 0 0 0 0 0 0 3.8852 0.5221 -1.8163 H 0 0 0 0 0 0 3.6049 0.1909 0.2682 C 0 0 0 0 0 0 1.3587 1.1028 -0.2015 C 0 0 0 0 0 0 -3.6460 -0.1438 -1.5332 C 0 0 0 0 0 0 -4.4778 -0.6604 -2.0204 H 0 0 0 0 0 0 -3.1224 0.4516 -2.2857 H 0 0 0 0 0 0 -4.1690 0.7304 -0.3686 C 0 0 0 0 0 0 -3.9184 1.7853 -0.5071 H 0 0 0 0 0 0 -5.2560 0.6426 -0.2893 H 0 0 0 0 0 0 -1.2281 -0.6899 -0.7256 C 0 0 0 0 0 0 -0.6593 -1.4494 -0.1821 H 0 0 0 0 0 0 -0.7903 -0.5999 -1.7226 H 0 0 0 0 0 0 -2.1046 0.7642 1.2253 C 0 0 0 0 0 0 -2.2339 1.8106 1.5136 H 0 0 0 0 0 0 -1.6835 0.2355 2.0854 H 0 0 0 0 0 0 2.6437 1.3175 0.5094 C 0 0 0 0 0 0 2.4031 1.3545 1.5769 H 0 0 0 0 0 0 -2.7084 -1.1743 -0.8490 C 0 0 0 0 0 0 -2.7227 -2.1320 -1.3800 H 0 0 0 0 0 0 -3.4943 0.1317 0.8944 C 0 0 0 0 0 0 -4.1440 0.2288 1.7709 H 0 0 0 0 0 0 -1.1062 0.6727 0.0302 C 0 0 0 0 0 0 -1.3467 1.4818 -0.6674 H 0 0 0 0 0 0 3.2605 2.7074 0.1822 C 0 0 0 0 0 0 4.1984 2.8326 0.7294 H 0 0 0 0 0 0 3.4742 2.8058 -0.8850 H 0 0 0 0 0 0 -4.3709 -2.2314 0.7318 C 0 0 0 0 0 0 -5.2422 -1.9560 0.1342 H 0 0 0 0 0 0 -4.0633 -3.2416 0.4561 H 0 0 0 0 0 0 -4.6603 -2.2483 1.7841 H 0 0 0 0 0 0 -3.2326 -1.2882 0.5382 N 0 0 0 0 0 0 2.3889 3.7689 0.5699 O 0 0 0 0 0 0 1.5796 3.6579 0.0250 H 0 0 0 0 0 0 1.3071 1.1415 -1.4539 O 0 0 0 0 0 0 0.2252 0.8969 0.5244 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 25 1 0 0 0 12 25 1 0 0 0 12 43 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 19 31 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 29 1 0 0 0 22 31 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 29 30 1 0 0 0 29 40 1 0 0 0 31 32 1 0 0 0 31 44 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 41 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 36 40 1 0 0 0 41 42 1 0 0 0 M END $$$$ Molecule-231-Clozapine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 42 45 0 0 0 0 0 0 0 0999 V2000 0.8443 3.1633 -1.4231 C 0 0 0 0 0 0 1.7091 3.5517 -1.8079 H 0 0 0 0 0 0 -0.3183 3.9392 -1.3925 C 0 0 0 0 0 0 -0.3073 4.8961 -1.7539 H 0 0 0 0 0 0 0.8179 1.8518 -0.9247 C 0 0 0 0 0 0 1.6948 1.3295 -0.9741 H 0 0 0 0 0 0 -1.4975 3.3959 -0.8639 C 0 0 0 0 0 0 -2.3320 3.9906 -0.8568 H 0 0 0 0 0 0 -4.6575 0.7077 1.0115 C 0 0 0 0 0 0 -5.1902 1.5645 0.8359 H 0 0 0 0 0 0 -3.2605 -1.6621 1.5181 C 0 0 0 0 0 0 -2.7557 -2.5333 1.7068 H 0 0 0 0 0 0 -5.3219 -0.3810 1.6021 C 0 0 0 0 0 0 -6.3130 -0.3001 1.8434 H 0 0 0 0 0 0 -0.3625 1.2683 -0.3789 C 0 0 0 0 0 0 -1.5432 2.0733 -0.3557 C 0 0 0 0 0 0 -2.5882 -0.5708 0.9242 C 0 0 0 0 0 0 -3.2880 0.6311 0.6648 C 0 0 0 0 0 0 -4.6225 -1.5722 1.8574 C 0 0 0 0 0 0 -0.2957 -0.0649 0.1052 C 0 0 0 0 0 0 3.2334 -0.6592 0.7687 C 0 0 0 0 0 0 3.5028 0.3998 0.7757 H 0 0 0 0 0 0 3.8545 -1.1618 1.5173 H 0 0 0 0 0 0 2.5667 -2.2257 -1.0753 C 0 0 0 0 0 0 2.6159 -3.0991 -0.4175 H 0 0 0 0 0 0 2.8095 -2.5530 -2.0905 H 0 0 0 0 0 0 1.7456 -0.7970 1.2075 C 0 0 0 0 0 0 1.6194 -1.7526 1.7248 H 0 0 0 0 0 0 1.5072 -0.0076 1.9288 H 0 0 0 0 0 0 1.1270 -1.6414 -1.0708 C 0 0 0 0 0 0 1.0018 -1.0560 -1.9872 H 0 0 0 0 0 0 0.4095 -2.4663 -1.1008 H 0 0 0 0 0 0 4.9560 -1.5066 -0.8465 C 0 0 0 0 0 0 5.5890 -0.6628 -0.5637 H 0 0 0 0 0 0 5.2593 -2.3835 -0.2694 H 0 0 0 0 0 0 5.1281 -1.7064 -1.9059 H 0 0 0 0 0 0 -1.2906 -0.7902 0.6516 N 0 0 0 0 0 0 -2.7793 1.7519 0.1048 N 0 0 0 0 0 0 -3.4299 2.4666 0.0158 H 0 0 0 0 0 0 0.8511 -0.7990 0.0741 N 0 0 0 0 0 0 3.5234 -1.1809 -0.6082 N 0 0 0 0 0 0 -5.4153 -2.8883 2.5682 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 42 1 0 0 0 20 37 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 21 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 24 41 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 40 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 40 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 41 1 0 0 0 38 39 1 0 0 0 M END $$$$ Molecule-232-Felodipine Cerius2 10300711153D 1 1.00000 44 45 0 0 0 0 0 0 0 0999 V2000 -4.6923 1.1888 3.1405 C 0 0 0 0 0 0 -3.8472 2.1524 2.2896 C 0 0 0 0 0 0 -2.7481 1.4421 1.7039 O 0 0 0 0 0 0 -1.7856 1.9448 0.8802 C 0 0 0 0 0 0 -1.8623 3.1649 0.6050 O 0 0 0 0 0 0 -0.7514 1.1026 0.3890 C 0 0 0 0 0 0 0.3300 1.5682 -0.4091 C 0 0 0 0 0 0 0.4799 2.9535 -0.9216 C 0 0 0 0 0 0 1.3311 0.7241 -0.7534 N 0 0 0 0 0 0 1.4475 -0.5744 -0.3877 C 0 0 0 0 0 0 0.4416 -1.1811 0.4140 C 0 0 0 0 0 0 -0.7830 -0.3635 0.7490 C 0 0 0 0 0 0 -2.0367 -1.0269 0.2124 C 0 0 0 0 0 0 -2.9809 -1.5243 1.1494 C 0 0 0 0 0 0 -4.1673 -2.1516 0.7421 C 0 0 0 0 0 0 -4.4439 -2.2993 -0.6226 C 0 0 0 0 0 0 -3.5356 -1.8223 -1.5853 C 0 0 0 0 0 0 -3.9605 -2.0494 -3.2154 Cl 0 0 0 0 0 0 -2.3325 -1.1875 -1.1768 C 0 0 0 0 0 0 -1.2693 -0.6332 -2.3832 Cl 0 0 0 0 0 0 0.5383 -2.5016 0.9310 C 0 0 0 0 0 0 1.4911 -3.2719 0.6683 O 0 0 0 0 0 0 -0.4246 -2.9821 1.7674 O 0 0 0 0 0 0 -0.4828 -4.2779 2.3736 C 0 0 0 0 0 0 2.6729 -1.2529 -0.8797 C 0 0 0 0 0 0 -5.5136 1.7315 3.6116 H 0 0 0 0 0 0 -5.1073 0.3993 2.5118 H 0 0 0 0 0 0 -4.0752 0.7363 3.9189 H 0 0 0 0 0 0 -4.4709 2.5831 1.5018 H 0 0 0 0 0 0 -3.4677 2.9588 2.9225 H 0 0 0 0 0 0 1.3738 3.0711 -1.5386 H 0 0 0 0 0 0 -0.3814 3.2162 -1.5378 H 0 0 0 0 0 0 0.5620 3.6529 -0.0884 H 0 0 0 0 0 0 2.0414 1.0890 -1.3061 H 0 0 0 0 0 0 -2.8132 -1.4347 2.1549 H 0 0 0 0 0 0 -4.8297 -2.5005 1.4396 H 0 0 0 0 0 0 -5.3134 -2.7581 -0.9074 H 0 0 0 0 0 0 -0.5205 -5.0525 1.6057 H 0 0 0 0 0 0 0.3896 -4.4373 3.0096 H 0 0 0 0 0 0 -1.3830 -4.3426 2.9851 H 0 0 0 0 0 0 3.2860 -0.5973 -1.5024 H 0 0 0 0 0 0 3.2866 -1.5728 -0.0364 H 0 0 0 0 0 0 2.3998 -2.1191 -1.4843 H 0 0 0 0 0 0 -0.7940 -0.3564 1.8454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 6 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 13 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 44 12 1 0 0 0 M END $$$$ Molecule-233-Fluconazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 34 36 0 0 0 0 0 0 0 0999 V2000 1.9258 -0.2404 -1.0078 C 0 0 0 0 0 0 1.4177 0.0977 -1.8277 H 0 0 0 0 0 0 3.3271 -0.3078 -1.0971 C 0 0 0 0 0 0 3.7986 -0.0258 -1.9600 H 0 0 0 0 0 0 3.4221 -1.1494 1.1758 C 0 0 0 0 0 0 3.9732 -1.4828 1.9713 H 0 0 0 0 0 0 1.2282 -0.6181 0.1730 C 0 0 0 0 0 0 4.0780 -0.7606 -0.0023 C 0 0 0 0 0 0 2.0172 -1.0852 1.2657 C 0 0 0 0 0 0 -4.4438 -1.4306 -0.5107 C 0 0 0 0 0 0 -5.3199 -1.5195 0.0053 H 0 0 0 0 0 0 0.7189 3.1255 2.2539 C 0 0 0 0 0 0 0.8959 3.4461 3.2069 H 0 0 0 0 0 0 -3.0302 -1.1059 -2.0558 C 0 0 0 0 0 0 -2.6164 -0.8969 -2.9674 H 0 0 0 0 0 0 0.7400 2.9522 0.1415 C 0 0 0 0 0 0 0.9406 3.1192 -0.8470 H 0 0 0 0 0 0 -0.2840 -0.4989 0.2063 C 0 0 0 0 0 0 -0.9295 -1.5359 -0.7826 C 0 0 0 0 0 0 -0.4639 -1.4453 -1.7675 H 0 0 0 0 0 0 -0.7099 -2.5469 -0.4269 H 0 0 0 0 0 0 -0.7508 0.9689 -0.1031 C 0 0 0 0 0 0 -0.6568 1.1619 -1.1753 H 0 0 0 0 0 0 -1.8131 1.0739 0.1341 H 0 0 0 0 0 0 5.3784 -0.8221 -0.0809 F 0 0 0 0 0 0 1.5104 -1.4867 2.3998 F 0 0 0 0 0 0 -4.3447 -1.1041 -1.8052 N 0 0 0 0 0 0 1.2292 3.6848 1.1491 N 0 0 0 0 0 0 -3.2239 -1.6246 0.0115 N 0 0 0 0 0 0 -0.0592 2.0829 1.9284 N 0 0 0 0 0 0 -2.3571 -1.4219 -0.9314 N 0 0 0 0 0 0 -0.0423 1.9748 0.6380 N 0 0 0 0 0 0 -0.8146 -0.8131 1.5002 O 0 0 0 0 0 0 -1.7737 -0.9124 1.3529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 9 2 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 29 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 30 2 0 0 0 14 15 1 0 0 0 14 27 2 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 28 2 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 33 34 1 0 0 0 M END $$$$ Molecule-234-Nicotinic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 14 14 0 0 0 0 0 0 0 0999 V2000 1.5311 -0.9188 -0.0001 C 0 0 0 0 0 0 2.0639 -1.7915 -0.0009 H 0 0 0 0 0 0 0.1241 -0.9387 -0.0001 C 0 0 0 0 0 0 -0.3497 -1.8460 -0.0009 H 0 0 0 0 0 0 -0.6197 0.2677 0.0011 C 0 0 0 0 0 0 2.1947 0.3192 0.0010 C 0 0 0 0 0 0 3.2155 0.3621 0.0010 H 0 0 0 0 0 0 0.1152 1.4791 0.0022 C 0 0 0 0 0 0 -0.3572 2.3860 0.0030 H 0 0 0 0 0 0 -2.0297 0.2607 0.0012 C 0 0 0 0 0 0 1.4729 1.4669 0.0021 N 0 0 0 0 0 0 -2.7441 -0.8862 0.0001 O 0 0 0 0 0 0 -3.7221 -0.8351 0.0002 H 0 0 0 0 0 0 -2.7056 1.3144 0.0022 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 8 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 10 12 1 0 0 0 10 14 2 0 0 0 12 13 1 0 0 0 M END $$$$ Molecule-235-Acipimox Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 17 17 0 0 0 0 0 0 0 0999 V2000 -0.5379 1.0804 0.0246 C 0 0 0 0 0 0 -0.8889 2.0402 0.0643 H 0 0 0 0 0 0 1.3619 -0.3811 0.0147 C 0 0 0 0 0 0 0.4841 -1.4818 -0.0780 C 0 0 0 0 0 0 0.8311 -2.4429 -0.1179 H 0 0 0 0 0 0 -1.4145 -0.0193 -0.0680 C 0 0 0 0 0 0 -2.8117 0.1325 -0.1113 C 0 0 0 0 0 0 2.8322 -0.5674 0.0588 C 0 0 0 0 0 0 3.2241 -0.1448 0.9855 H 0 0 0 0 0 0 3.1198 -1.6197 0.0117 H 0 0 0 0 0 0 3.2895 -0.0478 -0.7850 H 0 0 0 0 0 0 0.8029 0.8671 0.0624 N 0 3 0 0 0 0 -0.8525 -1.2583 -0.1151 N 0 0 0 0 0 0 -3.3991 1.3484 -0.0663 O 0 0 0 0 0 0 -4.3773 1.4050 -0.0994 H 0 0 0 0 0 0 1.5540 1.9282 0.1483 O 0 5 0 0 0 0 -3.5795 -0.8519 -0.1936 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 12 2 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 6 7 1 0 0 0 6 13 2 0 0 0 7 14 1 0 0 0 7 17 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 M CHG 2 12 1 16 -1 M END $$$$ Molecule-236-Amitriptyline Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0999 V2000 -0.3712 3.3762 -1.5920 C 0 0 0 0 0 0 -0.1381 3.9361 -2.4154 H 0 0 0 0 0 0 -3.7921 -2.2867 -1.6200 C 0 0 0 0 0 0 -4.0655 -2.9054 -2.3872 H 0 0 0 0 0 0 -0.6066 4.0056 -0.3584 C 0 0 0 0 0 0 -0.5433 5.0236 -0.2846 H 0 0 0 0 0 0 -4.6771 -2.0508 -0.5603 C 0 0 0 0 0 0 -5.5970 -2.4979 -0.5526 H 0 0 0 0 0 0 -0.4565 1.9769 -1.6936 C 0 0 0 0 0 0 -0.2840 1.5331 -2.6001 H 0 0 0 0 0 0 -2.5323 -1.6676 -1.6276 C 0 0 0 0 0 0 -1.9141 -1.8480 -2.4241 H 0 0 0 0 0 0 -0.9330 3.2374 0.7732 C 0 0 0 0 0 0 -1.1059 3.7164 1.6604 H 0 0 0 0 0 0 -4.2987 -1.1982 0.4888 C 0 0 0 0 0 0 -4.9693 -1.0441 1.2474 H 0 0 0 0 0 0 -0.7744 1.1946 -0.5590 C 0 0 0 0 0 0 -2.1268 -0.8063 -0.5748 C 0 0 0 0 0 0 -1.0269 1.8280 0.6858 C 0 0 0 0 0 0 -3.0292 -0.5639 0.5108 C 0 0 0 0 0 0 0.3086 -1.0082 -0.8424 C 0 0 0 0 0 0 0.1820 -2.0223 -0.9197 H 0 0 0 0 0 0 -0.8478 -0.2083 -0.6720 C 0 0 0 0 0 0 -1.3909 1.0078 1.8724 C 0 0 0 0 0 0 -1.4315 1.6242 2.7754 H 0 0 0 0 0 0 -0.6182 0.2537 2.0464 H 0 0 0 0 0 0 -2.7701 0.3165 1.7000 C 0 0 0 0 0 0 -2.9275 -0.2840 2.6013 H 0 0 0 0 0 0 -3.5298 1.1046 1.7003 H 0 0 0 0 0 0 1.7159 -0.5320 -0.8922 C 0 0 0 0 0 0 2.1293 -0.8476 -1.8512 H 0 0 0 0 0 0 1.7845 0.5553 -0.8442 H 0 0 0 0 0 0 2.5640 -1.1169 0.2695 C 0 0 0 0 0 0 2.0233 -0.8957 1.1961 H 0 0 0 0 0 0 2.6196 -2.2064 0.1754 H 0 0 0 0 0 0 4.8531 -0.9363 -0.7615 C 0 0 0 0 0 0 4.4539 -0.6125 -1.7224 H 0 0 0 0 0 0 5.8313 -0.4624 -0.6537 H 0 0 0 0 0 0 4.9928 -2.0198 -0.7860 H 0 0 0 0 0 0 4.5795 -0.7534 1.6887 C 0 0 0 0 0 0 5.5459 -0.2476 1.7449 H 0 0 0 0 0 0 3.9551 -0.3364 2.4816 H 0 0 0 0 0 0 4.7292 -1.8183 1.8840 H 0 0 0 0 0 0 3.9451 -0.5340 0.3546 N 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 19 2 0 0 0 17 23 1 0 0 0 18 20 2 0 0 0 18 23 1 0 0 0 19 24 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 21 30 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 44 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 36 44 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 40 44 1 0 0 0 M END $$$$ Molecule-237-Amobarbital Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 32 32 0 0 0 0 0 0 0 0999 V2000 -1.6367 0.3720 -1.1363 C 0 0 0 0 0 0 -3.4867 1.5504 -0.2669 C 0 0 0 0 0 0 -2.2977 0.1369 1.1988 C 0 0 0 0 0 0 -2.6865 -2.4700 -0.3575 C 0 0 0 0 0 0 -3.0499 -2.0609 -1.3018 H 0 0 0 0 0 0 -2.5842 -3.5513 -0.4664 H 0 0 0 0 0 0 -3.4267 -2.2723 0.4195 H 0 0 0 0 0 0 3.9239 -0.0952 -0.4343 C 0 0 0 0 0 0 3.8591 -1.1610 -0.6634 H 0 0 0 0 0 0 3.9183 0.4641 -1.3725 H 0 0 0 0 0 0 4.8752 0.0809 0.0715 H 0 0 0 0 0 0 2.8859 1.8367 0.8684 C 0 0 0 0 0 0 2.7577 2.4808 -0.0042 H 0 0 0 0 0 0 2.1449 2.1127 1.6197 H 0 0 0 0 0 0 3.8724 2.0240 1.2974 H 0 0 0 0 0 0 1.3704 0.0189 -0.2156 C 0 0 0 0 0 0 1.3905 -1.0255 -0.5297 H 0 0 0 0 0 0 1.2819 0.6340 -1.1143 H 0 0 0 0 0 0 -1.3148 -1.8484 0.0165 C 0 0 0 0 0 0 -0.9845 -2.3101 0.9513 H 0 0 0 0 0 0 -0.6088 -2.1576 -0.7570 H 0 0 0 0 0 0 0.1155 0.2409 0.6853 C 0 0 0 0 0 0 0.3231 -0.2266 1.6527 H 0 0 0 0 0 0 0.0280 1.3177 0.8625 H 0 0 0 0 0 0 2.7382 0.3398 0.4725 C 0 0 0 0 0 0 2.8048 -0.2534 1.3904 H 0 0 0 0 0 0 -1.2834 -0.2804 0.1696 C 0 0 0 0 0 0 -2.6692 1.2266 -1.2824 N 0 5 0 0 0 0 -3.2991 1.0026 0.9451 N 0 5 0 0 0 0 -0.9863 0.1284 -2.1798 O 0 0 0 0 0 0 -4.4262 2.3524 -0.4519 O 0 0 0 0 0 0 -2.2438 -0.3086 2.3702 O 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 30 2 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 31 2 0 0 0 3 27 1 0 0 0 3 29 1 0 0 0 3 32 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 4 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 8 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 16 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 25 26 1 0 0 0 M CHG 2 28 -1 29 -1 M END $$$$ Molecule-238-Amoxapine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 38 41 0 0 0 0 0 0 0 0999 V2000 -3.6114 -2.9125 1.4847 C 0 0 0 0 0 0 -3.8801 -3.8786 1.6863 H 0 0 0 0 0 0 -4.5580 -1.8807 1.5969 C 0 0 0 0 0 0 -5.5176 -2.0930 1.8804 H 0 0 0 0 0 0 0.7429 2.2731 -0.3776 C 0 0 0 0 0 0 1.7005 1.9911 -0.5974 H 0 0 0 0 0 0 -2.2937 -2.6132 1.0946 C 0 0 0 0 0 0 -1.6145 -3.3757 1.0174 H 0 0 0 0 0 0 -1.8375 3.1612 0.1920 C 0 0 0 0 0 0 -2.7820 3.4981 0.3986 H 0 0 0 0 0 0 -4.1809 -0.5553 1.3178 C 0 0 0 0 0 0 -4.8741 0.1923 1.4009 H 0 0 0 0 0 0 -0.8588 4.0874 -0.1947 C 0 0 0 0 0 0 -1.0972 5.0798 -0.2653 H 0 0 0 0 0 0 -0.2290 1.3076 0.0139 C 0 0 0 0 0 0 -1.9085 -1.2839 0.8126 C 0 0 0 0 0 0 -1.5394 1.7862 0.2985 C 0 0 0 0 0 0 -2.8617 -0.2477 0.9257 C 0 0 0 0 0 0 0.4393 3.6429 -0.4819 C 0 0 0 0 0 0 0.1449 -0.0598 0.1005 C 0 0 0 0 0 0 3.1683 -1.8964 0.7927 C 0 0 0 0 0 0 4.0122 -1.8799 1.4858 H 0 0 0 0 0 0 2.5009 -2.7053 1.0987 H 0 0 0 0 0 0 3.2194 -1.3327 -1.6689 C 0 0 0 0 0 0 3.3686 -1.8433 -2.6224 H 0 0 0 0 0 0 3.8396 -0.4325 -1.6676 H 0 0 0 0 0 0 2.3930 -0.5557 0.8862 C 0 0 0 0 0 0 1.9445 -0.4700 1.8820 H 0 0 0 0 0 0 3.1019 0.2684 0.7717 H 0 0 0 0 0 0 1.7302 -0.9269 -1.5129 C 0 0 0 0 0 0 1.5010 -0.1449 -2.2425 H 0 0 0 0 0 0 1.1157 -1.8010 -1.7495 H 0 0 0 0 0 0 -0.6240 -1.1136 0.4487 N 0 0 0 0 0 0 3.6675 -2.2248 -0.5708 N 0 0 0 0 0 0 4.6889 -2.1836 -0.5482 H 0 0 0 0 0 0 1.4108 -0.4774 -0.1731 N 0 0 0 0 0 0 -2.6234 1.0646 0.6849 O 0 0 0 0 0 0 1.6291 4.7527 -0.9509 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 19 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 17 2 0 0 0 15 20 1 0 0 0 16 18 2 0 0 0 16 33 1 0 0 0 17 37 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 33 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 21 34 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 24 34 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 36 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 36 1 0 0 0 34 35 1 0 0 0 M END $$$$ Molecule-239-Baclofen Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 26 26 0 0 0 0 0 0 0 0999 V2000 1.4134 -0.1208 1.1309 C 0 0 0 0 0 0 0.9088 -0.4074 1.9737 H 0 0 0 0 0 0 1.6821 -0.0777 -1.2821 C 0 0 0 0 0 0 1.3786 -0.3215 -2.2268 H 0 0 0 0 0 0 2.5824 0.6488 1.2775 C 0 0 0 0 0 0 2.9021 0.9087 2.2138 H 0 0 0 0 0 0 2.8532 0.6899 -1.1388 C 0 0 0 0 0 0 3.3723 0.9799 -1.9714 H 0 0 0 0 0 0 0.9403 -0.5005 -0.1499 C 0 0 0 0 0 0 3.3069 1.0551 0.1420 C 0 0 0 0 0 0 -3.1624 1.3684 -0.3604 C 0 0 0 0 0 0 -1.8891 0.7210 -0.7286 C 0 0 0 0 0 0 -1.0904 1.4538 -0.5969 H 0 0 0 0 0 0 -1.9202 0.4421 -1.7845 H 0 0 0 0 0 0 -1.5985 -0.5397 0.1338 C 0 0 0 0 0 0 -1.5255 -0.2406 1.1836 H 0 0 0 0 0 0 -2.4496 -1.2237 0.0565 H 0 0 0 0 0 0 -0.3081 -1.3220 -0.2585 C 0 0 0 0 0 0 -0.2045 -2.1585 0.4400 H 0 0 0 0 0 0 -0.4887 -1.9639 -1.5741 N 0 0 0 0 0 0 -1.3384 -2.5311 -1.5261 H 0 0 0 0 0 0 -0.6605 -1.2277 -2.2610 H 0 0 0 0 0 0 -3.3483 1.8813 0.8741 O 0 0 0 0 0 0 -4.2052 2.3058 1.0864 H 0 0 0 0 0 0 -4.1037 1.4660 -1.1779 O 0 0 0 0 0 0 4.7167 1.9763 0.3153 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 18 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 25 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 M END $$$$ Molecule-240-Carbimazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 22 22 0 0 0 0 0 0 0 0999 V2000 -2.7809 1.1238 -0.2358 C 0 0 0 0 0 0 -3.6917 1.5839 -0.3064 H 0 0 0 0 0 0 -1.5561 1.7659 -0.2068 C 0 0 0 0 0 0 -1.4298 2.7806 -0.2535 H 0 0 0 0 0 0 0.7481 1.1115 -0.0549 C 0 0 0 0 0 0 -1.2077 -0.3733 -0.0771 C 0 0 0 0 0 0 3.7536 -1.1172 0.2153 C 0 0 0 0 0 0 3.4048 -1.6277 1.1150 H 0 0 0 0 0 0 3.4953 -1.7204 -0.6571 H 0 0 0 0 0 0 4.8391 -1.0147 0.2654 H 0 0 0 0 0 0 3.0987 0.2711 0.1092 C 0 0 0 0 0 0 3.3691 0.8687 0.9839 H 0 0 0 0 0 0 3.4598 0.7758 -0.7909 H 0 0 0 0 0 0 -3.5605 -1.2137 -0.1533 C 0 0 0 0 0 0 -3.4127 -1.8850 -1.0015 H 0 0 0 0 0 0 -3.5033 -1.7923 0.7708 H 0 0 0 0 0 0 -4.5659 -0.7916 -0.2267 H 0 0 0 0 0 0 -0.5846 0.8348 -0.1085 N 0 0 0 0 0 0 -2.5496 -0.1962 -0.1549 N 0 0 0 0 0 0 1.1518 2.2995 -0.0964 O 0 0 0 0 0 0 1.6750 0.1205 0.0443 O 0 0 0 0 0 0 -0.4560 -1.9433 0.0435 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 19 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 5 18 1 0 0 0 5 20 2 0 0 0 5 21 1 0 0 0 6 18 1 0 0 0 6 19 1 0 0 0 6 22 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 19 1 0 0 0 M END $$$$ Molecule-241-Carteolol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 45 46 0 0 0 0 0 0 0 0999 V2000 2.8605 -1.6959 -2.7932 C 0 0 0 0 0 0 2.9828 -2.0455 -3.7467 H 0 0 0 0 0 0 3.8942 -0.9778 -2.1705 C 0 0 0 0 0 0 4.7647 -0.8079 -2.6811 H 0 0 0 0 0 0 1.6578 -1.9308 -2.1066 C 0 0 0 0 0 0 0.9151 -2.4515 -2.5754 H 0 0 0 0 0 0 2.5249 -0.7370 -0.1527 C 0 0 0 0 0 0 3.7318 -0.4957 -0.8566 C 0 0 0 0 0 0 1.4786 -1.4528 -0.7891 C 0 0 0 0 0 0 4.7341 0.6848 0.9572 C 0 0 0 0 0 0 -1.2076 2.2439 0.2452 C 0 0 0 0 0 0 -0.7294 1.9634 1.1842 H 0 0 0 0 0 0 -0.6006 1.8567 -0.5763 H 0 0 0 0 0 0 -1.2100 3.3347 0.1884 H 0 0 0 0 0 0 -3.3388 2.2234 -1.1329 C 0 0 0 0 0 0 -3.3888 3.3148 -1.1222 H 0 0 0 0 0 0 -2.7787 1.9167 -2.0198 H 0 0 0 0 0 0 -4.3569 1.8379 -1.2264 H 0 0 0 0 0 0 -3.4960 2.1244 1.4023 C 0 0 0 0 0 0 -3.0157 1.8052 2.3289 H 0 0 0 0 0 0 -3.5967 3.2116 1.4339 H 0 0 0 0 0 0 -4.4955 1.6858 1.3661 H 0 0 0 0 0 0 2.3571 -0.2189 1.2366 C 0 0 0 0 0 0 2.0709 -1.0543 1.8822 H 0 0 0 0 0 0 1.5203 0.4847 1.2268 H 0 0 0 0 0 0 3.5935 0.4897 1.8742 C 0 0 0 0 0 0 3.2910 1.4690 2.2542 H 0 0 0 0 0 0 3.9519 -0.0970 2.7241 H 0 0 0 0 0 0 -2.6604 1.6816 0.1622 C 0 0 0 0 0 0 -1.9650 -2.1223 0.6252 C 0 0 0 0 0 0 -2.9161 -2.5210 0.2615 H 0 0 0 0 0 0 -2.1902 -0.6683 1.1159 C 0 0 0 0 0 0 -2.9519 -0.6787 1.8988 H 0 0 0 0 0 0 -1.2614 -0.2958 1.5503 H 0 0 0 0 0 0 -0.9162 -2.2328 -0.5101 C 0 0 0 0 0 0 -0.7552 -3.2853 -0.7551 H 0 0 0 0 0 0 -1.2871 -1.7193 -1.4006 H 0 0 0 0 0 0 4.7460 0.2028 -0.3001 N 0 0 0 0 0 0 5.5373 0.3695 -0.8313 H 0 0 0 0 0 0 -2.6436 0.1981 -0.0018 N 0 0 0 0 0 0 -3.5957 -0.0938 -0.2342 H 0 0 0 0 0 0 -1.5530 -2.9326 1.7262 O 0 0 0 0 0 0 -0.6632 -2.5931 1.9665 H 0 0 0 0 0 0 5.7474 1.3065 1.3447 O 0 0 0 0 0 0 0.3215 -1.6398 -0.0940 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 23 1 0 0 0 8 38 1 0 0 0 9 45 1 0 0 0 10 26 1 0 0 0 10 38 1 0 0 0 10 44 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 29 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 29 40 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 35 1 0 0 0 30 42 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 40 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 45 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 M END $$$$ Molecule-242-Cephradine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 43 45 0 0 0 0 0 0 0 0999 V2000 -3.1544 -7.7956 -3.1445 C 0 0 0 0 0 0 -3.8297 -8.5240 -3.1946 H 0 0 0 0 0 0 -1.8537 -8.1143 -3.0676 C 0 0 0 0 0 0 -1.5897 -9.0736 -3.0632 H 0 0 0 0 0 0 -2.5726 -5.4070 -3.0737 C 0 0 0 0 0 0 -2.8667 -4.4563 -3.0708 H 0 0 0 0 0 0 -1.2547 -5.7009 -2.9929 C 0 0 0 0 0 0 -4.0136 1.2640 -0.8857 C 0 0 0 0 0 0 -4.0665 -0.0085 -0.2302 C 0 0 0 0 0 0 -0.4076 -3.8688 -1.6257 C 0 0 0 0 0 0 -2.5437 -2.0191 -0.0219 C 0 0 0 0 0 0 -5.2325 -0.5104 0.4083 C 0 0 0 0 0 0 -5.0872 2.2909 -0.7506 C 0 0 0 0 0 0 -5.9715 1.9781 -1.3083 H 0 0 0 0 0 0 -5.3482 2.4310 0.2999 H 0 0 0 0 0 0 -4.7797 3.2666 -1.1341 H 0 0 0 0 0 0 -3.6176 -6.4180 -3.1574 C 0 0 0 0 0 0 -4.1813 -6.2543 -4.0791 H 0 0 0 0 0 0 -4.2971 -6.2783 -2.3130 H 0 0 0 0 0 0 -0.8096 -7.1026 -2.9875 C 0 0 0 0 0 0 -0.2485 -7.2835 -2.0667 H 0 0 0 0 0 0 -0.1353 -7.2565 -3.8340 H 0 0 0 0 0 0 -1.1574 -1.8330 -0.4523 C 0 0 0 0 0 0 -0.4517 -1.9499 0.3753 H 0 0 0 0 0 0 -0.2491 -4.6318 -2.8913 C 0 0 0 0 0 0 0.7616 -5.0514 -2.8709 H 0 0 0 0 0 0 -1.6075 -0.3570 -0.6627 C 0 0 0 0 0 0 -2.8625 1.6558 -1.7685 C 0 0 0 0 0 0 -3.2487 2.1093 -2.6841 H 0 0 0 0 0 0 -2.2672 2.4101 -1.2494 H 0 0 0 0 0 0 -0.8264 -2.5815 -1.6272 N 0 0 0 0 0 0 -0.9618 -2.1533 -2.4860 H 0 0 0 0 0 0 -0.2917 -3.7863 -4.1015 N 0 0 0 0 0 0 -0.1320 -4.4004 -4.9039 H 0 0 0 0 0 0 -1.2435 -3.4251 -4.1938 H 0 0 0 0 0 0 -2.9136 -0.7483 -0.2576 N 0 0 0 0 0 0 -5.2463 -1.6500 1.1285 O 0 0 0 0 0 0 -6.0826 -1.9491 1.5361 H 0 0 0 0 0 0 -0.1748 -4.4551 -0.5413 O 0 0 0 0 0 0 -3.1382 -3.0541 0.3525 O 0 0 0 0 0 0 -6.3535 0.0440 0.3728 O 0 0 0 0 0 0 -1.7492 0.3340 -2.3220 S 0 0 0 0 0 0 -1.1365 0.3375 0.0429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 17 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 17 1 0 0 0 7 20 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 8 28 1 0 0 0 9 12 1 0 0 0 9 36 1 0 0 0 10 25 1 0 0 0 10 31 1 0 0 0 10 39 2 0 0 0 11 23 1 0 0 0 11 36 1 0 0 0 11 40 2 0 0 0 12 37 1 0 0 0 12 41 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 31 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 27 36 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 42 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 37 38 1 0 0 0 43 27 1 0 0 0 M END $$$$ Molecule-243-Chorpropamide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 30 30 0 0 0 0 0 0 0 0999 V2000 -3.4206 -0.0944 -1.1626 C 0 0 0 0 0 0 -2.9180 -0.1374 -2.0536 H 0 0 0 0 0 0 -3.6215 -0.6451 1.2023 C 0 0 0 0 0 0 -3.2668 -1.0930 2.0518 H 0 0 0 0 0 0 -4.8389 0.0583 1.2622 C 0 0 0 0 0 0 -5.3491 0.1098 2.1475 H 0 0 0 0 0 0 -4.6380 0.6088 -1.1019 C 0 0 0 0 0 0 -5.0015 1.0624 -1.9439 H 0 0 0 0 0 0 -2.9014 -0.7284 -0.0110 C 0 0 0 0 0 0 -5.3493 0.6879 0.1107 C 0 0 0 0 0 0 1.1330 -0.7867 0.2171 C 0 0 0 0 0 0 5.5961 1.0302 -0.5217 C 0 0 0 0 0 0 5.9650 0.0232 -0.7269 H 0 0 0 0 0 0 5.9902 1.7066 -1.2829 H 0 0 0 0 0 0 5.9649 1.3516 0.4542 H 0 0 0 0 0 0 4.0511 1.0544 -0.5468 C 0 0 0 0 0 0 3.7149 2.0815 -0.3796 H 0 0 0 0 0 0 3.7115 0.7435 -1.5388 H 0 0 0 0 0 0 3.4187 0.1278 0.5201 C 0 0 0 0 0 0 3.7726 -0.8962 0.3658 H 0 0 0 0 0 0 3.7383 0.4457 1.5154 H 0 0 0 0 0 0 1.9914 0.2211 0.4679 N 0 0 0 0 0 0 1.6015 1.0936 0.6275 H 0 0 0 0 0 0 -0.1661 -0.4638 0.2178 N 0 0 0 0 0 0 -0.4212 0.4503 0.3965 H 0 0 0 0 0 0 1.5201 -1.9560 -0.0056 O 0 0 0 0 0 0 -1.3284 -2.7227 1.0235 O 0 0 0 0 0 0 -1.1657 -2.2020 -1.5315 O 0 0 0 0 0 0 -1.3792 -1.5811 -0.0829 S 0 0 0 0 0 0 -6.8103 1.5383 0.1845 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 10 2 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 22 1 0 0 0 11 24 1 0 0 0 11 26 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 27 29 2 0 0 0 28 29 2 0 0 0 M END $$$$ Molecule-244-Clomethiazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 17 17 0 0 0 0 0 0 0 0999 V2000 -1.1670 0.4463 -0.0936 C 0 0 0 0 0 0 -0.2188 -0.5805 -0.2015 C 0 0 0 0 0 0 -2.3953 -1.3407 0.4291 C 0 0 0 0 0 0 -3.2404 -1.8446 0.7002 H 0 0 0 0 0 0 -0.9276 1.8829 -0.3240 C 0 0 0 0 0 0 -0.6115 2.0457 -1.3553 H 0 0 0 0 0 0 -1.8367 2.4609 -0.1466 H 0 0 0 0 0 0 -0.1516 2.2424 0.3533 H 0 0 0 0 0 0 1.2076 -0.4301 -0.5788 C 0 0 0 0 0 0 1.4350 -1.1488 -1.3702 H 0 0 0 0 0 0 1.3969 0.5662 -0.9832 H 0 0 0 0 0 0 2.1550 -0.6651 0.6218 C 0 0 0 0 0 0 1.9336 0.0458 1.4210 H 0 0 0 0 0 0 2.0368 -1.6785 1.0110 H 0 0 0 0 0 0 -2.3756 -0.0125 0.2626 N 0 0 0 0 0 0 -0.8885 -2.1442 0.1528 S 0 0 0 0 0 0 3.8381 -0.4558 0.1489 Cl 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 15 1 0 0 0 2 9 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 15 2 0 0 0 3 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 M END $$$$ Molecule-245-Clomipramine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 45 47 0 0 0 0 0 0 0 0999 V2000 2.2418 -2.9151 -1.6653 C 0 0 0 0 0 0 2.6814 -3.7959 -1.9428 H 0 0 0 0 0 0 1.0671 -2.4851 -2.3054 C 0 0 0 0 0 0 0.6555 -3.0493 -3.0524 H 0 0 0 0 0 0 2.8190 -2.1292 -0.6518 C 0 0 0 0 0 0 3.6837 -2.4499 -0.2093 H 0 0 0 0 0 0 2.8362 3.4198 -1.0802 C 0 0 0 0 0 0 3.8064 3.6945 -0.9008 H 0 0 0 0 0 0 0.4594 -1.2776 -1.9196 C 0 0 0 0 0 0 -0.3859 -0.9686 -2.4025 H 0 0 0 0 0 0 0.1750 2.7370 -1.6174 C 0 0 0 0 0 0 -0.7960 2.4941 -1.8270 H 0 0 0 0 0 0 2.0191 4.3048 -1.8028 C 0 0 0 0 0 0 2.4028 5.1947 -2.1305 H 0 0 0 0 0 0 2.2201 -0.9086 -0.2607 C 0 0 0 0 0 0 2.3435 2.1779 -0.6060 C 0 0 0 0 0 0 1.0106 -0.4982 -0.8783 C 0 0 0 0 0 0 0.9839 1.8349 -0.8855 C 0 0 0 0 0 0 0.6840 3.9653 -2.0729 C 0 0 0 0 0 0 2.8461 -0.0280 0.7610 C 0 0 0 0 0 0 3.7129 -0.5156 1.2169 H 0 0 0 0 0 0 2.1347 0.1597 1.5689 H 0 0 0 0 0 0 3.3164 1.3231 0.1530 C 0 0 0 0 0 0 3.7102 1.9184 0.9823 H 0 0 0 0 0 0 4.1551 1.1043 -0.5153 H 0 0 0 0 0 0 -2.0434 0.0904 -0.1139 C 0 0 0 0 0 0 -2.0946 0.3347 -1.1779 H 0 0 0 0 0 0 -2.8766 0.6222 0.3539 H 0 0 0 0 0 0 -0.7013 0.6472 0.4507 C 0 0 0 0 0 0 -0.9010 1.6636 0.8085 H 0 0 0 0 0 0 -0.4097 0.0831 1.3398 H 0 0 0 0 0 0 -2.2719 -1.4405 0.0846 C 0 0 0 0 0 0 -2.7320 -1.8049 -0.8394 H 0 0 0 0 0 0 -1.3189 -1.9662 0.1883 H 0 0 0 0 0 0 -3.6542 -3.2038 1.1745 C 0 0 0 0 0 0 -4.3803 -3.3969 1.9673 H 0 0 0 0 0 0 -4.1593 -3.3971 0.2259 H 0 0 0 0 0 0 -2.8249 -3.9082 1.2794 H 0 0 0 0 0 0 -2.6214 -1.4508 2.5789 C 0 0 0 0 0 0 -1.6792 -1.9729 2.7637 H 0 0 0 0 0 0 -2.4530 -0.3773 2.6641 H 0 0 0 0 0 0 -3.3284 -1.7196 3.3669 H 0 0 0 0 0 0 0.4154 0.6608 -0.4824 N 0 0 0 0 0 0 -3.1726 -1.7912 1.2337 N 0 0 0 0 0 0 -0.3042 5.0283 -2.9445 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 17 2 0 0 0 15 20 1 0 0 0 16 18 2 0 0 0 16 23 1 0 0 0 17 43 1 0 0 0 18 43 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 43 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 44 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 35 44 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 39 44 1 0 0 0 M END $$$$ Molecule-246-Clonidine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 23 24 0 0 0 0 0 0 0 0999 V2000 -3.8262 -0.0757 0.2768 C 0 0 0 0 0 0 -4.7885 0.0091 0.6135 H 0 0 0 0 0 0 -3.0116 1.0643 0.1822 C 0 0 0 0 0 0 -3.3980 1.9746 0.4458 H 0 0 0 0 0 0 -3.3218 -1.3307 -0.1001 C 0 0 0 0 0 0 -3.9286 -2.1522 -0.0368 H 0 0 0 0 0 0 -1.1538 -0.3152 -0.6307 C 0 0 0 0 0 0 -1.6845 0.9569 -0.2814 C 0 0 0 0 0 0 -1.9947 -1.4552 -0.5580 C 0 0 0 0 0 0 1.2664 -0.1274 -0.4634 C 0 0 0 0 0 0 3.5203 0.1481 -0.1818 C 0 0 0 0 0 0 4.0790 0.9459 -0.6772 H 0 0 0 0 0 0 4.1908 -0.6786 0.0651 H 0 0 0 0 0 0 2.7718 0.6674 1.0674 C 0 0 0 0 0 0 3.0527 0.1115 1.9651 H 0 0 0 0 0 0 2.9395 1.7360 1.2226 H 0 0 0 0 0 0 0.1177 -0.4917 -1.0655 N 0 0 0 0 0 0 2.4687 -0.3037 -1.0128 N 0 0 0 0 0 0 2.5992 -0.6991 -1.8880 H 0 0 0 0 0 0 1.4165 0.4257 0.7445 N 0 0 0 0 0 0 0.6749 0.6364 1.3314 H 0 0 0 0 0 0 -0.8038 2.3991 -0.4461 Cl 0 0 0 0 0 0 -1.4524 -3.0045 -0.9946 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 17 2 0 0 0 10 18 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 M END $$$$ Molecule-247-Clopenthixol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 52 55 0 0 0 0 0 0 0 0999 V2000 -2.1978 2.9757 -1.3268 C 0 0 0 0 0 0 -1.5631 3.3441 -2.0390 H 0 0 0 0 0 0 -3.0681 3.8434 -0.6467 C 0 0 0 0 0 0 -3.0603 4.8442 -0.8572 H 0 0 0 0 0 0 -2.2038 1.6007 -1.0317 C 0 0 0 0 0 0 -1.5795 0.9869 -1.5579 H 0 0 0 0 0 0 -4.6376 -2.1836 -0.1469 C 0 0 0 0 0 0 -3.9143 -2.6944 -0.6597 H 0 0 0 0 0 0 -3.9573 3.3333 0.3147 C 0 0 0 0 0 0 -4.5971 3.9733 0.7917 H 0 0 0 0 0 0 -6.6709 -0.7987 1.2120 C 0 0 0 0 0 0 -7.4204 -0.3045 1.7031 H 0 0 0 0 0 0 -6.9280 -2.0704 0.6721 C 0 0 0 0 0 0 -7.8574 -2.4847 0.7772 H 0 0 0 0 0 0 -3.0629 1.0735 -0.0364 C 0 0 0 0 0 0 -4.3562 -0.9077 0.4025 C 0 0 0 0 0 0 -3.9719 1.9543 0.6094 C 0 0 0 0 0 0 -5.3963 -0.2121 1.0764 C 0 0 0 0 0 0 -5.9130 -2.7648 -0.0104 C 0 0 0 0 0 0 -1.9159 -1.0672 0.5757 C 0 0 0 0 0 0 -2.0311 -2.0680 0.7618 H 0 0 0 0 0 0 -3.0782 -0.3058 0.2872 C 0 0 0 0 0 0 -0.5262 -0.5660 0.7270 C 0 0 0 0 0 0 -0.4977 0.5220 0.7300 H 0 0 0 0 0 0 -0.1584 -0.8897 1.7040 H 0 0 0 0 0 0 0.4239 -1.1275 -0.3651 C 0 0 0 0 0 0 0.3502 -2.2189 -0.3257 H 0 0 0 0 0 0 0.0844 -0.8135 -1.3560 H 0 0 0 0 0 0 2.1261 0.7460 -0.2633 C 0 0 0 0 0 0 1.8144 1.1961 0.6822 H 0 0 0 0 0 0 1.5343 1.2026 -1.0626 H 0 0 0 0 0 0 2.8249 -1.5464 -0.9553 C 0 0 0 0 0 0 2.7430 -1.2888 -2.0163 H 0 0 0 0 0 0 2.6122 -2.6149 -0.8564 H 0 0 0 0 0 0 3.6197 1.1150 -0.4929 C 0 0 0 0 0 0 3.8220 1.1899 -1.5662 H 0 0 0 0 0 0 3.8038 2.0987 -0.0512 H 0 0 0 0 0 0 4.2780 -1.2899 -0.4631 C 0 0 0 0 0 0 4.4987 -2.0154 0.3237 H 0 0 0 0 0 0 4.9599 -1.4827 -1.2971 H 0 0 0 0 0 0 5.9432 0.4910 0.2189 C 0 0 0 0 0 0 6.0020 1.5116 0.6080 H 0 0 0 0 0 0 6.4153 0.4873 -0.7679 H 0 0 0 0 0 0 6.7643 -0.3948 1.1832 C 0 0 0 0 0 0 6.2659 -0.4416 2.1542 H 0 0 0 0 0 0 6.8606 -1.4059 0.7837 H 0 0 0 0 0 0 1.8549 -0.7291 -0.1678 N 0 0 0 0 0 0 4.5067 0.0785 0.1122 N 0 0 0 0 0 0 8.0700 0.1500 1.3545 O 0 0 0 0 0 0 8.5251 -0.4542 1.9797 H 0 0 0 0 0 0 -5.1395 1.3716 1.7707 S 0 0 0 0 0 0 -6.2272 -4.2932 -0.6676 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 19 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 17 2 0 0 0 15 22 1 0 0 0 16 18 2 0 0 0 16 22 1 0 0 0 17 51 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 29 47 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 38 1 0 0 0 32 47 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 48 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 48 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 41 48 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 49 1 0 0 0 49 50 1 0 0 0 M END $$$$ Molecule-248-Diethylpropion Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 34 34 0 0 0 0 0 0 0 0999 V2000 4.5881 -0.3779 -0.6595 C 0 0 0 0 0 0 5.5093 -0.6425 -1.0160 H 0 0 0 0 0 0 4.3903 0.8893 -0.0893 C 0 0 0 0 0 0 5.1695 1.5494 -0.0302 H 0 0 0 0 0 0 3.5155 -1.2799 -0.7387 C 0 0 0 0 0 0 3.6570 -2.2035 -1.1552 H 0 0 0 0 0 0 2.2481 -0.9145 -0.2477 C 0 0 0 0 0 0 1.5010 -1.6031 -0.3337 H 0 0 0 0 0 0 3.1214 1.2500 0.4010 C 0 0 0 0 0 0 3.0202 2.1820 0.8116 H 0 0 0 0 0 0 2.0143 0.3591 0.3376 C 0 0 0 0 0 0 0.7430 0.7536 0.8417 C 0 0 0 0 0 0 -0.1166 -1.1210 2.2259 C 0 0 0 0 0 0 -1.0225 -1.6192 2.5736 H 0 0 0 0 0 0 0.6002 -1.8840 1.9214 H 0 0 0 0 0 0 0.2978 -0.5773 3.0789 H 0 0 0 0 0 0 -2.1180 1.3120 -1.1928 C 0 0 0 0 0 0 -1.6985 2.0162 -0.4742 H 0 0 0 0 0 0 -2.2686 1.8408 -2.1360 H 0 0 0 0 0 0 -3.0872 0.9761 -0.8295 H 0 0 0 0 0 0 -3.2490 -1.7467 0.3720 C 0 0 0 0 0 0 -3.8350 -1.1987 -0.3652 H 0 0 0 0 0 0 -3.7459 -2.7012 0.5561 H 0 0 0 0 0 0 -3.2283 -1.1820 1.3043 H 0 0 0 0 0 0 -0.4417 -0.1463 1.0528 C 0 0 0 0 0 0 -1.2731 0.4626 1.4250 H 0 0 0 0 0 0 -1.8177 -1.9984 -0.1537 C 0 0 0 0 0 0 -1.3443 -2.7544 0.4745 H 0 0 0 0 0 0 -1.8950 -2.4616 -1.1409 H 0 0 0 0 0 0 -1.1607 0.1162 -1.4147 C 0 0 0 0 0 0 -1.5350 -0.4587 -2.2660 H 0 0 0 0 0 0 -0.1961 0.5162 -1.7346 H 0 0 0 0 0 0 -0.9345 -0.7852 -0.2293 N 0 0 0 0 0 0 0.5657 1.9555 1.1638 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 30 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 27 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 M END $$$$ Molecule-249-Disopyramide Cerius2 10300711153D 1 1.00000 52 53 0 0 0 0 0 0 0 0999 V2000 7.2846 1.3974 -0.1456 C 0 0 0 0 0 0 6.0556 1.1805 0.5349 C 0 0 0 0 0 0 5.4452 2.2109 1.2733 C 0 0 0 0 0 0 6.0578 3.4710 1.3565 C 0 0 0 0 0 0 7.2793 3.6704 0.6966 C 0 0 0 0 0 0 7.8293 2.6487 -0.0040 N 0 0 0 0 0 0 8.0188 0.3172 -0.9364 C 0 0 0 0 0 0 8.5456 -0.7318 0.1323 C 0 0 0 0 0 0 9.1192 1.0036 -1.7601 C 0 0 0 0 0 0 7.0800 -0.4416 -1.8561 C 0 0 0 0 0 0 10.5137 0.8789 -1.5100 C 0 0 0 0 0 0 11.4768 1.5442 -2.2915 C 0 0 0 0 0 0 11.0732 2.3821 -3.3421 C 0 0 0 0 0 0 9.7060 2.5591 -3.6013 C 0 0 0 0 0 0 8.7517 1.8874 -2.8162 C 0 0 0 0 0 0 6.0356 -1.1610 -1.4040 N 0 6 0 0 0 0 7.2534 -0.5503 -3.0926 O 0 0 0 0 0 0 9.1866 -2.0545 -0.4083 C 0 0 0 0 0 0 9.7708 -2.9970 0.6242 N 0 0 0 0 0 0 11.2405 -2.8381 0.9615 C 0 0 0 0 0 0 8.8125 -3.4887 1.7038 C 0 0 0 0 0 0 11.5485 -1.6484 1.9103 C 0 0 0 0 0 0 12.1918 -2.8393 -0.2693 C 0 0 0 0 0 0 7.5089 -4.1058 1.1046 C 0 0 0 0 0 0 9.4028 -4.5308 2.7041 C 0 0 0 0 0 0 5.5930 0.2715 0.5065 H 0 0 0 0 0 0 4.5572 2.0398 1.7497 H 0 0 0 0 0 0 5.6240 4.2270 1.8893 H 0 0 0 0 0 0 7.7558 4.5722 0.7396 H 0 0 0 0 0 0 9.2410 -0.2393 0.8101 H 0 0 0 0 0 0 7.7025 -1.0389 0.7541 H 0 0 0 0 0 0 10.8611 0.3098 -0.7446 H 0 0 0 0 0 0 12.4722 1.4217 -2.0913 H 0 0 0 0 0 0 11.7709 2.8653 -3.9119 H 0 0 0 0 0 0 9.4036 3.1764 -4.3581 H 0 0 0 0 0 0 7.7625 2.0516 -3.0222 H 0 0 0 0 0 0 9.9180 -1.8099 -1.1710 H 0 0 0 0 0 0 8.4238 -2.6036 -0.9621 H 0 0 0 0 0 0 11.5518 -3.7395 1.4909 H 0 0 0 0 0 0 8.5151 -2.6297 2.3116 H 0 0 0 0 0 0 12.5614 -1.7374 2.3087 H 0 0 0 0 0 0 11.4760 -0.6983 1.3844 H 0 0 0 0 0 0 10.8537 -1.6356 2.7504 H 0 0 0 0 0 0 11.8975 -3.6259 -0.9670 H 0 0 0 0 0 0 12.1772 -1.8821 -0.7907 H 0 0 0 0 0 0 13.2208 -3.0293 0.0453 H 0 0 0 0 0 0 6.8727 -4.5333 1.8823 H 0 0 0 0 0 0 7.7595 -4.8906 0.3884 H 0 0 0 0 0 0 6.9076 -3.3502 0.5980 H 0 0 0 0 0 0 8.6411 -4.8865 3.4014 H 0 0 0 0 0 0 10.1922 -4.0845 3.3097 H 0 0 0 0 0 0 9.8069 -5.3892 2.1637 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 18 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 11 2 0 0 0 10 16 1 0 0 0 10 17 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 9 1 0 0 0 15 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 39 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 M CHG 1 16 -2 M END $$$$ Molecule-250-Domperidone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 56 60 0 0 0 0 0 0 0 0999 V2000 -5.7931 -3.1032 0.2773 C 0 0 0 0 0 0 -5.4192 -4.0502 0.1812 H 0 0 0 0 0 0 -6.9838 -2.8897 1.0089 C 0 0 0 0 0 0 -7.4652 -3.6826 1.4394 H 0 0 0 0 0 0 -5.1166 -2.0188 -0.3229 C 0 0 0 0 0 0 -4.2590 -2.1761 -0.8544 H 0 0 0 0 0 0 5.1455 -1.6580 0.9431 C 0 0 0 0 0 0 4.2549 -1.8816 1.3906 H 0 0 0 0 0 0 -7.5141 -1.5895 1.1481 C 0 0 0 0 0 0 -8.3753 -1.4247 1.6729 H 0 0 0 0 0 0 7.6257 -1.0290 -0.3056 C 0 0 0 0 0 0 8.5119 -0.7855 -0.7527 H 0 0 0 0 0 0 6.0560 -2.6818 0.6027 C 0 0 0 0 0 0 5.8154 -3.6542 0.8096 H 0 0 0 0 0 0 -6.8261 -0.5247 0.5440 C 0 0 0 0 0 0 6.7066 -0.0255 0.0401 C 0 0 0 0 0 0 -5.6486 -0.7220 -0.1764 C 0 0 0 0 0 0 5.4904 -0.3254 0.6505 C 0 0 0 0 0 0 7.2895 -2.3711 -0.0190 C 0 0 0 0 0 0 -6.1406 1.3890 -0.1951 C 0 0 0 0 0 0 5.6310 1.8219 0.3824 C 0 0 0 0 0 0 1.2399 1.6502 1.3357 C 0 0 0 0 0 0 1.4313 2.5035 1.9925 H 0 0 0 0 0 0 0.9928 0.7892 1.9640 H 0 0 0 0 0 0 2.2094 0.2229 -0.5334 C 0 0 0 0 0 0 2.0279 -0.7202 -0.0102 H 0 0 0 0 0 0 3.0718 0.0850 -1.1904 H 0 0 0 0 0 0 -2.7707 0.7269 -0.5468 C 0 0 0 0 0 0 -2.6629 -0.2596 -0.0899 H 0 0 0 0 0 0 -2.8869 1.4586 0.2546 H 0 0 0 0 0 0 2.5108 1.3430 0.5015 C 0 0 0 0 0 0 2.7913 2.2560 -0.0343 H 0 0 0 0 0 0 0.0274 1.9687 0.4252 C 0 0 0 0 0 0 -0.8344 2.1160 1.0783 H 0 0 0 0 0 0 0.2082 2.9101 -0.1039 H 0 0 0 0 0 0 0.9705 0.5665 -1.3979 C 0 0 0 0 0 0 1.2001 1.4204 -2.0439 H 0 0 0 0 0 0 0.7734 -0.2963 -2.0408 H 0 0 0 0 0 0 -4.0578 0.7583 -1.4131 C 0 0 0 0 0 0 -4.1375 1.7450 -1.8799 H 0 0 0 0 0 0 -3.9854 0.0285 -2.2244 H 0 0 0 0 0 0 -1.4854 1.0382 -1.3599 C 0 0 0 0 0 0 -1.4793 0.3501 -2.2111 H 0 0 0 0 0 0 -1.5381 2.0536 -1.7654 H 0 0 0 0 0 0 -7.1023 0.7815 0.5142 N 0 0 0 0 0 0 -7.8599 1.2200 0.9278 H 0 0 0 0 0 0 6.7651 1.3014 -0.1114 N 0 0 0 0 0 0 7.4925 1.8063 -0.5036 H 0 0 0 0 0 0 -5.2316 0.4823 -0.6283 N 0 0 0 0 0 0 -0.2321 0.8607 -0.5529 N 0 0 0 0 0 0 4.8319 0.8329 0.8469 N 0 0 0 0 0 0 3.6065 0.9723 1.4324 N 0 0 0 0 0 0 3.3484 0.0765 1.8525 H 0 0 0 0 0 0 -6.1195 2.6228 -0.3991 O 0 0 0 0 0 0 5.3845 3.0479 0.3972 O 0 0 0 0 0 0 8.3683 -3.6113 -0.4214 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 18 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 15 17 2 0 0 0 15 45 1 0 0 0 16 18 1 0 0 0 16 47 1 0 0 0 17 49 1 0 0 0 18 51 1 0 0 0 19 56 1 0 0 0 20 45 1 0 0 0 20 49 1 0 0 0 20 54 2 0 0 0 21 47 1 0 0 0 21 51 1 0 0 0 21 55 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 22 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 25 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 39 1 0 0 0 28 42 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 50 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 50 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 49 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 50 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 M END $$$$ Molecule-251-Dothiepin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 42 44 0 0 0 0 0 0 0 0999 V2000 -0.8308 3.4858 1.0466 C 0 0 0 0 0 0 -0.7015 4.1486 1.8146 H 0 0 0 0 0 0 -0.9800 3.9555 -0.2689 C 0 0 0 0 0 0 -0.9581 4.9603 -0.4574 H 0 0 0 0 0 0 -3.8200 -2.2780 1.8511 C 0 0 0 0 0 0 -4.0363 -2.7925 2.7083 H 0 0 0 0 0 0 -4.7399 -2.2570 0.7947 C 0 0 0 0 0 0 -5.6278 -2.7576 0.8796 H 0 0 0 0 0 0 -0.8580 2.1046 1.3061 C 0 0 0 0 0 0 -0.7451 1.7773 2.2697 H 0 0 0 0 0 0 -1.1635 3.0453 -1.3250 C 0 0 0 0 0 0 -1.2763 3.4099 -2.2742 H 0 0 0 0 0 0 -2.6032 -1.5882 1.7299 C 0 0 0 0 0 0 -1.9570 -1.6129 2.5245 H 0 0 0 0 0 0 -4.4406 -1.5459 -0.3784 C 0 0 0 0 0 0 -5.1361 -1.5494 -1.1301 H 0 0 0 0 0 0 -1.0344 1.1825 0.2489 C 0 0 0 0 0 0 -1.2008 1.6518 -1.0796 C 0 0 0 0 0 0 -2.2768 -0.8677 0.5509 C 0 0 0 0 0 0 -3.2197 -0.8448 -0.5241 C 0 0 0 0 0 0 0.1711 -0.9091 0.7459 C 0 0 0 0 0 0 0.1063 -1.9151 0.9315 H 0 0 0 0 0 0 -1.0331 -0.1978 0.5239 C 0 0 0 0 0 0 1.5469 -0.3471 0.7176 C 0 0 0 0 0 0 1.5455 0.7360 0.5873 H 0 0 0 0 0 0 2.0022 -0.5609 1.6857 H 0 0 0 0 0 0 2.4015 -0.9701 -0.4191 C 0 0 0 0 0 0 2.5295 -2.0428 -0.2409 H 0 0 0 0 0 0 1.8254 -0.8590 -1.3437 H 0 0 0 0 0 0 -1.4222 0.6893 -2.1872 C 0 0 0 0 0 0 -1.3544 1.1819 -3.1592 H 0 0 0 0 0 0 -0.6700 -0.1016 -2.1785 H 0 0 0 0 0 0 4.3501 -0.5876 -1.9247 C 0 0 0 0 0 0 5.2799 -0.0281 -2.0477 H 0 0 0 0 0 0 4.5628 -1.6527 -2.0475 H 0 0 0 0 0 0 3.6789 -0.2702 -2.7254 H 0 0 0 0 0 0 4.7011 -0.5708 0.5223 C 0 0 0 0 0 0 4.9156 -1.6382 0.6175 H 0 0 0 0 0 0 5.6413 -0.0417 0.3516 H 0 0 0 0 0 0 4.3056 -0.2070 1.4703 H 0 0 0 0 0 0 3.7390 -0.3102 -0.5906 N 0 0 0 0 0 0 -3.0761 -0.0305 -2.0775 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 41 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 42 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 41 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 37 41 1 0 0 0 M END $$$$ Molecule-252-Fludrocortisone_acetate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 61 64 0 0 0 0 0 0 0 0999 V2000 -4.8442 -0.4665 -1.8814 C 0 0 0 0 0 0 -5.2046 -0.2917 -2.8236 H 0 0 0 0 0 0 -3.8148 0.3469 -1.3563 C 0 0 0 0 0 0 -5.3802 -1.5431 -1.1654 C 0 0 0 0 0 0 3.3400 -0.0549 1.5401 C 0 0 0 0 0 0 6.4757 -1.3170 0.0464 C 0 0 0 0 0 0 6.8338 -2.6742 0.4934 C 0 0 0 0 0 0 7.7603 -3.0091 0.0230 H 0 0 0 0 0 0 6.9706 -2.6786 1.5749 H 0 0 0 0 0 0 6.0369 -3.3690 0.2275 H 0 0 0 0 0 0 -4.4284 1.0688 0.9510 C 0 0 0 0 0 0 -4.4452 2.1239 0.6706 H 0 0 0 0 0 0 -5.4440 0.6931 0.8161 H 0 0 0 0 0 0 -4.1899 1.0030 2.0136 H 0 0 0 0 0 0 1.2440 2.5824 1.2579 C 0 0 0 0 0 0 0.2574 3.0311 1.3555 H 0 0 0 0 0 0 1.7064 2.5640 2.2460 H 0 0 0 0 0 0 1.8278 3.2530 0.6253 H 0 0 0 0 0 0 -3.1184 1.2819 -2.2724 C 0 0 0 0 0 0 -3.2596 2.3054 -1.9181 H 0 0 0 0 0 0 -3.5112 1.2482 -3.2934 H 0 0 0 0 0 0 -4.8321 -1.9622 0.1378 C 0 0 0 0 0 0 -4.6707 -3.0436 0.1219 H 0 0 0 0 0 0 -5.5832 -1.7534 0.9039 H 0 0 0 0 0 0 1.4880 0.4165 -1.7416 C 0 0 0 0 0 0 2.0694 1.1472 -2.3142 H 0 0 0 0 0 0 1.0064 -0.2556 -2.4563 H 0 0 0 0 0 0 -1.6118 0.9196 -2.3106 C 0 0 0 0 0 0 -1.4827 0.0707 -2.9898 H 0 0 0 0 0 0 -1.1004 1.7659 -2.7766 H 0 0 0 0 0 0 -3.4869 -1.2637 0.5007 C 0 0 0 0 0 0 -3.3788 -1.4054 1.5759 H 0 0 0 0 0 0 -2.6776 -1.8166 0.0157 H 0 0 0 0 0 0 0.3135 0.2222 1.6035 C 0 0 0 0 0 0 0.3991 -0.8162 1.2715 H 0 0 0 0 0 0 0.7129 0.2485 2.6195 H 0 0 0 0 0 0 2.4244 -0.3744 -0.8212 C 0 0 0 0 0 0 1.9485 -1.3143 -0.5258 H 0 0 0 0 0 0 3.3591 -0.6062 -1.3399 H 0 0 0 0 0 0 0.4959 1.1487 -0.7911 C 0 0 0 0 0 0 0.4430 2.1897 -1.1292 H 0 0 0 0 0 0 -0.9655 0.5520 -0.9165 C 0 0 0 0 0 0 -3.3816 0.2648 0.0983 C 0 0 0 0 0 0 1.1662 1.1360 0.6448 C 0 0 0 0 0 0 -1.9047 0.8932 0.3028 C 0 0 0 0 0 0 2.6308 0.5612 0.3984 C 0 0 0 0 0 0 -1.2033 0.5667 1.6893 C 0 0 0 0 0 0 -1.6484 -0.3034 2.1564 H 0 0 0 0 0 0 4.3551 -1.0879 1.3865 C 0 0 0 0 0 0 4.8237 -1.3179 2.3486 H 0 0 0 0 0 0 3.8830 -2.0003 1.0174 H 0 0 0 0 0 0 -1.9950 2.2768 0.2541 F 0 0 0 0 0 0 -1.3847 1.5916 2.6749 O 0 0 0 0 0 0 -2.3376 1.8152 2.6541 H 0 0 0 0 0 0 3.5292 1.5858 -0.0655 O 0 0 0 0 0 0 4.3853 1.1236 -0.1822 H 0 0 0 0 0 0 -6.3449 -2.1800 -1.6476 O 0 0 0 0 0 0 3.1788 0.3887 2.6703 O 0 0 0 0 0 0 7.2086 -0.7187 -0.7712 O 0 0 0 0 0 0 5.3694 -0.6482 0.4684 O 0 0 0 0 0 0 -0.8641 -0.5381 -0.8984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 3 19 1 0 0 0 3 43 1 0 0 0 4 22 1 0 0 0 4 57 2 0 0 0 5 46 1 0 0 0 5 49 1 0 0 0 5 58 2 0 0 0 6 7 1 0 0 0 6 59 2 0 0 0 6 60 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 37 1 0 0 0 25 40 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 42 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 43 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 44 1 0 0 0 34 47 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 46 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 44 1 0 0 0 42 45 1 0 0 0 43 45 1 0 0 0 44 46 1 0 0 0 45 47 1 0 0 0 45 52 1 0 0 0 46 55 1 0 0 0 47 48 1 0 0 0 47 53 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 60 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 61 42 1 0 0 0 M END $$$$ Molecule-253-Flumazenil Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 36 38 0 0 0 0 0 0 0 0999 V2000 -4.4157 0.2607 -0.0452 C 0 0 0 0 0 0 -4.9681 1.1203 -0.1181 H 0 0 0 0 0 0 -4.3848 -2.1414 0.2981 C 0 0 0 0 0 0 -4.8794 -3.0210 0.4669 H 0 0 0 0 0 0 -2.9855 -2.1307 0.1883 C 0 0 0 0 0 0 -2.4891 -3.0183 0.2958 H 0 0 0 0 0 0 -3.0004 0.2976 -0.1647 C 0 0 0 0 0 0 -5.1018 -0.9433 0.1811 C 0 0 0 0 0 0 -2.2701 -0.9286 -0.0491 C 0 0 0 0 0 0 1.2710 -0.5245 0.0124 C 0 0 0 0 0 0 -0.0218 -0.0880 0.3428 C 0 0 0 0 0 0 -0.1753 -1.9481 -0.7511 C 0 0 0 0 0 0 -0.5475 -2.7715 -1.2314 H 0 0 0 0 0 0 -2.3770 1.5510 -0.4112 C 0 0 0 0 0 0 2.5254 0.0605 0.2595 C 0 0 0 0 0 0 5.9629 -1.1976 -0.5653 C 0 0 0 0 0 0 5.7556 -1.3400 -1.6276 H 0 0 0 0 0 0 6.9961 -0.8658 -0.4483 H 0 0 0 0 0 0 5.8369 -2.1509 -0.0487 H 0 0 0 0 0 0 -0.4575 1.1292 1.0655 C 0 0 0 0 0 0 -1.1052 0.8382 1.8973 H 0 0 0 0 0 0 0.3854 1.6453 1.5243 H 0 0 0 0 0 0 5.0038 -0.1486 0.0235 C 0 0 0 0 0 0 5.2269 -0.0071 1.0845 H 0 0 0 0 0 0 5.1408 0.8027 -0.4977 H 0 0 0 0 0 0 -0.5855 3.2519 -0.1866 C 0 0 0 0 0 0 -1.1494 3.8398 -0.9130 H 0 0 0 0 0 0 -0.4938 3.8575 0.7179 H 0 0 0 0 0 0 0.4122 3.0971 -0.6043 H 0 0 0 0 0 0 -6.4020 -0.9490 0.2861 F 0 0 0 0 0 0 1.1330 -1.6815 -0.6569 N 0 0 0 0 0 0 -0.9055 -0.9867 -0.1473 N 0 0 0 0 0 0 -1.1856 1.9711 0.1394 N 0 0 0 0 0 0 -2.9857 2.3187 -1.1974 O 0 0 0 0 0 0 2.6380 1.1751 0.8202 O 0 0 0 0 0 0 3.6516 -0.5970 -0.1342 O 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 8 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 3 8 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 9 2 0 0 0 7 14 1 0 0 0 8 30 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 10 31 1 0 0 0 11 20 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 31 2 0 0 0 12 32 1 0 0 0 14 33 1 0 0 0 14 34 2 0 0 0 15 35 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 33 1 0 0 0 M END $$$$ Molecule-254-Flurbiprofen Cerius2 10300711153D 1 1.00000 31 32 0 0 0 0 0 0 0 0999 V2000 -1.8483 -5.9708 -1.4194 C 0 0 0 0 0 0 -2.5623 -7.1138 -1.0189 C 0 0 0 0 0 0 -1.9010 -8.1498 -0.3365 C 0 0 0 0 0 0 -0.5264 -8.0427 -0.0539 C 0 0 0 0 0 0 0.2092 -6.8996 -0.4528 C 0 0 0 0 0 0 -0.4730 -5.8646 -1.1390 C 0 0 0 0 0 0 1.5892 -6.7905 -0.1661 C 0 0 0 0 0 0 2.5166 -7.7906 -0.5516 C 0 0 0 0 0 0 3.8841 -7.6598 -0.2402 C 0 0 0 0 0 0 4.3780 -6.5318 0.4607 C 0 0 0 0 0 0 3.4447 -5.5334 0.8318 C 0 0 0 0 0 0 2.0780 -5.6588 0.5267 C 0 0 0 0 0 0 5.8240 -6.3396 0.8191 C 0 0 0 0 0 0 2.1440 -8.8526 -1.2190 F 0 0 0 0 0 0 6.7424 -7.5933 0.7437 C 0 0 0 0 0 0 6.4014 -5.2425 0.0037 C 0 0 0 0 0 0 6.4876 -5.3339 -1.3431 O 0 0 0 0 0 0 6.8245 -4.1964 0.5438 O 0 0 0 0 0 0 -2.3288 -5.2171 -1.9162 H 0 0 0 0 0 0 -3.5613 -7.1914 -1.2237 H 0 0 0 0 0 0 -2.4200 -8.9810 -0.0439 H 0 0 0 0 0 0 -0.0677 -8.8051 0.4522 H 0 0 0 0 0 0 0.0276 -5.0264 -1.4468 H 0 0 0 0 0 0 4.5157 -8.4033 -0.5414 H 0 0 0 0 0 0 3.7566 -4.6982 1.3358 H 0 0 0 0 0 0 1.4395 -4.9155 0.8248 H 0 0 0 0 0 0 5.8499 -6.0371 1.8722 H 0 0 0 0 0 0 7.7340 -7.3594 1.1390 H 0 0 0 0 0 0 6.3243 -8.4035 1.3451 H 0 0 0 0 0 0 6.8601 -7.9424 -0.2845 H 0 0 0 0 0 0 6.1636 -6.1323 -1.8072 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 1 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 7 1 0 0 0 12 26 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 31 17 1 0 0 0 M END $$$$ Molecule-255-Galantamine Cerius2 10300711153D 1 1.00000 42 45 0 0 0 0 0 0 0 0999 V2000 4.1589 -4.9515 -1.2729 C 0 0 0 0 0 0 6.0774 -6.4922 0.2030 C 0 0 0 0 0 0 6.4100 -5.2102 -0.3157 C 0 0 0 0 0 0 5.4713 -4.4911 -1.0605 C 0 0 0 0 0 0 7.6836 -4.4497 -0.2151 C 0 0 0 0 0 0 8.0080 -4.1283 1.1925 C 0 0 0 0 0 0 8.4019 -2.9178 1.6222 C 0 0 0 0 0 0 8.5301 -1.7846 0.7282 C 0 0 0 0 0 0 7.3760 -1.7957 -0.3008 C 0 0 0 0 0 0 7.3312 -3.1519 -1.0629 C 0 0 0 0 0 0 3.3076 -4.1784 -2.0058 O 0 0 0 0 0 0 1.9411 -4.4280 -2.3515 C 0 0 0 0 0 0 7.0315 -7.4025 0.9058 C 0 0 0 0 0 0 8.4940 -7.0727 0.8615 N 0 0 0 0 0 0 9.3288 -8.0366 1.6358 C 0 0 0 0 0 0 5.9972 -3.3434 -1.5266 O 0 0 0 0 0 0 8.8594 -5.2589 -0.8799 C 0 0 0 0 0 0 9.0205 -6.7626 -0.5036 C 0 0 0 0 0 0 3.8032 -6.1931 -0.7040 C 0 0 0 0 0 0 4.7470 -6.9483 0.0194 C 0 0 0 0 0 0 7.9459 -4.8400 1.8815 H 0 0 0 0 0 0 8.6278 -2.7975 2.5841 H 0 0 0 0 0 0 6.4307 -1.6361 0.2288 H 0 0 0 0 0 0 7.5007 -0.9740 -1.0110 H 0 0 0 0 0 0 1.5719 -3.5940 -2.9487 H 0 0 0 0 0 0 1.8588 -5.3442 -2.9387 H 0 0 0 0 0 0 1.3306 -4.5126 -1.4510 H 0 0 0 0 0 0 6.7125 -7.4421 1.9512 H 0 0 0 0 0 0 6.9093 -8.4069 0.4859 H 0 0 0 0 0 0 9.3440 -9.0163 1.1521 H 0 0 0 0 0 0 8.9441 -8.1513 2.6513 H 0 0 0 0 0 0 10.3535 -7.6687 1.7183 H 0 0 0 0 0 0 9.7981 -4.7421 -0.6544 H 0 0 0 0 0 0 8.7533 -5.2313 -1.9689 H 0 0 0 0 0 0 10.0854 -7.0034 -0.5870 H 0 0 0 0 0 0 8.5141 -7.3859 -1.2486 H 0 0 0 0 0 0 2.8573 -6.5603 -0.8194 H 0 0 0 0 0 0 4.4542 -7.8504 0.4046 H 0 0 0 0 0 0 7.9759 -3.0589 -1.9426 H 0 0 0 0 0 0 8.4941 -0.5701 1.4758 O 0 0 0 0 0 0 9.4939 -1.8451 0.2133 H 0 0 0 0 0 0 8.5955 0.1474 0.8149 H 0 0 0 0 0 0 1 11 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 1 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 17 1 6 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 16 1 1 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 18 1 6 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 2 1 0 0 0 20 38 1 0 0 0 40 8 1 0 0 0 40 42 1 0 0 0 41 8 1 0 0 0 M END $$$$ Molecule-256-Glymidine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 36 37 0 0 0 0 0 0 0 0999 V2000 -7.2919 0.9294 -0.0615 C 0 0 0 0 0 0 -8.2132 1.3519 -0.1959 H 0 0 0 0 0 0 -6.7132 0.1619 -1.0882 C 0 0 0 0 0 0 -7.2154 0.0268 -1.9690 H 0 0 0 0 0 0 -6.6022 1.1160 1.1499 C 0 0 0 0 0 0 -7.0237 1.6744 1.8961 H 0 0 0 0 0 0 -5.3336 0.5360 1.3355 C 0 0 0 0 0 0 -4.8463 0.6850 2.2234 H 0 0 0 0 0 0 -5.4448 -0.4190 -0.9048 C 0 0 0 0 0 0 -5.0392 -0.9723 -1.6646 H 0 0 0 0 0 0 2.0557 -0.4144 0.0469 C 0 0 0 0 0 0 -4.7443 -0.2381 0.3098 C 0 0 0 0 0 0 1.4639 0.7752 -0.4311 C 0 0 0 0 0 0 2.0387 1.5394 -0.7856 H 0 0 0 0 0 0 1.1818 -1.4122 0.5159 C 0 0 0 0 0 0 1.5526 -2.2940 0.8736 H 0 0 0 0 0 0 -0.7031 -0.0588 0.0324 C 0 0 0 0 0 0 4.4637 0.2020 -0.3358 C 0 0 0 0 0 0 4.4367 1.1318 0.2376 H 0 0 0 0 0 0 4.3554 0.4341 -1.3981 H 0 0 0 0 0 0 5.8139 -0.4990 -0.1039 C 0 0 0 0 0 0 5.9093 -0.7329 0.9606 H 0 0 0 0 0 0 5.8279 -1.4312 -0.6765 H 0 0 0 0 0 0 8.1953 -0.1674 -0.3637 C 0 0 0 0 0 0 8.9171 0.5708 -0.7145 H 0 0 0 0 0 0 8.4055 -0.3783 0.6873 H 0 0 0 0 0 0 8.3240 -1.0780 -0.9532 H 0 0 0 0 0 0 -2.0233 0.1694 0.0007 N 0 0 0 0 0 0 -2.3385 1.0154 -0.3445 H 0 0 0 0 0 0 0.1143 0.9193 -0.4254 N 0 0 0 0 0 0 -0.1599 -1.2129 0.4977 N 0 0 0 0 0 0 -3.0165 -2.2758 -0.3238 O 0 0 0 0 0 0 -2.8975 -1.2554 2.0688 O 0 0 0 0 0 0 3.3958 -0.6579 0.0841 O 0 0 0 0 0 0 6.8751 0.3778 -0.5306 O 0 0 0 0 0 0 -3.1624 -0.9423 0.5315 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 11 13 1 0 0 0 11 15 2 0 0 0 11 34 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 30 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 17 28 1 0 0 0 17 30 1 0 0 0 17 31 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 35 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 32 36 2 0 0 0 33 36 2 0 0 0 M END $$$$ Molecule-257-Hexobarbital Cerius2 10300711153D 1 1.00000 33 34 0 0 0 0 0 0 0 0999 V2000 1.2651 -0.9240 -1.1408 C 0 0 0 0 0 0 1.5944 -2.3613 -0.8245 C 0 0 0 0 0 0 2.7700 -2.4271 0.1001 C 0 0 0 0 0 0 3.3927 -1.3267 0.5563 N 0 0 0 0 0 0 3.0075 -0.0847 0.2149 C 0 0 0 0 0 0 1.9547 0.1466 -0.6262 N 0 0 0 0 0 0 0.4238 -2.9993 -0.1346 C 0 0 0 0 0 0 -0.1475 -4.1488 -0.5735 C 0 0 0 0 0 0 -1.2872 -4.8215 0.0386 C 0 0 0 0 0 0 -2.0439 -3.9877 1.1023 C 0 0 0 0 0 0 -1.0369 -3.2100 1.9733 C 0 0 0 0 0 0 -0.1358 -2.3316 1.0662 C 0 0 0 0 0 0 0.2965 -0.7222 -1.9168 O 0 0 0 0 0 0 3.6897 0.8293 0.7295 O 0 0 0 0 0 0 3.2300 -3.5217 0.4981 O 0 0 0 0 0 0 1.5570 1.4965 -0.9809 C 0 0 0 0 0 0 0.2204 -4.6122 -1.3678 H 0 0 0 0 0 0 -1.9968 -5.1040 -0.7440 H 0 0 0 0 0 0 -0.9211 -5.7420 0.5018 H 0 0 0 0 0 0 -2.6501 -4.6458 1.7304 H 0 0 0 0 0 0 -2.7161 -3.2809 0.6058 H 0 0 0 0 0 0 -0.4180 -3.9153 2.5366 H 0 0 0 0 0 0 -1.5728 -2.5810 2.6893 H 0 0 0 0 0 0 -0.7261 -1.4732 0.7335 H 0 0 0 0 0 0 2.1673 2.2758 -0.5194 H 0 0 0 0 0 0 1.6255 1.6317 -2.0630 H 0 0 0 0 0 0 0.5233 1.6717 -0.6728 H 0 0 0 0 0 0 2.0760 -3.0020 -2.1782 C 0 0 0 0 0 0 0.6645 -1.9457 1.7020 H 0 0 0 0 0 0 2.4160 -4.0311 -2.0355 H 0 0 0 0 0 0 1.2691 -3.0136 -2.9154 H 0 0 0 0 0 0 2.9103 -2.4387 -2.6074 H 0 0 0 0 0 0 4.1469 -1.4318 1.1545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 13 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 15 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 14 2 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 12 29 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 28 2 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 32 1 0 0 0 33 4 1 0 0 0 M END $$$$ Molecule-258-Ketoprofen Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 34 0 0 0 0 0 0 0 0999 V2000 3.7615 2.2363 -0.4945 C 0 0 0 0 0 0 4.2378 3.1254 -0.6632 H 0 0 0 0 0 0 4.1401 1.4298 0.5922 C 0 0 0 0 0 0 4.8930 1.7327 1.2141 H 0 0 0 0 0 0 2.7289 1.8176 -1.3505 C 0 0 0 0 0 0 2.4561 2.4015 -2.1447 H 0 0 0 0 0 0 -1.4537 -3.1375 -0.6778 C 0 0 0 0 0 0 -1.7781 -4.0461 -1.0177 H 0 0 0 0 0 0 2.0731 0.5947 -1.1170 C 0 0 0 0 0 0 1.3339 0.3095 -1.7651 H 0 0 0 0 0 0 3.4831 0.2075 0.8261 C 0 0 0 0 0 0 3.7768 -0.3591 1.6267 H 0 0 0 0 0 0 -0.0842 -2.9227 -0.4502 C 0 0 0 0 0 0 0.5684 -3.6897 -0.6353 H 0 0 0 0 0 0 -2.3776 -2.1058 -0.4429 C 0 0 0 0 0 0 -3.3686 -2.2862 -0.6215 H 0 0 0 0 0 0 -0.5652 -0.6519 0.2637 C 0 0 0 0 0 0 -0.2488 0.2530 0.6230 H 0 0 0 0 0 0 2.4307 -0.2286 -0.0181 C 0 0 0 0 0 0 0.3876 -1.6714 0.0135 C 0 0 0 0 0 0 -1.9501 -0.8444 0.0332 C 0 0 0 0 0 0 1.7699 -1.4557 0.2291 C 0 0 0 0 0 0 -2.6297 1.4413 -0.5577 C 0 0 0 0 0 0 -3.0404 0.5781 1.8029 C 0 0 0 0 0 0 -3.8202 1.3230 1.9774 H 0 0 0 0 0 0 -3.3017 -0.3224 2.3635 H 0 0 0 0 0 0 -2.0982 0.9689 2.1929 H 0 0 0 0 0 0 -2.9358 0.2563 0.2848 C 0 0 0 0 0 0 -3.9372 -0.0653 -0.0179 H 0 0 0 0 0 0 -2.3050 2.6445 -0.0368 O 0 0 0 0 0 0 -2.1140 3.3879 -0.6449 H 0 0 0 0 0 0 2.4529 -2.4133 0.6689 O 0 0 0 0 0 0 -2.6623 1.3613 -1.8060 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 21 2 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 17 21 1 0 0 0 19 22 1 0 0 0 20 22 1 0 0 0 21 28 1 0 0 0 22 32 2 0 0 0 23 28 1 0 0 0 23 30 1 0 0 0 23 33 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M END $$$$ Molecule-259-Ketorolac Cerius2 10300711153D 1 1.00000 32 34 0 0 0 0 0 0 0 0999 V2000 -2.3391 -4.3160 0.1159 O 0 0 0 0 0 0 -1.4527 -3.3217 -0.0992 C 0 0 0 0 0 0 -0.2614 -3.5514 0.2088 O 0 0 0 0 0 0 -1.9188 -2.0415 -0.6804 C 0 0 0 0 0 0 -2.9083 -1.2578 0.2406 C 0 0 0 0 0 0 -2.2948 0.1463 0.5124 C 0 0 0 0 0 0 -1.0890 0.1133 -0.2253 N 0 0 0 0 0 0 -0.0741 0.9834 -0.4398 C 0 0 0 0 0 0 0.8136 0.3149 -1.2980 C 0 0 0 0 0 0 0.3109 -0.9549 -1.5647 C 0 0 0 0 0 0 -0.8805 -1.0294 -0.8602 C 0 0 0 0 0 0 0.0537 2.2937 0.0703 C 0 0 0 0 0 0 -0.9797 2.8661 0.4929 O 0 0 0 0 0 0 1.2706 3.0091 0.1290 C 0 0 0 0 0 0 1.3102 4.3852 -0.2095 C 0 0 0 0 0 0 2.5151 5.1105 -0.1512 C 0 0 0 0 0 0 3.7012 4.4732 0.2521 C 0 0 0 0 0 0 3.6805 3.1123 0.6027 C 0 0 0 0 0 0 2.4750 2.3884 0.5471 C 0 0 0 0 0 0 -2.0192 -5.1570 0.5011 H 0 0 0 0 0 0 -3.8754 -1.1505 -0.2592 H 0 0 0 0 0 0 -3.0805 -1.7716 1.1915 H 0 0 0 0 0 0 -2.9490 0.9432 0.1478 H 0 0 0 0 0 0 -2.0880 0.2950 1.5759 H 0 0 0 0 0 0 1.6843 0.6895 -1.6789 H 0 0 0 0 0 0 0.7290 -1.6775 -2.1527 H 0 0 0 0 0 0 0.4603 4.8723 -0.5079 H 0 0 0 0 0 0 2.5285 6.1019 -0.4024 H 0 0 0 0 0 0 4.5772 4.9997 0.2929 H 0 0 0 0 0 0 4.5422 2.6497 0.9022 H 0 0 0 0 0 0 2.4853 1.4036 0.8259 H 0 0 0 0 0 0 -2.3768 -2.2447 -1.6514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 4 1 0 0 0 11 7 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 14 1 0 0 0 19 31 1 0 0 0 32 4 1 0 0 0 M END $$$$ Molecule-260-Levamisole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 26 28 0 0 0 0 0 0 0 0999 V2000 0.6673 2.2977 5.2069 C 0 0 0 0 0 0 0.8348 2.7787 6.0936 H 0 0 0 0 0 0 -0.6014 2.3541 4.6044 C 0 0 0 0 0 0 -1.3573 2.8764 5.0535 H 0 0 0 0 0 0 1.7050 1.5782 4.5891 C 0 0 0 0 0 0 2.6280 1.5362 5.0276 H 0 0 0 0 0 0 -0.8311 1.6911 3.3846 C 0 0 0 0 0 0 -1.7624 1.7424 2.9640 H 0 0 0 0 0 0 1.4744 0.9159 3.3687 C 0 0 0 0 0 0 2.2456 0.3993 2.9388 H 0 0 0 0 0 0 0.2030 0.9619 2.7458 C 0 0 0 0 0 0 -2.0484 -0.3664 0.6388 C 0 0 0 0 0 0 -0.0399 0.2586 1.4495 C 0 0 0 0 0 0 0.8387 -0.3238 1.1541 H 0 0 0 0 0 0 -0.4405 1.1989 0.2687 C 0 0 0 0 0 0 -0.5427 2.2459 0.5672 H 0 0 0 0 0 0 0.2700 1.1245 -0.5589 H 0 0 0 0 0 0 -2.6073 1.0627 -1.1145 C 0 0 0 0 0 0 -2.0991 1.1888 -2.0742 H 0 0 0 0 0 0 -3.0825 2.0051 -0.8290 H 0 0 0 0 0 0 -3.6476 -0.0843 -1.1893 C 0 0 0 0 0 0 -4.6568 0.3107 -1.3199 H 0 0 0 0 0 0 -3.4172 -0.7346 -2.0364 H 0 0 0 0 0 0 -1.1261 -0.6579 1.5593 N 0 0 0 0 0 0 -1.6968 0.6664 -0.1087 N 0 0 0 0 0 0 -3.5758 -1.0916 0.3159 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 12 24 2 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 26 1 0 0 0 M END $$$$ Molecule-261-Lorazepam Cerius2 10300711153D 1 1.00000 31 33 0 0 0 0 0 0 0 0999 V2000 6.0198 -1.6344 -1.4311 C 0 0 0 0 0 0 5.8351 -2.7560 -0.6031 C 0 0 0 0 0 0 6.8250 -3.7693 -0.4909 C 0 0 0 0 0 0 8.2105 -2.4791 -2.0565 C 0 0 0 0 0 0 8.0473 -3.6003 -1.2128 C 0 0 0 0 0 0 9.1080 -4.4494 -1.1949 N 0 0 0 0 0 0 6.5509 -4.9161 0.3030 C 0 0 0 0 0 0 9.5167 -5.2357 -0.1762 C 0 0 0 0 0 0 7.4941 -5.5779 1.0157 N 0 0 0 0 0 0 8.8695 -5.2614 1.1539 C 0 0 0 0 0 0 5.2593 -5.4830 0.3699 C 0 0 0 0 0 0 4.5495 -5.6253 1.5941 C 0 0 0 0 0 0 3.2658 -6.2099 1.5999 C 0 0 0 0 0 0 2.6749 -6.6462 0.4017 C 0 0 0 0 0 0 3.3640 -6.5013 -0.8132 C 0 0 0 0 0 0 4.6463 -5.9248 -0.8288 C 0 0 0 0 0 0 7.2080 -1.5026 -2.1659 C 0 0 0 0 0 0 4.8149 -0.4506 -1.5482 Cl 0 0 0 0 0 0 5.1660 -5.0863 3.0827 Cl 0 0 0 0 0 0 10.5168 -5.9545 -0.3981 O 0 0 0 0 0 0 4.9598 -2.8271 -0.0766 H 0 0 0 0 0 0 9.0718 -2.3570 -2.5969 H 0 0 0 0 0 0 2.7501 -6.3183 2.4768 H 0 0 0 0 0 0 1.7431 -7.0674 0.4138 H 0 0 0 0 0 0 2.9333 -6.8172 -1.6856 H 0 0 0 0 0 0 5.1314 -5.8360 -1.7266 H 0 0 0 0 0 0 7.3510 -0.6962 -2.7788 H 0 0 0 0 0 0 9.0015 -4.0096 1.8308 O 0 0 0 0 0 0 9.3271 -6.0349 1.7751 H 0 0 0 0 0 0 9.6664 -4.4727 -1.9876 H 0 0 0 0 0 0 9.9669 -3.8615 1.9214 H 0 0 0 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 5 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 7 11 1 0 0 0 8 10 1 0 0 0 8 20 2 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 11 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 28 10 1 0 0 0 29 10 1 0 0 0 30 6 1 0 0 0 31 28 1 0 0 0 M END $$$$ Molecule-262-Methimazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4625 -1.1093 -0.0364 C 0 0 0 0 0 0 -2.4005 -1.5131 -0.0609 H 0 0 0 0 0 0 -1.1442 0.2403 -0.0250 C 0 0 0 0 0 0 -1.8194 1.0084 -0.0400 H 0 0 0 0 0 0 0.7052 -0.9014 0.0184 C 0 0 0 0 0 0 0.9023 1.6009 0.0297 C 0 0 0 0 0 0 1.9844 1.4659 0.0564 H 0 0 0 0 0 0 0.6554 2.1792 -0.8630 H 0 0 0 0 0 0 0.6110 2.1746 0.9120 H 0 0 0 0 0 0 -0.3068 -1.7811 -0.0091 N 0 0 0 0 0 0 -0.2121 -2.7459 -0.0092 H 0 0 0 0 0 0 0.1982 0.3536 0.0089 N 0 0 0 0 0 0 2.3712 -1.3861 0.0589 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 5 10 1 0 0 0 5 12 1 0 0 0 5 13 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 12 1 0 0 0 10 11 1 0 0 0 M END $$$$ Molecule-263-Metronidazole Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 21 21 0 0 0 0 0 0 0 0999 V2000 2.4076 -0.8171 0.0135 C 0 0 0 0 0 0 3.4167 -0.8071 0.1760 H 0 0 0 0 0 0 1.5986 0.3019 -0.1759 C 0 0 0 0 0 0 0.4012 -1.5322 -0.2758 C 0 0 0 0 0 0 -0.7060 -2.4984 -0.3989 C 0 0 0 0 0 0 -1.1525 -2.4234 -1.3909 H 0 0 0 0 0 0 -0.3468 -3.5192 -0.2567 H 0 0 0 0 0 0 -1.4638 -2.2877 0.3566 H 0 0 0 0 0 0 -0.8654 0.5969 -0.5793 C 0 0 0 0 0 0 -1.6561 -0.0200 -1.0128 H 0 0 0 0 0 0 -0.6757 1.3886 -1.3080 H 0 0 0 0 0 0 -1.4168 1.2102 0.7280 C 0 0 0 0 0 0 -1.6177 0.4178 1.4525 H 0 0 0 0 0 0 -0.6947 1.9051 1.1601 H 0 0 0 0 0 0 2.0686 1.5815 -0.1715 N 0 3 0 0 0 0 1.6644 -1.9243 -0.0499 N 0 0 0 0 0 0 0.3348 -0.1777 -0.3544 N 0 0 0 0 0 0 -2.6294 1.9102 0.4616 O 0 0 0 0 0 0 -2.9128 2.2819 1.3248 H 0 0 0 0 0 0 3.2300 1.8236 0.0311 O 0 5 0 0 0 0 1.3683 2.5377 -0.3666 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 16 1 0 0 0 3 15 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 9 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 15 20 1 0 0 0 15 21 2 0 0 0 18 19 1 0 0 0 M CHG 2 15 1 20 -1 M END $$$$ Molecule-264-Nicardipine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 67 69 0 0 0 0 0 0 0 0999 V2000 8.0718 -1.0142 -1.4173 C 0 0 0 0 0 0 8.8827 -1.6310 -1.5062 H 0 0 0 0 0 0 8.2539 0.3752 -1.2991 C 0 0 0 0 0 0 9.1982 0.7681 -1.3025 H 0 0 0 0 0 0 6.7735 -1.5545 -1.4131 C 0 0 0 0 0 0 6.6401 -2.5647 -1.4990 H 0 0 0 0 0 0 7.1380 1.2246 -1.1764 C 0 0 0 0 0 0 7.2918 2.2322 -1.0906 H 0 0 0 0 0 0 5.6579 -0.7052 -1.2909 C 0 0 0 0 0 0 4.7201 -1.1147 -1.2892 H 0 0 0 0 0 0 -3.8951 3.3061 0.7347 C 0 0 0 0 0 0 -4.1528 4.2681 0.9782 H 0 0 0 0 0 0 5.8251 0.6949 -1.1701 C 0 0 0 0 0 0 -4.8014 2.5192 -0.0024 C 0 0 0 0 0 0 -4.4334 1.1876 -0.3524 C 0 0 0 0 0 0 -3.1491 0.6639 0.0143 C 0 0 0 0 0 0 -2.2952 1.4761 0.8326 C 0 0 0 0 0 0 -2.6525 2.8096 1.1761 C 0 0 0 0 0 0 -1.4613 -0.5896 -1.3309 C 0 0 0 0 0 0 -1.4476 0.0737 -2.1107 H 0 0 0 0 0 0 -2.5913 -1.6967 0.5995 C 0 0 0 0 0 0 -3.3957 -1.8360 1.2172 H 0 0 0 0 0 0 -0.3384 -1.4029 -1.0818 C 0 0 0 0 0 0 -1.4213 -2.4602 0.7832 C 0 0 0 0 0 0 -5.3711 0.3935 -1.0437 C 0 0 0 0 0 0 -1.0556 1.0062 1.2932 C 0 0 0 0 0 0 -6.1213 3.1170 -0.3671 C 0 0 0 0 0 0 -6.2621 4.1224 0.0357 H 0 0 0 0 0 0 -6.2109 3.1844 -1.4523 H 0 0 0 0 0 0 -6.9299 2.4937 0.0193 H 0 0 0 0 0 0 0.8822 -1.3427 -1.9108 C 0 0 0 0 0 0 0.8127 -0.5815 -2.6902 H 0 0 0 0 0 0 1.7443 -1.1140 -1.2833 H 0 0 0 0 0 0 1.0435 -2.3105 -2.3879 H 0 0 0 0 0 0 -1.2897 -3.4554 1.8650 C 0 0 0 0 0 0 -0.4544 -3.1793 2.5105 H 0 0 0 0 0 0 -2.1911 -3.5180 2.4776 H 0 0 0 0 0 0 -1.0957 -4.4396 1.4350 H 0 0 0 0 0 0 -2.6890 -0.6932 -0.4936 C 0 0 0 0 0 0 -3.4044 -1.1339 -1.1868 H 0 0 0 0 0 0 4.6325 1.5763 -1.0427 C 0 0 0 0 0 0 4.9163 2.6335 -1.0219 H 0 0 0 0 0 0 4.0526 1.4270 -1.9580 H 0 0 0 0 0 0 2.4030 1.7983 0.0781 C 0 0 0 0 0 0 2.0025 1.6173 -0.9237 H 0 0 0 0 0 0 2.3988 2.8808 0.2390 H 0 0 0 0 0 0 1.4135 1.1285 1.0599 C 0 0 0 0 0 0 1.5459 0.0442 1.0280 H 0 0 0 0 0 0 1.5941 1.4776 2.0788 H 0 0 0 0 0 0 4.4905 1.5891 1.4523 C 0 0 0 0 0 0 5.4836 1.1390 1.4939 H 0 0 0 0 0 0 4.5961 2.6700 1.5729 H 0 0 0 0 0 0 3.9377 1.1945 2.3047 H 0 0 0 0 0 0 -6.7959 -1.6488 -1.0032 C 0 0 0 0 0 0 -6.9866 -2.4449 -0.2828 H 0 0 0 0 0 0 -7.7377 -1.1439 -1.2274 H 0 0 0 0 0 0 -6.3966 -2.0915 -1.9180 H 0 0 0 0 0 0 -1.8626 3.6425 1.9166 N 0 3 0 0 0 0 -0.3651 -2.2850 -0.0511 N 0 0 0 0 0 0 0.4255 -2.8263 0.1011 H 0 0 0 0 0 0 3.8003 1.2551 0.1663 N 0 0 0 0 0 0 -1.7030 4.7943 1.6095 O 0 5 0 0 0 0 -5.7345 0.7083 -2.2012 O 0 0 0 0 0 0 -1.0099 0.2365 2.2803 O 0 0 0 0 0 0 -1.3184 3.2785 2.9243 O 0 0 0 0 0 0 -5.8550 -0.7266 -0.4411 O 0 0 0 0 0 0 0.0707 1.4616 0.6868 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 18 2 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 23 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 24 2 0 0 0 21 39 1 0 0 0 23 31 1 0 0 0 23 59 1 0 0 0 24 35 1 0 0 0 24 59 1 0 0 0 25 63 2 0 0 0 25 66 1 0 0 0 26 64 2 0 0 0 26 67 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 61 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 44 61 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 67 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 50 61 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 1 0 0 0 54 66 1 0 0 0 58 62 1 0 0 0 58 65 2 0 0 0 59 60 1 0 0 0 M CHG 2 58 1 62 -1 M END $$$$ Molecule-265-Nitrazepam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 32 34 0 0 0 0 0 0 0 0999 V2000 2.0777 -3.8152 0.3936 C 0 0 0 0 0 0 2.3773 -4.7740 0.5858 H 0 0 0 0 0 0 2.3992 -3.2099 -0.8333 C 0 0 0 0 0 0 2.9338 -3.7289 -1.5339 H 0 0 0 0 0 0 1.3456 -3.1002 1.3568 C 0 0 0 0 0 0 1.1144 -3.5391 2.2512 H 0 0 0 0 0 0 1.9844 -1.8915 -1.0985 C 0 0 0 0 0 0 2.2264 -1.4758 -2.0022 H 0 0 0 0 0 0 0.9341 -1.7807 1.0925 C 0 0 0 0 0 0 0.4132 -1.2788 1.8167 H 0 0 0 0 0 0 -1.5910 -0.2249 -0.2264 C 0 0 0 0 0 0 -1.4423 -1.1541 -0.6312 H 0 0 0 0 0 0 -3.0885 1.4243 0.7101 C 0 0 0 0 0 0 -4.0155 1.7319 1.0164 H 0 0 0 0 0 0 -2.0140 2.3168 0.8451 C 0 0 0 0 0 0 -2.1950 3.2452 1.2389 H 0 0 0 0 0 0 1.2404 -1.1540 -0.1426 C 0 0 0 0 0 0 -0.4770 0.6452 -0.0738 C 0 0 0 0 0 0 -2.9071 0.1339 0.1600 C 0 0 0 0 0 0 -0.7134 1.9571 0.4368 C 0 0 0 0 0 0 0.8232 0.1730 -0.4089 C 0 0 0 0 0 0 1.3221 3.1479 -0.1537 C 0 0 0 0 0 0 1.6573 2.3371 -1.3384 C 0 0 0 0 0 0 0.8826 2.4642 -2.0972 H 0 0 0 0 0 0 2.6098 2.6578 -1.7645 H 0 0 0 0 0 0 -3.9595 -0.7288 0.0141 N 0 3 0 0 0 0 0.2200 2.9325 0.5965 N 0 0 0 0 0 0 0.0670 3.5791 1.3036 H 0 0 0 0 0 0 1.7637 0.9674 -0.9792 N 0 0 0 0 0 0 -3.8327 -1.8405 -0.4293 O 0 5 0 0 0 0 2.0565 4.1042 0.1828 O 0 0 0 0 0 0 -5.0857 -0.4350 0.3207 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 17 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 21 1 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 29 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 31 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 26 30 1 0 0 0 26 32 2 0 0 0 27 28 1 0 0 0 M CHG 2 26 1 30 -1 M END $$$$ Molecule-266-Nitrofurantoin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 23 24 0 0 0 0 0 0 0 0999 V2000 1.9801 1.2750 -0.0075 C 0 0 0 0 0 0 1.3983 2.1155 -0.0120 H 0 0 0 0 0 0 3.3656 1.2397 -0.0071 C 0 0 0 0 0 0 3.9836 2.0533 -0.0113 H 0 0 0 0 0 0 1.5370 -0.0447 -0.0008 C 0 0 0 0 0 0 3.7585 -0.0993 -0.0001 C 0 0 0 0 0 0 0.2150 -0.5034 0.0014 C 0 0 0 0 0 0 0.0535 -1.5117 0.0066 H 0 0 0 0 0 0 -4.1529 -0.7751 0.0021 C 0 0 0 0 0 0 -3.0389 1.0856 -0.0074 C 0 0 0 0 0 0 -2.7446 -1.1737 0.0044 C 0 0 0 0 0 0 -2.5046 -1.7398 0.9070 H 0 0 0 0 0 0 -2.5044 -1.7491 -0.8922 H 0 0 0 0 0 0 5.0377 -0.5610 0.0025 N 0 3 0 0 0 0 -4.2610 0.5538 -0.0048 N 0 0 0 0 0 0 -5.0905 1.0519 -0.0075 H 0 0 0 0 0 0 -0.8270 0.3577 -0.0032 N 0 0 0 0 0 0 -2.1091 0.1078 -0.0021 N 0 0 0 0 0 0 5.9817 0.1867 -0.0013 O 0 5 0 0 0 0 2.6233 -0.8563 0.0036 O 0 0 0 0 0 0 -5.1277 -1.5572 0.0060 O 0 0 0 0 0 0 -2.8171 2.3165 -0.0137 O 0 0 0 0 0 0 5.2754 -1.7395 0.0086 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 6 2 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 6 14 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 17 2 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 9 21 2 0 0 0 10 15 1 0 0 0 10 18 1 0 0 0 10 22 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 14 19 1 0 0 0 14 23 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 M CHG 2 14 1 19 -1 M END $$$$ Molecule-267-Nizatidine Cerius2 10300711153D 1 1.00000 42 42 0 0 0 0 0 0 0 0999 V2000 -9.7869 -0.7999 -1.6882 C 0 0 0 0 0 0 -8.3963 -0.4785 -1.6717 N 0 0 0 0 0 0 -7.3431 -1.3330 -1.6369 C 0 0 0 0 0 0 -6.1841 -0.6297 -1.6388 N 0 0 0 0 0 0 -4.8687 -1.0631 -1.2870 C 0 0 0 0 0 0 -4.1507 0.0238 -0.4600 C 0 0 0 0 0 0 -2.5135 -0.5701 0.0302 S 0 0 0 0 0 0 -1.9774 0.8677 0.9940 C 0 0 0 0 0 0 -0.6645 0.6711 1.6435 C 0 0 0 0 0 0 -0.0270 1.6452 2.4062 C 0 0 0 0 0 0 1.4972 1.1475 3.0527 S 0 0 0 0 0 0 1.2169 -0.3764 2.2652 C 0 0 0 0 0 0 2.1755 -1.4981 2.3166 C 0 0 0 0 0 0 2.7803 -1.8114 0.9810 N 0 0 0 0 0 0 3.6650 -0.7324 0.4469 C 0 0 0 0 0 0 3.4453 -3.1468 0.9490 C 0 0 0 0 0 0 0.0616 -0.4554 1.5842 N 0 0 0 0 0 0 -7.5080 -2.7374 -1.5749 C 0 0 0 0 0 0 -6.6252 -3.7017 -1.9265 N 0 3 0 0 0 0 -5.6107 -3.5100 -2.5382 O 0 0 0 0 0 0 -6.8888 -4.8517 -1.6961 O 0 5 0 0 0 0 -10.3616 0.1221 -1.7848 H 0 0 0 0 0 0 -10.0247 -1.4448 -2.5368 H 0 0 0 0 0 0 -10.0792 -1.2911 -0.7582 H 0 0 0 0 0 0 -8.1803 0.4681 -1.6882 H 0 0 0 0 0 0 -6.2666 0.3138 -1.8504 H 0 0 0 0 0 0 -4.8981 -1.9760 -0.6865 H 0 0 0 0 0 0 -4.3026 -1.2493 -2.2035 H 0 0 0 0 0 0 -4.0437 0.9338 -1.0550 H 0 0 0 0 0 0 -4.7362 0.2480 0.4348 H 0 0 0 0 0 0 -1.9160 1.7294 0.3265 H 0 0 0 0 0 0 -2.7186 1.0720 1.7689 H 0 0 0 0 0 0 -0.4153 2.5744 2.5757 H 0 0 0 0 0 0 2.9620 -1.2884 3.0473 H 0 0 0 0 0 0 1.6134 -2.3600 2.6860 H 0 0 0 0 0 0 4.0205 -0.9887 -0.5534 H 0 0 0 0 0 0 3.1177 0.2074 0.3589 H 0 0 0 0 0 0 4.5302 -0.5736 1.0953 H 0 0 0 0 0 0 3.7922 -3.3783 -0.0604 H 0 0 0 0 0 0 4.2999 -3.1798 1.6296 H 0 0 0 0 0 0 2.7406 -3.9309 1.2337 H 0 0 0 0 0 0 -8.4184 -3.0755 -1.2612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 18 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 9 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END $$$$ Molecule-268-Pefloxacin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0999 V2000 -1.7572 -2.2244 1.0504 C 0 0 0 0 0 0 -2.2635 -3.0173 1.4540 H 0 0 0 0 0 0 -0.3150 -0.0942 -0.0279 C 0 0 0 0 0 0 0.2540 0.6588 -0.4111 H 0 0 0 0 0 0 -2.4503 -1.1906 0.3697 C 0 0 0 0 0 0 -0.3623 -2.1933 1.1935 C 0 0 0 0 0 0 -1.7285 -0.0912 -0.1888 C 0 0 0 0 0 0 0.3723 -1.1192 0.6539 C 0 0 0 0 0 0 -4.5579 -0.1998 -0.4395 C 0 0 0 0 0 0 -3.7817 0.8562 -0.9645 C 0 0 0 0 0 0 -4.2755 1.6156 -1.4465 H 0 0 0 0 0 0 -3.8594 -1.2298 0.2322 C 0 0 0 0 0 0 -5.9656 -0.1883 -0.5991 C 0 0 0 0 0 0 -1.4072 3.1521 -0.4031 C 0 0 0 0 0 0 -2.3197 3.5132 0.0751 H 0 0 0 0 0 0 -0.7445 2.7556 0.3663 H 0 0 0 0 0 0 -0.9105 3.9951 -0.8872 H 0 0 0 0 0 0 -1.7545 2.0726 -1.4547 C 0 0 0 0 0 0 -2.3772 2.5590 -2.2139 H 0 0 0 0 0 0 -0.8572 1.7741 -2.0011 H 0 0 0 0 0 0 3.8563 0.0698 1.4681 C 0 0 0 0 0 0 4.1654 1.0036 1.9467 H 0 0 0 0 0 0 4.4179 -0.7487 1.9291 H 0 0 0 0 0 0 3.6829 -1.1238 -0.7366 C 0 0 0 0 0 0 4.5257 -1.7988 -0.9165 H 0 0 0 0 0 0 3.3048 -0.7983 -1.7089 H 0 0 0 0 0 0 2.3339 -0.1339 1.7045 C 0 0 0 0 0 0 2.1747 -0.4943 2.7245 H 0 0 0 0 0 0 1.8556 0.8467 1.6186 H 0 0 0 0 0 0 2.5646 -1.9327 -0.0181 C 0 0 0 0 0 0 2.0008 -2.5062 -0.7617 H 0 0 0 0 0 0 3.0279 -2.6545 0.6612 H 0 0 0 0 0 0 5.4821 0.5869 -0.3676 C 0 0 0 0 0 0 6.2499 -0.1000 -0.0036 H 0 0 0 0 0 0 5.5729 0.6744 -1.4523 H 0 0 0 0 0 0 5.6629 1.5753 0.0591 H 0 0 0 0 0 0 0.2288 -3.1685 1.8341 F 0 0 0 0 0 0 -2.4134 0.9143 -0.8540 N 0 0 0 0 0 0 1.7277 -1.0587 0.7681 N 0 0 0 0 0 0 4.1225 0.1078 0.0004 N 0 0 0 0 0 0 -6.6117 0.8033 -1.2534 O 0 0 0 0 0 0 -7.5880 0.7621 -1.3350 H 0 0 0 0 0 0 -4.4904 -2.1996 0.7193 O 0 0 0 0 0 0 -6.7245 -1.0788 -0.1564 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 6 8 2 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 12 43 2 0 0 0 13 41 1 0 0 0 13 44 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 21 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 24 40 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 39 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 39 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 40 1 0 0 0 41 42 1 0 0 0 M END $$$$ Molecule-269-Pentazocine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 48 50 0 0 0 0 0 0 0 0999 V2000 -3.1252 -2.1574 -1.1916 C 0 0 0 0 0 0 -2.9730 -2.7273 -2.0284 H 0 0 0 0 0 0 -3.5692 -0.6458 1.1187 C 0 0 0 0 0 0 -3.7530 -0.1479 1.9873 H 0 0 0 0 0 0 -4.2060 -2.4688 -0.3542 C 0 0 0 0 0 0 -4.8291 -3.2457 -0.5861 H 0 0 0 0 0 0 -2.2548 -1.0852 -0.8826 C 0 0 0 0 0 0 -2.4908 -0.2704 0.2701 C 0 0 0 0 0 0 -4.4223 -1.7191 0.8089 C 0 0 0 0 0 0 3.3610 -0.7451 -0.2785 C 0 0 0 0 0 0 3.0549 -1.6920 -0.2778 H 0 0 0 0 0 0 4.6863 -0.5010 -0.1544 C 0 0 0 0 0 0 5.2261 0.8590 -0.1580 C 0 0 0 0 0 0 6.3167 0.8742 -0.0891 H 0 0 0 0 0 0 4.9503 1.3736 -1.0805 H 0 0 0 0 0 0 4.8359 1.4193 0.6938 H 0 0 0 0 0 0 5.6333 -1.6062 -0.0037 C 0 0 0 0 0 0 6.3526 -1.5880 -0.8251 H 0 0 0 0 0 0 6.1747 -1.4999 0.9386 H 0 0 0 0 0 0 5.1576 -2.5902 -0.0024 H 0 0 0 0 0 0 -0.0058 2.7227 -0.6356 C 0 0 0 0 0 0 0.5514 2.8749 -1.5619 H 0 0 0 0 0 0 -0.6363 3.6024 -0.4976 H 0 0 0 0 0 0 0.7040 2.6798 0.1874 H 0 0 0 0 0 0 -2.3467 2.0924 1.2773 C 0 0 0 0 0 0 -2.7574 1.8153 2.2478 H 0 0 0 0 0 0 -1.6929 2.9419 1.4733 H 0 0 0 0 0 0 -3.1651 2.4282 0.6365 H 0 0 0 0 0 0 -1.0998 -0.8602 -1.7987 C 0 0 0 0 0 0 -0.5525 -1.7978 -1.9345 H 0 0 0 0 0 0 -1.5079 -0.5771 -2.7742 H 0 0 0 0 0 0 -0.4694 0.3755 1.5900 C 0 0 0 0 0 0 0.1631 1.2004 1.9253 H 0 0 0 0 0 0 -0.9363 -0.0433 2.4867 H 0 0 0 0 0 0 -0.8793 1.4303 -0.7246 C 0 0 0 0 0 0 -1.6758 1.6977 -1.4310 H 0 0 0 0 0 0 -1.5706 0.9037 0.6019 C 0 0 0 0 0 0 -0.0887 0.2337 -1.3437 C 0 0 0 0 0 0 0.4046 0.5668 -2.2634 H 0 0 0 0 0 0 2.3232 0.2657 -0.4407 C 0 0 0 0 0 0 2.4151 1.0171 0.3468 H 0 0 0 0 0 0 2.5065 0.7607 -1.3974 H 0 0 0 0 0 0 0.4457 -0.7099 0.9577 C 0 0 0 0 0 0 1.2704 -0.9188 1.6453 H 0 0 0 0 0 0 -0.1102 -1.6456 0.8691 H 0 0 0 0 0 0 0.9472 -0.3333 -0.4046 N 0 0 0 0 0 0 -5.4515 -2.0390 1.6266 O 0 0 0 0 0 0 -5.6164 -1.5254 2.4449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 7 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 37 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 10 40 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 35 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 37 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 38 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 37 1 0 0 0 32 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 46 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 46 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 47 48 1 0 0 0 M END $$$$ Molecule-270-Pentoxifylline Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 38 39 0 0 0 0 0 0 0 0999 V2000 -2.4714 0.9772 0.2944 C 0 0 0 0 0 0 -3.2197 0.0496 -0.4157 C 0 0 0 0 0 0 -4.3079 1.9110 -0.3484 C 0 0 0 0 0 0 -5.0504 2.5984 -0.5019 H 0 0 0 0 0 0 4.3616 -0.0421 -1.0997 C 0 0 0 0 0 0 -1.2261 0.5719 0.8053 C 0 0 0 0 0 0 -1.5740 -1.5961 -0.1209 C 0 0 0 0 0 0 4.9512 1.0342 -0.3284 C 0 0 0 0 0 0 4.3026 1.2970 0.5078 H 0 0 0 0 0 0 5.9236 0.7249 0.0581 H 0 0 0 0 0 0 5.0951 1.9285 -0.9395 H 0 0 0 0 0 0 4.1290 -1.3662 -0.5372 C 0 0 0 0 0 0 5.0658 -1.7278 -0.1052 H 0 0 0 0 0 0 3.8610 -2.0674 -1.3340 H 0 0 0 0 0 0 3.0206 -1.4248 0.5514 C 0 0 0 0 0 0 3.3040 -0.7933 1.3977 H 0 0 0 0 0 0 2.9661 -2.4539 0.9180 H 0 0 0 0 0 0 1.6144 -1.0068 0.0389 C 0 0 0 0 0 0 1.6474 0.0335 -0.2959 H 0 0 0 0 0 0 1.3501 -1.6292 -0.8202 H 0 0 0 0 0 0 0.5094 -1.1402 1.1206 C 0 0 0 0 0 0 0.4651 -2.1754 1.4734 H 0 0 0 0 0 0 0.8035 -0.5541 1.9970 H 0 0 0 0 0 0 -2.7759 3.3673 0.9524 C 0 0 0 0 0 0 -2.6325 3.2114 2.0236 H 0 0 0 0 0 0 -1.8409 3.7264 0.5177 H 0 0 0 0 0 0 -3.5325 4.1443 0.8205 H 0 0 0 0 0 0 -3.6529 -2.1128 -1.3951 C 0 0 0 0 0 0 -3.2431 -3.1165 -1.5221 H 0 0 0 0 0 0 -4.6189 -2.2183 -0.8950 H 0 0 0 0 0 0 -3.8201 -1.7021 -2.3939 H 0 0 0 0 0 0 -4.3570 0.6483 -0.8064 N 0 0 0 0 0 0 -3.1626 2.1377 0.3289 N 0 0 0 0 0 0 -2.7970 -1.2274 -0.6353 N 0 0 0 0 0 0 -0.7859 -0.7176 0.6005 N 0 0 0 0 0 0 4.0678 0.1636 -2.2701 O 0 0 0 0 0 0 -0.5411 1.4150 1.4325 O 0 0 0 0 0 0 -1.1643 -2.7663 -0.3191 O 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 33 1 0 0 0 2 32 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 2 0 0 0 3 33 1 0 0 0 5 8 1 0 0 0 5 12 1 0 0 0 5 36 2 0 0 0 6 35 1 0 0 0 6 37 2 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 38 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 34 1 0 0 0 M END $$$$ Molecule-271-Perindopril Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 58 59 0 0 0 0 0 0 0 0999 V2000 -1.6476 -1.0514 -0.5633 C 0 0 0 0 0 0 -2.8642 1.2061 -2.3453 C 0 0 0 0 0 0 1.9802 -0.0979 1.1723 C 0 0 0 0 0 0 4.7200 -1.7290 -2.1472 C 0 0 0 0 0 0 4.2294 -1.9362 -3.1004 H 0 0 0 0 0 0 5.2711 -0.7899 -2.2273 H 0 0 0 0 0 0 5.4302 -2.5321 -1.9409 H 0 0 0 0 0 0 -1.0756 -3.1476 0.6781 C 0 0 0 0 0 0 -0.3733 -3.5914 1.3874 H 0 0 0 0 0 0 -2.0741 -3.1803 1.1201 H 0 0 0 0 0 0 -1.0745 -3.7517 -0.2322 H 0 0 0 0 0 0 3.6615 -2.2383 3.7490 C 0 0 0 0 0 0 2.8693 -2.9888 3.7768 H 0 0 0 0 0 0 4.4499 -2.5800 3.0759 H 0 0 0 0 0 0 4.0769 -2.1251 4.7519 H 0 0 0 0 0 0 3.6781 -1.6478 -1.0089 C 0 0 0 0 0 0 3.1649 -2.6104 -0.9412 H 0 0 0 0 0 0 4.2132 -1.4808 -0.0714 H 0 0 0 0 0 0 -3.6931 1.9908 3.3179 C 0 0 0 0 0 0 -3.8399 1.0380 3.8353 H 0 0 0 0 0 0 -3.9598 2.7878 4.0175 H 0 0 0 0 0 0 -2.1951 2.1308 2.9104 C 0 0 0 0 0 0 -1.9144 3.1877 2.9335 H 0 0 0 0 0 0 -1.5857 1.6204 3.6617 H 0 0 0 0 0 0 -4.6394 2.0351 2.0913 C 0 0 0 0 0 0 -5.6737 1.9152 2.4256 H 0 0 0 0 0 0 -4.5566 3.0312 1.6485 H 0 0 0 0 0 0 -4.4805 1.3462 -0.4292 C 0 0 0 0 0 0 -5.5131 1.1932 -0.7561 H 0 0 0 0 0 0 -4.2344 2.4059 -0.5537 H 0 0 0 0 0 0 2.6376 -0.5123 -1.2288 C 0 0 0 0 0 0 3.1632 0.4475 -1.2444 H 0 0 0 0 0 0 2.1851 -0.6460 -2.2161 H 0 0 0 0 0 0 -1.8533 1.5612 1.4998 C 0 0 0 0 0 0 -1.9120 2.3678 0.7631 H 0 0 0 0 0 0 -0.8247 1.2035 1.4983 H 0 0 0 0 0 0 -4.2938 0.9216 1.0432 C 0 0 0 0 0 0 -4.9450 0.0593 1.2331 H 0 0 0 0 0 0 -0.6670 -1.6856 0.3735 C 0 0 0 0 0 0 -0.6389 -1.1696 1.3328 H 0 0 0 0 0 0 1.4823 -0.4336 -0.1865 C 0 0 0 0 0 0 0.8262 0.3766 -0.5238 H 0 0 0 0 0 0 -3.4927 0.4553 -1.2246 C 0 0 0 0 0 0 -4.0557 -0.3785 -1.6585 H 0 0 0 0 0 0 -2.8234 0.4182 1.0791 C 0 0 0 0 0 0 -2.7657 -0.3876 1.8197 H 0 0 0 0 0 0 3.0965 -0.8940 3.2585 C 0 0 0 0 0 0 3.8942 -0.1466 3.2455 H 0 0 0 0 0 0 2.3088 -0.5606 3.9394 H 0 0 0 0 0 0 0.7107 -1.7082 -0.1919 N 0 0 0 0 0 0 0.6238 -2.0146 -1.1649 H 0 0 0 0 0 0 -2.5786 -0.0917 -0.2437 N 0 0 0 0 0 0 -1.5530 1.5313 -2.3647 O 0 0 0 0 0 0 -1.2041 2.0309 -3.1309 H 0 0 0 0 0 0 -1.6145 -1.4831 -1.7424 O 0 0 0 0 0 0 -3.5561 1.5835 -3.3172 O 0 0 0 0 0 0 1.8561 1.0700 1.6115 O 0 0 0 0 0 0 2.5649 -1.0589 1.9384 O 0 0 0 0 0 0 1 39 1 0 0 0 1 52 1 0 0 0 1 55 2 0 0 0 2 43 1 0 0 0 2 53 1 0 0 0 2 56 2 0 0 0 3 41 1 0 0 0 3 57 2 0 0 0 3 58 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 4 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 8 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 34 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 37 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 37 1 0 0 0 28 43 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 41 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 45 1 0 0 0 37 38 1 0 0 0 37 45 1 0 0 0 39 40 1 0 0 0 39 50 1 0 0 0 41 42 1 0 0 0 41 50 1 0 0 0 43 44 1 0 0 0 43 52 1 0 0 0 45 46 1 0 0 0 45 52 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 58 1 0 0 0 50 51 1 0 0 0 53 54 1 0 0 0 M END $$$$ Molecule-272-Phenylpropanolamine Cerius2 10300711153D 1 1.00000 24 24 0 0 0 0 0 0 0 0999 V2000 -0.6953 -3.7827 -1.0241 C 0 0 0 0 0 0 0.6307 -4.2199 -0.8467 C 0 0 0 0 0 0 1.4615 -3.6440 0.1468 C 0 0 0 0 0 0 0.9167 -2.6217 0.9625 C 0 0 0 0 0 0 -0.4085 -2.1824 0.7857 C 0 0 0 0 0 0 -1.2148 -2.7625 -0.2087 C 0 0 0 0 0 0 2.8722 -4.1065 0.3264 C 0 0 0 0 0 0 3.0868 -4.4441 1.6996 O 0 0 0 0 0 0 3.9583 -3.0944 -0.1603 C 0 0 0 0 0 0 3.9588 -1.8497 0.6256 N 0 0 0 0 0 0 3.8439 -2.7428 -1.6648 C 0 0 0 0 0 0 -1.2818 -4.2066 -1.7468 H 0 0 0 0 0 0 0.9860 -4.9620 -1.4544 H 0 0 0 0 0 0 1.4819 -2.1919 1.6981 H 0 0 0 0 0 0 -0.7859 -1.4420 1.3818 H 0 0 0 0 0 0 -2.1779 -2.4438 -0.3377 H 0 0 0 0 0 0 4.6827 -2.1124 -1.9672 H 0 0 0 0 0 0 2.9165 -2.2031 -1.8665 H 0 0 0 0 0 0 3.8620 -3.6510 -2.2704 H 0 0 0 0 0 0 3.9982 -4.8030 1.7447 H 0 0 0 0 0 0 3.0260 -5.0356 -0.2320 H 0 0 0 0 0 0 4.0980 -2.1120 1.6044 H 0 0 0 0 0 0 4.7796 -1.3096 0.3426 H 0 0 0 0 0 0 4.9354 -3.5631 -0.0087 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 1 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 17 1 0 0 0 11 18 1 0 0 0 11 19 1 0 0 0 21 7 1 0 0 0 24 9 1 0 0 0 M END $$$$ Molecule-273-Practolol Cerius2 10300711153D 1 1.00000 41 41 0 0 0 0 0 0 0 0999 V2000 -8.3079 -0.3570 0.4141 C 0 0 0 0 0 0 -6.9788 -0.2829 -0.3762 C 0 0 0 0 0 0 -7.2393 -0.1640 -1.9007 C 0 0 0 0 0 0 -6.2101 0.8734 0.1503 N 0 0 0 0 0 0 -4.7563 0.9036 -0.1366 C 0 0 0 0 0 0 -4.1097 2.1538 0.5141 C 0 0 0 0 0 0 -4.6759 3.3325 -0.0654 O 0 0 0 0 0 0 -2.5718 2.1918 0.3398 C 0 0 0 0 0 0 -1.9690 1.0722 1.0045 O 0 0 0 0 0 0 -0.6530 0.7327 1.0899 C 0 0 0 0 0 0 0.3956 1.4780 0.5079 C 0 0 0 0 0 0 1.7313 1.0543 0.6426 C 0 0 0 0 0 0 2.0441 -0.1333 1.3429 C 0 0 0 0 0 0 3.3027 -0.6047 1.5215 N 0 0 0 0 0 0 4.3246 -0.6941 0.6385 C 0 0 0 0 0 0 5.3789 -1.1788 1.1056 O 0 0 0 0 0 0 4.2864 -0.3404 -0.7944 C 0 0 0 0 0 0 0.9933 -0.8601 1.9422 C 0 0 0 0 0 0 -0.3411 -0.4343 1.8118 C 0 0 0 0 0 0 -8.1031 -0.4582 1.4821 H 0 0 0 0 0 0 -8.9013 0.5466 0.2576 H 0 0 0 0 0 0 -8.8940 -1.2217 0.0958 H 0 0 0 0 0 0 -6.4313 -1.2117 -0.1835 H 0 0 0 0 0 0 -6.3005 -0.2055 -2.4539 H 0 0 0 0 0 0 -7.8675 -0.9881 -2.2450 H 0 0 0 0 0 0 -7.7398 0.7788 -2.1313 H 0 0 0 0 0 0 -6.6212 1.7269 -0.2370 H 0 0 0 0 0 0 -4.2935 0.0006 0.2702 H 0 0 0 0 0 0 -4.5813 0.9329 -1.2142 H 0 0 0 0 0 0 -4.3222 4.0836 0.4573 H 0 0 0 0 0 0 -2.1848 3.1168 0.7746 H 0 0 0 0 0 0 -2.3224 2.1734 -0.7244 H 0 0 0 0 0 0 0.1949 2.3349 -0.0100 H 0 0 0 0 0 0 2.4703 1.6327 0.2440 H 0 0 0 0 0 0 3.4936 -0.9807 2.3953 H 0 0 0 0 0 0 5.1733 -0.7159 -1.3090 H 0 0 0 0 0 0 3.4063 -0.7829 -1.2625 H 0 0 0 0 0 0 4.2621 0.7411 -0.9160 H 0 0 0 0 0 0 1.1917 -1.7122 2.4729 H 0 0 0 0 0 0 -1.0900 -0.9791 2.2457 H 0 0 0 0 0 0 -4.3382 2.1494 1.5841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 10 1 0 0 0 19 40 1 0 0 0 41 6 1 0 0 0 M END $$$$ Molecule-274-Promethazine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 40 42 0 0 0 0 0 0 0 0999 V2000 -2.3644 -3.3088 0.5019 C 0 0 0 0 0 0 -2.1140 -4.2621 0.7749 H 0 0 0 0 0 0 -0.6298 3.2418 1.9121 C 0 0 0 0 0 0 -0.0008 3.7598 2.5303 H 0 0 0 0 0 0 -3.6930 -3.0025 0.1640 C 0 0 0 0 0 0 -4.4083 -3.7325 0.1904 H 0 0 0 0 0 0 -1.8684 3.7951 1.5505 C 0 0 0 0 0 0 -2.1375 4.7189 1.8968 H 0 0 0 0 0 0 -1.3800 -2.3048 0.4638 C 0 0 0 0 0 0 -0.4233 -2.5522 0.7120 H 0 0 0 0 0 0 -0.2580 1.9734 1.4307 C 0 0 0 0 0 0 0.6293 1.5892 1.7440 H 0 0 0 0 0 0 -4.0376 -1.6929 -0.2116 C 0 0 0 0 0 0 -5.0073 -1.4813 -0.4593 H 0 0 0 0 0 0 -2.7420 3.0715 0.7224 C 0 0 0 0 0 0 -3.6491 3.4765 0.4777 H 0 0 0 0 0 0 -1.7053 -0.9780 0.0929 C 0 0 0 0 0 0 -1.1022 1.2406 0.5616 C 0 0 0 0 0 0 -3.0534 -0.6844 -0.2464 C 0 0 0 0 0 0 -2.3716 1.7984 0.2433 C 0 0 0 0 0 0 1.9244 -0.9640 1.1277 C 0 0 0 0 0 0 2.7946 -0.6981 1.7291 H 0 0 0 0 0 0 1.0521 -0.8123 1.7629 H 0 0 0 0 0 0 1.9870 -2.0223 0.8689 H 0 0 0 0 0 0 1.8658 -0.0966 -0.1676 C 0 0 0 0 0 0 2.0590 0.9408 0.1157 H 0 0 0 0 0 0 0.4269 -0.1567 -0.7965 C 0 0 0 0 0 0 0.3587 0.6239 -1.5584 H 0 0 0 0 0 0 0.3734 -1.1041 -1.3438 H 0 0 0 0 0 0 2.9236 0.2422 -2.4635 C 0 0 0 0 0 0 2.9620 1.3230 -2.3068 H 0 0 0 0 0 0 3.7583 -0.0421 -3.1083 H 0 0 0 0 0 0 2.0233 -0.0039 -3.0257 H 0 0 0 0 0 0 4.3460 -0.4890 -0.5970 C 0 0 0 0 0 0 5.0860 -0.7544 -1.3556 H 0 0 0 0 0 0 4.6033 0.4928 -0.1921 H 0 0 0 0 0 0 4.4518 -1.2355 0.1894 H 0 0 0 0 0 0 -0.7618 0.0169 0.0379 N 0 0 0 0 0 0 2.9532 -0.4922 -1.1555 N 0 0 0 0 0 0 -3.5185 0.9236 -0.7381 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 19 2 0 0 0 17 38 1 0 0 0 18 20 2 0 0 0 18 38 1 0 0 0 19 40 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 39 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 38 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 39 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 39 1 0 0 0 M END $$$$ Molecule-275-Propafenone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 52 53 0 0 0 0 0 0 0 0999 V2000 -8.0862 -1.2487 -1.0345 C 0 0 0 0 0 0 -8.9144 -1.5688 -1.5410 H 0 0 0 0 0 0 -7.0878 -2.1676 -0.6663 C 0 0 0 0 0 0 -7.1912 -3.1567 -0.9044 H 0 0 0 0 0 0 -7.9444 0.1107 -0.7048 C 0 0 0 0 0 0 -8.6710 0.7790 -0.9718 H 0 0 0 0 0 0 -1.4325 4.0912 -0.0724 C 0 0 0 0 0 0 -1.9596 4.9474 -0.2609 H 0 0 0 0 0 0 -0.0324 4.0945 -0.1700 C 0 0 0 0 0 0 0.4601 4.9526 -0.4296 H 0 0 0 0 0 0 -5.9473 -1.7263 0.0303 C 0 0 0 0 0 0 -5.2336 -2.4107 0.2933 H 0 0 0 0 0 0 -6.8037 0.5516 -0.0081 C 0 0 0 0 0 0 -6.7202 1.5453 0.2202 H 0 0 0 0 0 0 -2.1080 2.9127 0.2889 C 0 0 0 0 0 0 -3.1282 2.9432 0.3646 H 0 0 0 0 0 0 0.6903 2.9173 0.0875 C 0 0 0 0 0 0 1.7078 2.9383 0.0069 H 0 0 0 0 0 0 -5.7876 -0.3603 0.3671 C 0 0 0 0 0 0 -1.3950 1.7172 0.5564 C 0 0 0 0 0 0 0.0226 1.7227 0.4453 C 0 0 0 0 0 0 -2.0968 0.5511 0.9342 C 0 0 0 0 0 0 8.3914 -1.4456 -1.0570 C 0 0 0 0 0 0 8.5612 -2.5132 -0.9037 H 0 0 0 0 0 0 8.8754 -1.1467 -1.9888 H 0 0 0 0 0 0 8.8478 -0.8910 -0.2346 H 0 0 0 0 0 0 -4.5763 0.0974 1.1020 C 0 0 0 0 0 0 -4.4420 -0.5350 1.9845 H 0 0 0 0 0 0 -4.7140 1.1207 1.4635 H 0 0 0 0 0 0 -3.2983 0.0524 0.2194 C 0 0 0 0 0 0 -3.0979 -0.9765 -0.0901 H 0 0 0 0 0 0 -3.4712 0.6337 -0.6908 H 0 0 0 0 0 0 6.8776 -1.1453 -1.1348 C 0 0 0 0 0 0 6.7406 -0.0758 -1.3172 H 0 0 0 0 0 0 6.4548 -1.6906 -1.9831 H 0 0 0 0 0 0 2.3560 -1.2143 0.9417 C 0 0 0 0 0 0 1.7947 -1.4676 1.8464 H 0 0 0 0 0 0 6.1190 -1.5415 0.1539 C 0 0 0 0 0 0 6.2416 -2.6137 0.3329 H 0 0 0 0 0 0 6.5352 -0.9905 1.0022 H 0 0 0 0 0 0 3.8510 -1.5464 1.1882 C 0 0 0 0 0 0 4.2042 -0.9835 2.0568 H 0 0 0 0 0 0 3.9380 -2.6126 1.4160 H 0 0 0 0 0 0 2.1096 0.2834 0.6290 C 0 0 0 0 0 0 2.6110 0.9058 1.3742 H 0 0 0 0 0 0 2.5067 0.5208 -0.3610 H 0 0 0 0 0 0 4.6830 -1.2160 0.0071 N 0 0 0 0 0 0 4.3228 -1.7663 -0.7775 H 0 0 0 0 0 0 1.8533 -2.0205 -0.1279 O 0 0 0 0 0 0 1.9433 -2.9481 0.1767 H 0 0 0 0 0 0 -1.6995 -0.1146 1.9204 O 0 0 0 0 0 0 0.7020 0.5595 0.6663 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 52 1 0 0 0 22 30 1 0 0 0 22 51 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 33 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 38 1 0 0 0 36 37 1 0 0 0 36 41 1 0 0 0 36 44 1 0 0 0 36 49 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 47 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 47 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 52 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M END $$$$ Molecule-276-Propranolol Cerius2 10300711153D 1 1.00000 40 41 0 0 0 0 0 0 0 0999 V2000 -7.1460 -5.4857 0.1361 C 0 0 0 0 0 0 -5.7562 -4.8490 -0.1081 C 0 0 0 0 0 0 -5.4897 -4.6487 -1.6231 C 0 0 0 0 0 0 -5.7148 -3.5675 0.6411 N 0 0 0 0 0 0 -4.3778 -2.9797 0.8955 C 0 0 0 0 0 0 -4.5155 -1.6797 1.7288 C 0 0 0 0 0 0 -5.2493 -0.7080 0.9777 O 0 0 0 0 0 0 -3.1463 -1.0905 2.1576 C 0 0 0 0 0 0 -2.3133 -0.8163 1.0176 O 0 0 0 0 0 0 -1.9029 0.3495 0.4334 C 0 0 0 0 0 0 -2.4067 1.6127 0.8197 C 0 0 0 0 0 0 -1.9622 2.7889 0.1948 C 0 0 0 0 0 0 -1.0110 2.7231 -0.8346 C 0 0 0 0 0 0 -0.4978 1.4759 -1.2514 C 0 0 0 0 0 0 0.4547 1.4087 -2.2942 C 0 0 0 0 0 0 0.9645 0.1682 -2.7130 C 0 0 0 0 0 0 0.5296 -1.0149 -2.0948 C 0 0 0 0 0 0 -0.4163 -0.9608 -1.0561 C 0 0 0 0 0 0 -0.9463 0.2782 -0.6156 C 0 0 0 0 0 0 -7.3067 -5.6354 1.2060 H 0 0 0 0 0 0 -7.9393 -4.8405 -0.2480 H 0 0 0 0 0 0 -7.2133 -6.4573 -0.3578 H 0 0 0 0 0 0 -5.0055 -5.5379 0.2937 H 0 0 0 0 0 0 -4.4723 -4.2931 -1.7890 H 0 0 0 0 0 0 -5.6053 -5.5934 -2.1583 H 0 0 0 0 0 0 -6.1873 -3.9202 -2.0415 H 0 0 0 0 0 0 -3.7662 -3.6994 1.4461 H 0 0 0 0 0 0 -3.8808 -2.7457 -0.0486 H 0 0 0 0 0 0 -3.3117 -0.2042 2.7705 H 0 0 0 0 0 0 -2.6188 -1.8131 2.7835 H 0 0 0 0 0 0 -3.1087 1.6935 1.5539 H 0 0 0 0 0 0 -2.3343 3.6955 0.4882 H 0 0 0 0 0 0 -0.6999 3.5923 -1.2773 H 0 0 0 0 0 0 0.7845 2.2599 -2.7576 H 0 0 0 0 0 0 1.6519 0.1264 -3.4687 H 0 0 0 0 0 0 0.9018 -1.9170 -2.4012 H 0 0 0 0 0 0 -0.7133 -1.8401 -0.6259 H 0 0 0 0 0 0 -6.2588 -2.8787 0.1143 H 0 0 0 0 0 0 -5.3496 0.0661 1.5706 H 0 0 0 0 0 0 -5.0875 -1.9092 2.6328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 10 1 0 0 0 19 14 2 0 0 0 40 6 1 0 0 0 M END $$$$ Molecule-277-Protriptyline Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 41 43 0 0 0 0 0 0 0 0999 V2000 -0.7374 4.0707 -0.5671 C 0 0 0 0 0 0 -0.7469 5.0928 -0.5313 H 0 0 0 0 0 0 -4.3816 -2.2750 -0.0509 C 0 0 0 0 0 0 -5.2639 -2.7675 0.1073 H 0 0 0 0 0 0 -0.3934 3.4140 -1.7557 C 0 0 0 0 0 0 -0.1535 3.9564 -2.5890 H 0 0 0 0 0 0 -3.7225 -2.3951 -1.2811 C 0 0 0 0 0 0 -4.1248 -2.9737 -2.0226 H 0 0 0 0 0 0 -1.0735 3.3220 0.5716 C 0 0 0 0 0 0 -1.3286 3.8317 1.4232 H 0 0 0 0 0 0 -3.8298 -1.4738 0.9608 C 0 0 0 0 0 0 -4.3395 -1.4004 1.8466 H 0 0 0 0 0 0 -0.3735 2.0109 -1.7972 C 0 0 0 0 0 0 -0.1085 1.5646 -2.6788 H 0 0 0 0 0 0 -2.5074 -1.7237 -1.4905 C 0 0 0 0 0 0 -2.0499 -1.8412 -2.3980 H 0 0 0 0 0 0 -1.0760 1.9041 0.5438 C 0 0 0 0 0 0 -2.6123 -0.7739 0.7613 C 0 0 0 0 0 0 -0.6965 1.2298 -0.6555 C 0 0 0 0 0 0 -1.9214 -0.9147 -0.4801 C 0 0 0 0 0 0 -1.4576 1.2429 1.7298 C 0 0 0 0 0 0 -1.2464 1.7076 2.6192 H 0 0 0 0 0 0 -2.1556 0.0278 1.8284 C 0 0 0 0 0 0 -2.3860 -0.2762 2.7802 H 0 0 0 0 0 0 1.9791 -0.3584 -0.2648 C 0 0 0 0 0 0 2.1614 -0.5446 -1.3269 H 0 0 0 0 0 0 2.0230 0.7211 -0.0968 H 0 0 0 0 0 0 0.5629 -0.8814 0.1116 C 0 0 0 0 0 0 0.5534 -1.9668 -0.0294 H 0 0 0 0 0 0 0.4013 -0.6961 1.1739 H 0 0 0 0 0 0 -0.5927 -0.2662 -0.7484 C 0 0 0 0 0 0 -0.3008 -0.5222 -1.7731 H 0 0 0 0 0 0 3.1071 -1.0271 0.5575 C 0 0 0 0 0 0 2.9418 -0.8327 1.6213 H 0 0 0 0 0 0 3.0901 -2.1078 0.3882 H 0 0 0 0 0 0 5.5701 -1.0380 0.8800 C 0 0 0 0 0 0 6.4831 -0.5761 0.5033 H 0 0 0 0 0 0 5.4898 -0.8245 1.9477 H 0 0 0 0 0 0 5.6384 -2.1173 0.7285 H 0 0 0 0 0 0 4.4181 -0.4744 0.1484 N 0 0 0 0 0 0 4.5476 -0.7021 -0.8408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 19 31 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 40 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 36 40 1 0 0 0 40 41 1 0 0 0 M END $$$$ Molecule-278-Ritodrine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 42 43 0 0 0 0 0 0 0 0999 V2000 3.6483 -1.1071 0.7176 C 0 0 0 0 0 0 3.4654 -2.1069 0.5995 H 0 0 0 0 0 0 3.0666 1.2255 0.3369 C 0 0 0 0 0 0 2.4533 1.9443 -0.0555 H 0 0 0 0 0 0 -2.0059 1.5973 0.4262 C 0 0 0 0 0 0 -1.4067 1.5882 1.2542 H 0 0 0 0 0 0 -3.5677 0.5268 -1.0964 C 0 0 0 0 0 0 -4.1284 -0.2773 -1.3891 H 0 0 0 0 0 0 4.7853 -0.7051 1.4429 C 0 0 0 0 0 0 5.4106 -1.4074 1.8443 H 0 0 0 0 0 0 4.2037 1.6272 1.0625 C 0 0 0 0 0 0 4.4019 2.6222 1.1864 H 0 0 0 0 0 0 -2.0599 2.7734 -0.3442 C 0 0 0 0 0 0 -1.5099 3.5902 -0.0692 H 0 0 0 0 0 0 -3.6233 1.7027 -1.8678 C 0 0 0 0 0 0 -4.2138 1.7382 -2.7014 H 0 0 0 0 0 0 2.7733 -0.1474 0.1542 C 0 0 0 0 0 0 -2.7544 0.4496 0.0618 C 0 0 0 0 0 0 5.0649 0.6619 1.6150 C 0 0 0 0 0 0 -2.8667 2.8269 -1.4933 C 0 0 0 0 0 0 -1.8111 -3.2811 0.8865 C 0 0 0 0 0 0 -2.7895 -3.6277 1.2253 H 0 0 0 0 0 0 -1.3672 -4.0609 0.2643 H 0 0 0 0 0 0 -1.1743 -3.1311 1.7591 H 0 0 0 0 0 0 1.5774 -0.5809 -0.6185 C 0 0 0 0 0 0 1.1399 0.2671 -1.1543 H 0 0 0 0 0 0 1.8875 -1.3077 -1.3744 H 0 0 0 0 0 0 -1.9588 -1.9693 0.0704 C 0 0 0 0 0 0 -2.6060 -2.2305 -0.7724 H 0 0 0 0 0 0 -2.6971 -0.8242 0.8472 C 0 0 0 0 0 0 -3.7297 -1.1411 1.0257 H 0 0 0 0 0 0 0.4775 -1.2007 0.2768 C 0 0 0 0 0 0 0.8594 -2.0967 0.7714 H 0 0 0 0 0 0 0.1905 -0.4730 1.0376 H 0 0 0 0 0 0 -0.6809 -1.5559 -0.5743 N 0 0 0 0 0 0 -0.3802 -2.3224 -1.1812 H 0 0 0 0 0 0 6.1617 1.0393 2.3099 O 0 0 0 0 0 0 6.3669 1.9890 2.4364 H 0 0 0 0 0 0 -2.9084 3.9595 -2.2307 O 0 0 0 0 0 0 -3.4654 4.0091 -3.0355 H 0 0 0 0 0 0 -2.1420 -0.6285 2.1531 O 0 0 0 0 0 0 -2.2688 -1.4769 2.6270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 9 1 0 0 0 1 17 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 18 2 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 19 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 25 1 0 0 0 18 30 1 0 0 0 19 37 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 35 1 0 0 0 30 31 1 0 0 0 30 41 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 M END $$$$ Molecule-279-Sotalol Cerius2 10300711153D 1 1.00000 38 38 0 0 0 0 0 0 0 0999 V2000 -6.7593 2.1220 0.4093 C 0 0 0 0 0 0 -5.7671 0.9342 0.4469 C 0 0 0 0 0 0 -6.3938 -0.3397 -0.1782 C 0 0 0 0 0 0 -4.5362 1.3586 -0.2671 N 0 0 0 0 0 0 -3.3035 0.5798 -0.0081 C 0 0 0 0 0 0 -2.1189 1.1827 -0.8066 C 0 0 0 0 0 0 -2.3761 1.0913 -2.2096 O 0 0 0 0 0 0 -0.8280 0.5065 -0.4916 C 0 0 0 0 0 0 0.2032 1.1872 0.1958 C 0 0 0 0 0 0 1.4158 0.5419 0.4995 C 0 0 0 0 0 0 1.6304 -0.8045 0.1234 C 0 0 0 0 0 0 2.7584 -1.5106 0.3721 N 0 0 0 0 0 0 5.2382 -2.1138 0.9639 O 0 0 0 0 0 0 4.6592 0.3818 0.6123 O 0 0 0 0 0 0 3.8090 -0.8648 2.9660 C 0 0 0 0 0 0 0.6054 -1.4819 -0.5682 C 0 0 0 0 0 0 -0.6060 -0.8371 -0.8731 C 0 0 0 0 0 0 -6.3061 3.0026 0.8697 H 0 0 0 0 0 0 -7.0290 2.3674 -0.6203 H 0 0 0 0 0 0 -7.6687 1.8779 0.9623 H 0 0 0 0 0 0 -5.5362 0.7338 1.4987 H 0 0 0 0 0 0 -5.7245 -1.1926 -0.0616 H 0 0 0 0 0 0 -7.3357 -0.5831 0.3176 H 0 0 0 0 0 0 -6.5860 -0.1890 -1.2425 H 0 0 0 0 0 0 -3.0736 0.6137 1.0607 H 0 0 0 0 0 0 -3.4483 -0.4612 -0.3034 H 0 0 0 0 0 0 0.0794 2.1611 0.4845 H 0 0 0 0 0 0 2.1336 1.0718 0.9946 H 0 0 0 0 0 0 4.1343 -0.9985 1.1995 S 0 0 0 0 0 0 3.4611 -1.8259 3.3446 H 0 0 0 0 0 0 3.0463 -0.1077 3.1450 H 0 0 0 0 0 0 4.7264 -0.5828 3.4823 H 0 0 0 0 0 0 0.7336 -2.4554 -0.8578 H 0 0 0 0 0 0 -1.3271 -1.3565 -1.3803 H 0 0 0 0 0 0 -4.7220 1.3118 -1.2724 H 0 0 0 0 0 0 -1.6074 1.5209 -2.6423 H 0 0 0 0 0 0 2.7957 -2.4182 0.0378 H 0 0 0 0 0 0 -2.0638 2.2478 -0.5595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 29 1 0 0 0 12 37 1 0 0 0 13 29 2 0 0 0 14 29 2 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 8 1 0 0 0 17 34 1 0 0 0 38 6 1 0 0 0 M END $$$$ Molecule-280-Sulfisoxazole Cerius2 10300711153D 1 1.00000 31 32 0 0 0 0 0 0 0 0999 V2000 10.0136 -8.3872 1.3350 C 0 0 0 0 0 0 10.7299 -8.2375 2.0502 H 0 0 0 0 0 0 9.1079 -7.3524 1.0315 C 0 0 0 0 0 0 9.1822 -6.4650 1.5362 H 0 0 0 0 0 0 8.1112 -7.5399 0.0472 C 0 0 0 0 0 0 6.9794 -6.2631 -0.3288 S 0 0 0 0 0 0 8.0358 -8.7811 -0.6248 C 0 0 0 0 0 0 7.3213 -8.9452 -1.3394 H 0 0 0 0 0 0 8.9422 -9.8141 -0.3205 C 0 0 0 0 0 0 8.8749 -10.7066 -0.8161 H 0 0 0 0 0 0 9.9336 -9.6218 0.6611 C 0 0 0 0 0 0 10.7950 -10.6130 0.9532 N 0 0 0 0 0 0 6.2781 -6.4473 -1.7435 O 0 0 0 0 0 0 5.8300 -6.3017 0.7653 O 0 0 0 0 0 0 7.6269 -4.7215 -0.2063 N 0 0 0 0 0 0 8.4570 -4.1005 -1.0650 C 0 0 0 0 0 0 9.2500 -4.5228 -2.1394 C 0 0 0 0 0 0 9.8656 -3.3546 -2.5961 C 0 0 0 0 0 0 9.4586 -2.3305 -1.8300 N 0 0 0 0 0 0 8.6301 -2.7698 -0.9257 O 0 0 0 0 0 0 9.4424 -5.8853 -2.6805 C 0 0 0 0 0 0 10.8122 -3.2081 -3.7148 C 0 0 0 0 0 0 11.4761 -10.4837 1.6322 H 0 0 0 0 0 0 10.7379 -11.4622 0.4871 H 0 0 0 0 0 0 7.3156 -4.1983 0.5456 H 0 0 0 0 0 0 10.1399 -5.8910 -3.5184 H 0 0 0 0 0 0 9.8506 -6.5340 -1.9069 H 0 0 0 0 0 0 8.4959 -6.2869 -3.0379 H 0 0 0 0 0 0 10.3398 -3.5294 -4.6442 H 0 0 0 0 0 0 11.1193 -2.1664 -3.8221 H 0 0 0 0 0 0 11.6994 -3.8158 -3.5308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 11 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 6 2 0 0 0 14 6 2 0 0 0 15 6 1 0 0 0 15 25 1 0 0 0 16 15 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 18 17 1 0 0 0 19 18 2 0 0 0 20 19 1 0 0 0 21 17 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 18 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END $$$$ Molecule-281-Tacrine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 29 31 0 0 0 0 0 0 0 0999 V2000 -1.6761 -0.4785 0.0075 C 0 0 0 0 0 0 -1.6359 0.9320 -0.1794 C 0 0 0 0 0 0 -2.9436 -1.0877 0.1972 C 0 0 0 0 0 0 -3.0290 -2.0960 0.3351 H 0 0 0 0 0 0 -2.8176 1.6982 -0.1744 C 0 0 0 0 0 0 -2.7767 2.7115 -0.3094 H 0 0 0 0 0 0 -4.1230 -0.3197 0.2016 C 0 0 0 0 0 0 -5.0286 -0.7745 0.3401 H 0 0 0 0 0 0 -4.0607 1.0717 0.0164 C 0 0 0 0 0 0 -4.9190 1.6277 0.0202 H 0 0 0 0 0 0 0.7789 -0.4979 -0.1971 C 0 0 0 0 0 0 -0.4465 -1.1950 -0.0076 C 0 0 0 0 0 0 0.7350 0.9069 -0.3875 C 0 0 0 0 0 0 2.1320 -1.1353 -0.1980 C 0 0 0 0 0 0 2.4860 -1.1747 -1.2318 H 0 0 0 0 0 0 2.1171 -2.1586 0.1789 H 0 0 0 0 0 0 1.9880 1.6728 -0.5869 C 0 0 0 0 0 0 1.8099 2.7482 -0.4985 H 0 0 0 0 0 0 2.3510 1.4771 -1.5992 H 0 0 0 0 0 0 3.1492 -0.3175 0.6509 C 0 0 0 0 0 0 4.1590 -0.6684 0.4202 H 0 0 0 0 0 0 2.9676 -0.5372 1.7076 H 0 0 0 0 0 0 3.0698 1.2307 0.4373 C 0 0 0 0 0 0 2.8504 1.7100 1.3964 H 0 0 0 0 0 0 4.0411 1.6079 0.1053 H 0 0 0 0 0 0 -0.4513 1.5598 -0.3674 N 0 0 0 0 0 0 -0.4419 -2.5372 0.1491 N 0 0 0 0 0 0 0.3862 -3.0364 0.1104 H 0 0 0 0 0 0 -1.2688 -3.0182 0.2973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 12 2 0 0 0 2 5 1 0 0 0 2 26 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 M END $$$$ Molecule-282-Temazepam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 34 36 0 0 0 0 0 0 0 0999 V2000 4.4941 -0.7783 -0.5924 C 0 0 0 0 0 0 5.4784 -0.8578 -0.8584 H 0 0 0 0 0 0 3.6078 -0.0332 -1.3883 C 0 0 0 0 0 0 3.9477 0.4278 -2.2357 H 0 0 0 0 0 0 4.0251 -1.4153 0.5690 C 0 0 0 0 0 0 4.6692 -1.9590 1.1482 H 0 0 0 0 0 0 2.2535 0.0759 -1.0216 C 0 0 0 0 0 0 1.6290 0.6153 -1.6271 H 0 0 0 0 0 0 2.6711 -1.3040 0.9361 C 0 0 0 0 0 0 2.3588 -1.7735 1.7904 H 0 0 0 0 0 0 0.2574 1.9910 0.7163 C 0 0 0 0 0 0 1.2199 2.0118 1.0660 H 0 0 0 0 0 0 -2.3935 1.9943 -0.1714 C 0 0 0 0 0 0 -3.3717 2.0235 -0.4696 H 0 0 0 0 0 0 -1.7770 3.2029 0.1882 C 0 0 0 0 0 0 -2.3044 4.0777 0.1313 H 0 0 0 0 0 0 1.7599 -0.5518 0.1513 C 0 0 0 0 0 0 -0.3479 0.7597 0.3526 C 0 0 0 0 0 0 -1.6975 0.7587 -0.1242 C 0 0 0 0 0 0 -0.4448 3.2047 0.6266 C 0 0 0 0 0 0 0.3974 -0.4368 0.5223 C 0 0 0 0 0 0 -2.3865 -1.5183 0.2449 C 0 0 0 0 0 0 -1.5468 -1.6772 1.4637 C 0 0 0 0 0 0 -1.8217 -0.9186 2.2002 H 0 0 0 0 0 0 -3.0511 -0.3931 -1.8064 C 0 0 0 0 0 0 -2.8856 0.5096 -2.4003 H 0 0 0 0 0 0 -2.7001 -1.2321 -2.4126 H 0 0 0 0 0 0 -4.1274 -0.5011 -1.6512 H 0 0 0 0 0 0 -0.1852 -1.5317 1.0754 N 0 0 0 0 0 0 -2.3621 -0.3785 -0.5261 N 0 0 0 0 0 0 -1.6583 -2.9528 2.0936 O 0 0 0 0 0 0 -1.3720 -3.5904 1.4053 H 0 0 0 0 0 0 -3.0981 -2.4979 -0.0920 O 0 0 0 0 0 0 0.3047 4.6598 1.0590 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 17 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 20 2 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 30 1 0 0 0 20 34 1 0 0 0 21 29 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 33 2 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 30 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-283-Timolol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 45 46 0 0 0 0 0 0 0 0999 V2000 2.7892 1.3147 -0.3479 C 0 0 0 0 0 0 1.7314 2.1154 0.1094 C 0 0 0 0 0 0 -3.5818 0.4543 -2.2086 C 0 0 0 0 0 0 -4.2944 1.2490 -1.9746 H 0 0 0 0 0 0 -2.7141 0.9099 -2.6920 H 0 0 0 0 0 0 -4.0515 -0.2245 -2.9243 H 0 0 0 0 0 0 -2.1273 -1.4134 -1.2887 C 0 0 0 0 0 0 -2.5449 -2.0927 -2.0354 H 0 0 0 0 0 0 -1.2176 -0.9688 -1.6977 H 0 0 0 0 0 0 -1.8556 -2.0067 -0.4142 H 0 0 0 0 0 0 -4.4249 -0.9276 -0.2534 C 0 0 0 0 0 0 -4.9530 -1.5719 -0.9600 H 0 0 0 0 0 0 -4.1577 -1.5345 0.6128 H 0 0 0 0 0 0 -5.1090 -0.1427 0.0761 H 0 0 0 0 0 0 -3.1572 -0.3033 -0.9137 C 0 0 0 0 0 0 -1.4845 1.6300 2.0466 C 0 0 0 0 0 0 -2.3451 2.2645 2.2783 H 0 0 0 0 0 0 -1.9925 0.3786 1.2841 C 0 0 0 0 0 0 -1.1660 -0.3232 1.1654 H 0 0 0 0 0 0 -2.7607 -0.0976 1.8962 H 0 0 0 0 0 0 1.9637 -0.8769 0.4269 C 0 0 0 0 0 0 1.0149 -0.7991 -0.1097 H 0 0 0 0 0 0 1.8194 -0.5235 1.4518 H 0 0 0 0 0 0 4.1472 -0.7076 -0.7464 C 0 0 0 0 0 0 4.9673 -0.0254 -0.9865 H 0 0 0 0 0 0 3.8628 -1.2044 -1.6783 H 0 0 0 0 0 0 -0.4494 2.4818 1.2672 C 0 0 0 0 0 0 -0.9365 2.9592 0.4130 H 0 0 0 0 0 0 -0.0720 3.2691 1.9255 H 0 0 0 0 0 0 2.3448 -2.3789 0.5178 C 0 0 0 0 0 0 1.6753 -2.8911 1.2120 H 0 0 0 0 0 0 2.2438 -2.8566 -0.4609 H 0 0 0 0 0 0 4.6931 -1.7805 0.2414 C 0 0 0 0 0 0 5.3090 -2.4965 -0.3073 H 0 0 0 0 0 0 5.3345 -1.2863 0.9739 H 0 0 0 0 0 0 3.6738 2.1011 -0.9877 N 0 0 0 0 0 0 1.8923 3.4072 -0.2127 N 0 0 0 0 0 0 -2.5487 0.7460 -0.0427 N 0 0 0 0 0 0 -1.7772 1.1536 -0.5760 H 0 0 0 0 0 0 2.9645 -0.0442 -0.2200 N 0 0 0 0 0 0 -0.9141 1.2180 3.2895 O 0 0 0 0 0 0 -0.1104 0.7095 3.0450 H 0 0 0 0 0 0 0.6461 1.6770 0.8049 O 0 0 0 0 0 0 3.6967 -2.5145 0.9927 O 0 0 0 0 0 0 3.3001 3.7388 -1.0647 S 0 0 0 0 0 0 1 2 1 0 0 0 1 36 2 0 0 0 1 40 1 0 0 0 2 37 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 15 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 27 1 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 30 1 0 0 0 21 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 33 1 0 0 0 24 40 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 43 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 44 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 44 1 0 0 0 36 45 1 0 0 0 37 45 1 0 0 0 38 39 1 0 0 0 41 42 1 0 0 0 M END $$$$ Molecule-284-Tropisetron Cerius2 10300711153D 1 1.00000 41 44 0 0 0 0 0 0 0 0999 V2000 2.1481 -3.5678 -0.7112 C 0 0 0 0 0 0 2.6844 -4.9361 -1.2093 C 0 0 0 0 0 0 3.2021 -2.7209 0.0706 C 0 0 0 0 0 0 3.7927 -3.4696 1.3121 C 0 0 0 0 0 0 2.3882 -5.9095 -0.0446 C 0 0 0 0 0 0 1.7140 -5.0224 1.0348 C 0 0 0 0 0 0 2.7186 -4.3518 2.0257 C 0 0 0 0 0 0 1.0838 -3.9163 0.2669 N 0 0 0 0 0 0 -0.2622 -4.2026 -0.3068 C 0 0 0 0 0 0 4.9000 -4.3145 0.9472 O 0 0 0 0 0 0 6.1462 -3.9464 0.5392 C 0 0 0 0 0 0 7.0744 -4.9421 0.1944 C 0 0 0 0 0 0 6.4475 -2.7318 0.4802 O 0 0 0 0 0 0 6.8339 -6.3204 0.2286 C 0 0 0 0 0 0 7.9311 -6.9869 -0.1673 N 0 0 0 0 0 0 8.3955 -4.8094 -0.2485 C 0 0 0 0 0 0 8.8893 -6.0989 -0.4614 C 0 0 0 0 0 0 10.2003 -6.3208 -0.9140 C 0 0 0 0 0 0 11.0252 -5.2022 -1.1542 C 0 0 0 0 0 0 10.5356 -3.8938 -0.9419 C 0 0 0 0 0 0 9.2154 -3.6868 -0.4869 C 0 0 0 0 0 0 2.1417 -5.2462 -2.1066 H 0 0 0 0 0 0 3.7498 -4.8979 -1.4493 H 0 0 0 0 0 0 4.0012 -2.4180 -0.6089 H 0 0 0 0 0 0 2.7119 -1.8066 0.4173 H 0 0 0 0 0 0 4.1631 -2.7335 2.0339 H 0 0 0 0 0 0 1.6956 -6.6897 -0.3727 H 0 0 0 0 0 0 3.2950 -6.3916 0.3275 H 0 0 0 0 0 0 3.2080 -5.1197 2.6307 H 0 0 0 0 0 0 2.1455 -3.7193 2.7100 H 0 0 0 0 0 0 -0.9642 -4.4312 0.4970 H 0 0 0 0 0 0 -0.6339 -3.3206 -0.8312 H 0 0 0 0 0 0 -0.2438 -5.0424 -1.0044 H 0 0 0 0 0 0 5.9577 -6.7653 0.5112 H 0 0 0 0 0 0 10.5456 -7.2706 -1.0649 H 0 0 0 0 0 0 11.9834 -5.3395 -1.4839 H 0 0 0 0 0 0 11.1426 -3.0900 -1.1193 H 0 0 0 0 0 0 8.8718 -2.7371 -0.3369 H 0 0 0 0 0 0 1.7661 -2.9702 -1.5460 H 0 0 0 0 0 0 0.9822 -5.5980 1.6119 H 0 0 0 0 0 0 8.0164 -7.9521 -0.2300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 8 1 0 0 0 2 5 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 7 1 0 0 0 4 10 1 6 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 17 1 0 0 0 15 41 1 0 0 0 16 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 16 1 0 0 0 21 38 1 0 0 0 39 1 1 0 0 0 40 6 1 0 0 0 M END $$$$ Molecule-285-Venlafaxine Cerius2 10300711153D 1 1.00000 46 47 0 0 0 0 0 0 0 0999 V2000 -2.9318 2.5452 -2.7257 C 0 0 0 0 0 0 -2.2230 2.3393 -1.4997 O 0 0 0 0 0 0 -1.3257 1.3602 -1.1937 C 0 0 0 0 0 0 -0.7465 1.3980 0.0874 C 0 0 0 0 0 0 0.1912 0.4256 0.4793 C 0 0 0 0 0 0 0.5717 -0.6209 -0.3979 C 0 0 0 0 0 0 -0.0131 -0.6428 -1.6878 C 0 0 0 0 0 0 -0.9489 0.3303 -2.0818 C 0 0 0 0 0 0 1.5717 -1.6785 -0.0033 C 0 0 0 0 0 0 1.3186 -2.2436 1.4396 C 0 0 0 0 0 0 -0.1249 -2.4766 1.7935 N 0 0 0 0 0 0 -0.3467 -2.6224 3.2621 C 0 0 0 0 0 0 -0.7801 -3.5715 1.0175 C 0 0 0 0 0 0 3.0622 -1.2553 -0.3294 C 0 0 0 0 0 0 3.1145 -1.0523 -1.7455 O 0 5 0 0 0 0 3.5295 0.0781 0.3456 C 0 0 0 0 0 0 5.0019 0.4556 0.0229 C 0 0 0 0 0 0 5.9837 -0.6994 0.3412 C 0 0 0 0 0 0 5.5606 -2.0082 -0.3713 C 0 0 0 0 0 0 4.0962 -2.3925 -0.0263 C 0 0 0 0 0 0 -3.5664 1.6857 -2.9480 H 0 0 0 0 0 0 -3.5601 3.4287 -2.6210 H 0 0 0 0 0 0 -2.2312 2.7071 -3.5467 H 0 0 0 0 0 0 -1.0067 2.1406 0.7402 H 0 0 0 0 0 0 0.5967 0.4908 1.4145 H 0 0 0 0 0 0 0.2525 -1.3681 -2.3591 H 0 0 0 0 0 0 -1.3480 0.2831 -3.0200 H 0 0 0 0 0 0 1.8596 -3.1856 1.5655 H 0 0 0 0 0 0 1.7525 -1.5355 2.1484 H 0 0 0 0 0 0 -1.4131 -2.6973 3.4850 H 0 0 0 0 0 0 0.1565 -3.5115 3.6496 H 0 0 0 0 0 0 0.0305 -1.7463 3.7935 H 0 0 0 0 0 0 -1.8337 -3.6593 1.2905 H 0 0 0 0 0 0 -0.7497 -3.3610 -0.0516 H 0 0 0 0 0 0 -0.2913 -4.5316 1.2000 H 0 0 0 0 0 0 2.9008 0.9016 0.0026 H 0 0 0 0 0 0 3.4217 0.0019 1.4291 H 0 0 0 0 0 0 5.0810 0.7116 -1.0378 H 0 0 0 0 0 0 5.2844 1.3395 0.6004 H 0 0 0 0 0 0 6.9889 -0.4195 0.0156 H 0 0 0 0 0 0 6.0142 -0.8646 1.4219 H 0 0 0 0 0 0 5.6569 -1.8818 -1.4536 H 0 0 0 0 0 0 6.2298 -2.8177 -0.0689 H 0 0 0 0 0 0 4.0682 -2.6487 1.0343 H 0 0 0 0 0 0 3.8278 -3.2865 -0.5950 H 0 0 0 0 0 0 1.3975 -2.5406 -0.6549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 3 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 14 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 46 9 1 0 0 0 M CHG 1 15 -1 M END $$$$ Molecule-286-Zolpidem Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0999 V2000 4.4771 -0.8687 0.7454 C 0 0 0 0 0 0 4.4832 -1.7080 1.3322 H 0 0 0 0 0 0 3.3710 0.6384 -0.8062 C 0 0 0 0 0 0 2.5690 0.9031 -1.3826 H 0 0 0 0 0 0 5.6330 -0.0676 0.6993 C 0 0 0 0 0 0 6.4501 -0.3419 1.2514 H 0 0 0 0 0 0 4.5258 1.4414 -0.8505 C 0 0 0 0 0 0 4.5257 2.2761 -1.4423 H 0 0 0 0 0 0 -0.8119 -4.7236 0.0464 C 0 0 0 0 0 0 -1.1451 -5.6888 -0.0198 H 0 0 0 0 0 0 0.5665 -4.4679 -0.0809 C 0 0 0 0 0 0 1.2352 -5.2246 -0.2367 H 0 0 0 0 0 0 3.3246 -0.5193 0.0042 C 0 0 0 0 0 0 5.6700 1.0994 -0.0955 C 0 0 0 0 0 0 -1.7273 -3.6644 0.2627 C 0 0 0 0 0 0 0.9933 -3.1351 0.0130 C 0 0 0 0 0 0 -1.2184 -2.3445 0.3481 C 0 0 0 0 0 0 -1.8575 -1.5636 0.5030 H 0 0 0 0 0 0 0.8349 -0.9758 0.2701 C 0 0 0 0 0 0 2.1789 -1.3363 0.0620 C 0 0 0 0 0 0 -0.6210 0.8742 -0.5213 C 0 0 0 0 0 0 6.8958 1.9306 -0.1245 C 0 0 0 0 0 0 7.1216 2.2880 0.8819 H 0 0 0 0 0 0 7.7367 1.3352 -0.4853 H 0 0 0 0 0 0 6.7884 2.7989 -0.7778 H 0 0 0 0 0 0 -3.1742 -3.9527 0.3926 C 0 0 0 0 0 0 -3.5366 -4.4347 -0.5173 H 0 0 0 0 0 0 -3.3418 -4.6223 1.2382 H 0 0 0 0 0 0 -3.7607 -3.0460 0.5544 H 0 0 0 0 0 0 0.2901 0.3806 0.5494 C 0 0 0 0 0 0 -0.2030 0.3241 1.5174 H 0 0 0 0 0 0 1.0943 1.1071 0.6601 H 0 0 0 0 0 0 -2.4555 1.5596 0.9855 C 0 0 0 0 0 0 -2.5859 0.5999 1.4879 H 0 0 0 0 0 0 -3.4341 2.0478 0.9679 H 0 0 0 0 0 0 -2.7419 1.7317 -1.4551 C 0 0 0 0 0 0 -2.3037 1.5307 -2.4346 H 0 0 0 0 0 0 -2.9692 2.7993 -1.4135 H 0 0 0 0 0 0 0.1232 -2.1245 0.2197 N 0 0 0 0 0 0 2.2458 -2.6728 -0.0773 N 0 0 0 0 0 0 -1.8939 1.3673 -0.3355 N 0 0 0 0 0 0 -0.1255 0.8513 -1.6745 O 0 0 0 0 0 0 -1.7981 2.1923 1.5865 H 0 0 0 0 0 0 -3.6796 1.1733 -1.4064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 13 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 14 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 13 20 1 0 0 0 14 22 1 0 0 0 15 17 2 0 0 0 15 26 1 0 0 0 16 39 1 0 0 0 16 40 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 30 1 0 0 0 21 41 1 0 0 0 21 42 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 41 1 0 0 0 33 43 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 41 1 0 0 0 36 44 1 0 0 0 M END $$$$ Molecule-287-Bumetanide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 45 46 0 0 0 0 0 0 0 0999 V2000 3.6523 -1.6894 -1.2711 C 0 0 0 0 0 0 4.5633 -1.7925 -1.7243 H 0 0 0 0 0 0 2.5696 -1.1415 -1.9830 C 0 0 0 0 0 0 2.6925 -0.8473 -2.9547 H 0 0 0 0 0 0 3.4795 -2.0984 0.0639 C 0 0 0 0 0 0 4.2638 -2.5017 0.5811 H 0 0 0 0 0 0 -2.4521 1.2849 -0.4838 C 0 0 0 0 0 0 -2.4888 2.2889 -0.6884 H 0 0 0 0 0 0 1.3162 -0.9992 -1.3585 C 0 0 0 0 0 0 0.5376 -0.6066 -1.8898 H 0 0 0 0 0 0 2.2261 -1.9535 0.6877 C 0 0 0 0 0 0 2.1084 -2.2539 1.6580 H 0 0 0 0 0 0 -3.5227 -0.8867 -0.3934 C 0 0 0 0 0 0 -4.3429 -1.4841 -0.5334 H 0 0 0 0 0 0 -3.5995 0.4887 -0.7134 C 0 0 0 0 0 0 -1.2576 0.7448 0.0404 C 0 0 0 0 0 0 1.1372 -1.3961 -0.0123 C 0 0 0 0 0 0 -1.1883 -0.6551 0.2823 C 0 0 0 0 0 0 -2.3334 -1.4612 0.1050 C 0 0 0 0 0 0 -4.7869 1.0472 -1.2383 C 0 0 0 0 0 0 3.7651 3.6172 -0.1739 C 0 0 0 0 0 0 4.4305 3.5683 0.6904 H 0 0 0 0 0 0 4.0838 2.8766 -0.9104 H 0 0 0 0 0 0 3.8482 4.6098 -0.6207 H 0 0 0 0 0 0 2.3033 3.3578 0.2546 C 0 0 0 0 0 0 2.0063 4.1318 0.9676 H 0 0 0 0 0 0 1.6651 3.4457 -0.6285 H 0 0 0 0 0 0 2.1083 1.9581 0.8995 C 0 0 0 0 0 0 2.4109 1.1916 0.1850 H 0 0 0 0 0 0 2.7666 1.8777 1.7692 H 0 0 0 0 0 0 0.6568 1.6764 1.3676 C 0 0 0 0 0 0 0.6381 0.7535 1.9500 H 0 0 0 0 0 0 0.3485 2.4777 2.0434 H 0 0 0 0 0 0 -1.5867 -3.4746 1.9227 N 0 0 0 0 0 0 -2.0223 -4.0409 2.5222 H 0 0 0 0 0 0 -0.7676 -3.0847 2.1386 H 0 0 0 0 0 0 -0.2723 1.6517 0.2769 N 0 0 0 0 0 0 -0.2592 2.4293 -0.3041 H 0 0 0 0 0 0 -5.8919 0.3062 -1.4750 O 0 0 0 0 0 0 -6.6887 0.7436 -1.8421 H 0 0 0 0 0 0 -4.8914 2.2622 -1.5204 O 0 0 0 0 0 0 -3.7115 -3.8222 0.5102 O 0 0 0 0 0 0 -1.4164 -3.9461 -0.6371 O 0 0 0 0 0 0 -0.0453 -1.2922 0.6590 O 0 0 0 0 0 0 -2.2628 -3.1706 0.4610 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 16 2 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 13 19 1 0 0 0 15 20 1 0 0 0 16 18 1 0 0 0 16 37 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 39 1 0 0 0 20 41 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 45 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 42 45 2 0 0 0 43 45 2 0 0 0 M END $$$$ Molecule-288-Clofibrate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 31 31 0 0 0 0 0 0 0 0999 V2000 2.6097 -0.8059 -0.2643 C 0 0 0 0 0 0 2.3076 -1.6934 -0.6575 H 0 0 0 0 0 0 2.1582 1.2958 0.8655 C 0 0 0 0 0 0 1.5031 1.9481 1.3036 H 0 0 0 0 0 0 3.9765 -0.4753 -0.3329 C 0 0 0 0 0 0 4.6322 -1.1266 -0.7716 H 0 0 0 0 0 0 3.5233 1.6311 0.7994 C 0 0 0 0 0 0 3.8450 2.5204 1.1892 H 0 0 0 0 0 0 1.6847 0.0774 0.3373 C 0 0 0 0 0 0 4.4369 0.7442 0.1991 C 0 0 0 0 0 0 -1.9217 -0.6497 0.5111 C 0 0 0 0 0 0 -0.2257 -2.4967 0.8640 C 0 0 0 0 0 0 -0.9822 -3.2644 0.6856 H 0 0 0 0 0 0 0.7345 -2.8974 0.5448 H 0 0 0 0 0 0 -0.1704 -2.3057 1.9380 H 0 0 0 0 0 0 -0.6099 -1.4163 -1.4397 C 0 0 0 0 0 0 0.3096 -1.8814 -1.7901 H 0 0 0 0 0 0 -1.4387 -2.0729 -1.7161 H 0 0 0 0 0 0 -0.7275 -0.4679 -1.9688 H 0 0 0 0 0 0 -3.6906 2.4779 -0.5732 C 0 0 0 0 0 0 -3.6315 2.2513 -1.6393 H 0 0 0 0 0 0 -4.6355 2.9856 -0.3714 H 0 0 0 0 0 0 -2.8676 3.1435 -0.3060 H 0 0 0 0 0 0 -0.5830 -1.1823 0.1013 C 0 0 0 0 0 0 -3.6058 1.1792 0.2474 C 0 0 0 0 0 0 -3.6728 1.4167 1.3125 H 0 0 0 0 0 0 -4.4372 0.5227 -0.0226 H 0 0 0 0 0 0 -2.6589 -1.2533 1.3293 O 0 0 0 0 0 0 -2.3613 0.5240 -0.0261 O 0 0 0 0 0 0 0.3419 -0.1306 0.4623 O 0 0 0 0 0 0 6.0797 1.1417 0.1172 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 24 1 0 0 0 11 28 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 29 1 0 0 0 M END $$$$ Molecule-289-Gatifloxacin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 49 52 0 0 0 0 0 0 0 0999 V2000 1.4111 1.7888 -1.9958 C 0 0 0 0 0 0 1.8233 2.5409 -2.5558 H 0 0 0 0 0 0 2.2241 0.7976 -1.4029 C 0 0 0 0 0 0 0.0238 1.7794 -1.8326 C 0 0 0 0 0 0 1.6319 -0.2204 -0.5914 C 0 0 0 0 0 0 -0.6099 0.7409 -1.1142 C 0 0 0 0 0 0 0.1950 -0.2866 -0.5345 C 0 0 0 0 0 0 4.4632 -0.1733 -1.0425 C 0 0 0 0 0 0 3.8382 -1.1075 -0.1932 C 0 0 0 0 0 0 4.4265 -1.8261 0.2460 H 0 0 0 0 0 0 3.6272 0.8104 -1.6160 C 0 0 0 0 0 0 5.8604 -0.2446 -1.2673 C 0 0 0 0 0 0 -4.7158 2.3115 1.2679 C 0 0 0 0 0 0 -4.1663 2.4305 2.2039 H 0 0 0 0 0 0 -4.7471 3.2739 0.7527 H 0 0 0 0 0 0 -5.7385 2.0110 1.5052 H 0 0 0 0 0 0 1.4072 -1.4222 2.3685 C 0 0 0 0 0 0 0.5870 -1.9992 2.7991 H 0 0 0 0 0 0 1.3909 -0.3334 2.4476 H 0 0 0 0 0 0 2.7877 -2.0641 2.4692 C 0 0 0 0 0 0 3.6026 -1.3578 2.6383 H 0 0 0 0 0 0 2.8125 -3.0333 2.9706 H 0 0 0 0 0 0 2.0643 -2.0167 1.1032 C 0 0 0 0 0 0 1.6417 -2.9719 0.7804 H 0 0 0 0 0 0 -4.0395 1.2393 0.3800 C 0 0 0 0 0 0 -4.0758 0.2949 0.9312 H 0 0 0 0 0 0 -2.5528 1.5876 0.0614 C 0 0 0 0 0 0 -2.4955 2.6391 -0.2362 H 0 0 0 0 0 0 -1.9719 1.4732 0.9827 H 0 0 0 0 0 0 -4.2492 0.0570 -1.7637 C 0 0 0 0 0 0 -4.8578 0.0055 -2.6691 H 0 0 0 0 0 0 -4.2930 -0.9206 -1.2774 H 0 0 0 0 0 0 -2.7883 0.4058 -2.1437 C 0 0 0 0 0 0 -2.3535 -0.4542 -2.6625 H 0 0 0 0 0 0 -2.8176 1.2371 -2.8537 H 0 0 0 0 0 0 -1.6657 -1.8958 0.2511 C 0 0 0 0 0 0 -2.2401 -1.2150 0.8736 H 0 0 0 0 0 0 -2.1621 -2.0553 -0.7042 H 0 0 0 0 0 0 -1.5996 -2.8541 0.7663 H 0 0 0 0 0 0 -0.6513 2.7603 -2.3791 F 0 0 0 0 0 0 -4.8182 1.0903 -0.8723 N 0 0 0 0 0 0 -5.7601 0.7859 -0.6140 H 0 0 0 0 0 0 -1.9736 0.8002 -1.0109 N 0 0 0 0 0 0 2.4943 -1.0834 0.0788 N 0 0 0 0 0 0 6.6454 -1.1599 -0.6548 O 0 0 0 0 0 0 7.6067 -1.1672 -0.8470 H 0 0 0 0 0 0 4.1311 1.7069 -2.3364 O 0 0 0 0 0 0 6.4805 0.5165 -2.0426 O 0 0 0 0 0 0 -0.3425 -1.3987 0.0526 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 3 5 2 0 0 0 3 11 1 0 0 0 4 6 1 0 0 0 4 40 1 0 0 0 5 7 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 11 47 2 0 0 0 12 45 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 43 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 41 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 43 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 36 49 1 0 0 0 41 42 1 0 0 0 45 46 1 0 0 0 M END $$$$ Molecule-290-Metoprolol Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 44 0 0 0 0 0 0 0 0999 V2000 2.6988 -0.6505 0.2607 C 0 0 0 0 0 0 2.9677 -1.6025 -0.0008 H 0 0 0 0 0 0 3.2452 1.5523 1.1300 C 0 0 0 0 0 0 3.9155 2.2287 1.5039 H 0 0 0 0 0 0 1.3560 -0.2573 0.1071 C 0 0 0 0 0 0 0.6813 -0.9272 -0.2651 H 0 0 0 0 0 0 1.9020 1.9435 0.9764 C 0 0 0 0 0 0 1.6184 2.8902 1.2396 H 0 0 0 0 0 0 3.6634 0.2489 0.7726 C 0 0 0 0 0 0 0.9463 1.0457 0.4650 C 0 0 0 0 0 0 -5.4457 -1.8047 -1.0781 C 0 0 0 0 0 0 -5.2542 -1.2555 -2.0003 H 0 0 0 0 0 0 -4.6062 -2.4775 -0.8913 H 0 0 0 0 0 0 -6.3481 -2.4015 -1.2263 H 0 0 0 0 0 0 -6.0457 -1.5897 1.3946 C 0 0 0 0 0 0 -5.2703 -2.3015 1.6868 H 0 0 0 0 0 0 -6.2007 -0.8871 2.2161 H 0 0 0 0 0 0 -6.9787 -2.1335 1.2322 H 0 0 0 0 0 0 5.0816 -0.1772 0.9357 C 0 0 0 0 0 0 5.6407 0.5579 1.5216 H 0 0 0 0 0 0 5.1098 -1.1160 1.4954 H 0 0 0 0 0 0 -5.6318 -0.8268 0.1116 C 0 0 0 0 0 0 -6.4397 -0.1271 -0.1290 H 0 0 0 0 0 0 -2.7355 1.7412 -0.0703 C 0 0 0 0 0 0 -2.8527 2.0933 0.9584 H 0 0 0 0 0 0 -4.0470 1.0391 -0.5064 C 0 0 0 0 0 0 -4.8571 1.7736 -0.4896 H 0 0 0 0 0 0 -3.9319 0.6783 -1.5307 H 0 0 0 0 0 0 5.8145 -0.3647 -0.4138 C 0 0 0 0 0 0 5.3133 -1.1403 -1.0008 H 0 0 0 0 0 0 5.7877 0.5777 -0.9703 H 0 0 0 0 0 0 -1.4954 0.8120 -0.1326 C 0 0 0 0 0 0 -1.6653 -0.0706 0.4890 H 0 0 0 0 0 0 -1.3286 0.4922 -1.1641 H 0 0 0 0 0 0 7.9805 -0.9494 -1.3242 C 0 0 0 0 0 0 7.5783 -1.7533 -1.9447 H 0 0 0 0 0 0 8.0530 -0.0325 -1.9137 H 0 0 0 0 0 0 8.9850 -1.2321 -1.0083 H 0 0 0 0 0 0 -4.3804 -0.0814 0.4073 N 0 0 0 0 0 0 -4.4966 0.3329 1.3357 H 0 0 0 0 0 0 -2.5346 2.8919 -0.8950 O 0 0 0 0 0 0 -2.3744 2.5466 -1.7985 H 0 0 0 0 0 0 -0.3327 1.5015 0.3498 O 0 0 0 0 0 0 7.1776 -0.7491 -0.1478 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 19 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 24 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 39 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 44 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 35 44 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 M END $$$$ Molecule-291-Minoxidil Cerius2 10300711153D 1 1.00000 30 31 0 0 0 0 0 0 0 0999 V2000 -2.5320 1.1697 -1.1647 N 0 0 0 0 0 0 -1.4629 0.5282 -0.6677 C 0 0 0 0 0 0 -0.2554 1.1871 -0.3716 C 0 0 0 0 0 0 0.8135 0.4238 0.1510 C 0 0 0 0 0 0 0.6297 -0.9132 0.3328 N 0 0 0 0 0 0 -0.5423 -1.5299 0.0392 C 0 0 0 0 0 0 -0.6761 -2.8478 0.2375 N 0 0 0 0 0 0 -1.5826 -0.8065 -0.4573 N 0 3 0 0 0 0 -2.7259 -1.3763 -0.7482 O 0 5 0 0 0 0 2.0196 0.9743 0.4683 N 0 0 0 0 0 0 2.1322 2.1927 1.2462 C 0 0 0 0 0 0 2.9278 3.2648 0.4570 C 0 0 0 0 0 0 4.2900 2.7030 -0.0297 C 0 0 0 0 0 0 4.1023 1.3628 -0.7892 C 0 0 0 0 0 0 3.2568 0.3552 0.0345 C 0 0 0 0 0 0 -2.5175 2.1209 -1.3411 H 0 0 0 0 0 0 -3.3292 0.6394 -1.3428 H 0 0 0 0 0 0 -0.1533 2.1899 -0.5401 H 0 0 0 0 0 0 0.0537 -3.3756 0.5905 H 0 0 0 0 0 0 -1.5303 -3.2548 0.0150 H 0 0 0 0 0 0 1.1608 2.6088 1.5294 H 0 0 0 0 0 0 2.6585 1.9695 2.1793 H 0 0 0 0 0 0 2.3388 3.5857 -0.4067 H 0 0 0 0 0 0 3.0970 4.1370 1.0931 H 0 0 0 0 0 0 4.7727 3.4315 -0.6865 H 0 0 0 0 0 0 4.9444 2.5420 0.8320 H 0 0 0 0 0 0 3.5985 1.5563 -1.7406 H 0 0 0 0 0 0 5.0797 0.9262 -1.0086 H 0 0 0 0 0 0 3.8256 0.0331 0.9119 H 0 0 0 0 0 0 3.0901 -0.5321 -0.5853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 2 2 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 10 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 M CHG 2 8 1 9 -1 M END $$$$ Molecule-292-Progesterone Cerius2 10300711153D 1 1.00000 53 56 0 0 0 0 0 0 0 0999 V2000 -1.6398 1.0622 -0.3027 C 0 0 0 0 0 0 -0.2443 1.7708 -0.3998 C 0 0 0 0 0 0 0.8668 0.8526 -1.0012 C 0 0 0 0 0 0 0.9878 -0.5318 -0.2716 C 0 0 0 0 0 0 -0.4154 -1.2497 -0.1652 C 0 0 0 0 0 0 -0.3173 -2.6665 0.5050 C 0 0 0 0 0 0 1.0782 -3.0494 1.0632 C 0 0 0 0 0 0 2.2264 -2.6740 0.1852 C 0 0 0 0 0 0 3.4356 -3.3900 0.3358 C 0 0 0 0 0 0 4.6295 -2.9886 -0.2816 C 0 0 0 0 0 0 5.6438 -3.7162 -0.1772 O 0 0 0 0 0 0 4.7366 -1.7278 -1.0452 C 0 0 0 0 0 0 3.5194 -0.7834 -0.8283 C 0 0 0 0 0 0 2.1244 -1.5164 -0.7862 C 0 0 0 0 0 0 -1.4305 -0.2654 0.5099 C 0 0 0 0 0 0 -2.8677 -0.7295 0.8365 C 0 0 0 0 0 0 -3.6625 0.5903 1.0195 C 0 0 0 0 0 0 -2.7032 1.7618 0.6211 C 0 0 0 0 0 0 -3.3411 2.9780 0.0990 C 0 0 0 0 0 0 1.8089 -2.0918 -2.2122 C 0 0 0 0 0 0 -2.2280 0.8790 -1.7579 C 0 0 0 0 0 0 1.2775 -0.2630 0.7526 H 0 0 0 0 0 0 -0.9854 -0.0248 1.4869 H 0 0 0 0 0 0 -0.7831 -1.4289 -1.1763 H 0 0 0 0 0 0 -2.2091 2.0700 1.5511 H 0 0 0 0 0 0 -0.3199 2.6732 -1.0117 H 0 0 0 0 0 0 0.0777 2.0880 0.5967 H 0 0 0 0 0 0 0.6826 0.6993 -2.0648 H 0 0 0 0 0 0 1.8073 1.4007 -0.9161 H 0 0 0 0 0 0 -1.0337 -2.7666 1.3218 H 0 0 0 0 0 0 -0.5930 -3.4253 -0.2347 H 0 0 0 0 0 0 1.2188 -2.5382 2.0195 H 0 0 0 0 0 0 1.0776 -4.1251 1.2654 H 0 0 0 0 0 0 3.4596 -4.2252 0.9277 H 0 0 0 0 0 0 5.6437 -1.2011 -0.7366 H 0 0 0 0 0 0 4.8420 -1.9723 -2.1045 H 0 0 0 0 0 0 3.6740 -0.2580 0.1201 H 0 0 0 0 0 0 3.5366 -0.0316 -1.6216 H 0 0 0 0 0 0 -3.2758 -1.3240 0.0143 H 0 0 0 0 0 0 -2.9008 -1.3293 1.7500 H 0 0 0 0 0 0 -4.5544 0.5539 0.3880 H 0 0 0 0 0 0 -3.9911 0.7048 2.0569 H 0 0 0 0 0 0 -4.5009 2.9615 -0.2924 O 0 0 0 0 0 0 2.5933 -2.7690 -2.5534 H 0 0 0 0 0 0 0.8812 -2.6629 -2.2258 H 0 0 0 0 0 0 1.7234 -1.2886 -2.9452 H 0 0 0 0 0 0 -3.2013 0.3883 -1.7479 H 0 0 0 0 0 0 -2.3573 1.8500 -2.2395 H 0 0 0 0 0 0 -1.5792 0.2915 -2.4033 H 0 0 0 0 0 0 -2.6418 4.2421 -0.0187 C 0 0 0 0 0 0 -3.2656 5.0521 0.3651 H 0 0 0 0 0 0 -1.7072 4.2449 0.5443 H 0 0 0 0 0 0 -2.4191 4.4384 -1.0687 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 4 1 0 0 0 14 8 1 0 0 0 15 1 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 1 1 0 0 0 18 19 1 0 0 0 19 43 2 0 0 0 20 14 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 1 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 4 1 0 0 0 23 15 1 0 0 0 24 5 1 0 0 0 25 18 1 0 0 0 50 19 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 M END $$$$ Molecule-293-Torsemide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 44 45 0 0 0 0 0 0 0 0999 V2000 -3.3353 1.2339 1.5782 C 0 0 0 0 0 0 -3.6672 1.1932 2.5445 H 0 0 0 0 0 0 -3.5217 2.4029 0.8199 C 0 0 0 0 0 0 -3.9967 3.2010 1.2491 H 0 0 0 0 0 0 -2.4056 1.3478 -1.0680 C 0 0 0 0 0 0 -2.0607 1.3915 -2.0315 H 0 0 0 0 0 0 -2.6886 0.1218 1.0119 C 0 0 0 0 0 0 -2.5461 -0.7103 1.5873 H 0 0 0 0 0 0 -2.8477 -2.8301 -0.2640 C 0 0 0 0 0 0 -3.7188 -2.3006 -0.1889 H 0 0 0 0 0 0 -3.0552 2.4751 -0.5123 C 0 0 0 0 0 0 -2.2296 0.1598 -0.3254 C 0 0 0 0 0 0 -1.6422 -2.1972 -0.6470 C 0 0 0 0 0 0 -0.4681 -2.9802 -0.7786 C 0 0 0 0 0 0 -2.8535 -4.2091 0.0032 C 0 0 0 0 0 0 -3.7138 -4.6788 0.2889 H 0 0 0 0 0 0 -0.5352 -4.3631 -0.5038 C 0 0 0 0 0 0 0.2880 -4.9653 -0.5798 H 0 0 0 0 0 0 2.5743 -0.4292 -0.0544 C 0 0 0 0 0 0 -3.2341 3.6995 -1.3282 C 0 0 0 0 0 0 -2.2587 4.0871 -1.6281 H 0 0 0 0 0 0 -3.8107 3.4630 -2.2244 H 0 0 0 0 0 0 -3.7610 4.4867 -0.7836 H 0 0 0 0 0 0 5.2449 0.6221 1.2598 C 0 0 0 0 0 0 5.2420 -0.1931 1.9862 H 0 0 0 0 0 0 5.5174 0.2186 0.2835 H 0 0 0 0 0 0 6.0059 1.3456 1.5590 H 0 0 0 0 0 0 3.7878 2.4731 0.2021 C 0 0 0 0 0 0 4.0119 2.1312 -0.8094 H 0 0 0 0 0 0 2.7913 2.9196 0.2071 H 0 0 0 0 0 0 4.5108 3.2449 0.4739 H 0 0 0 0 0 0 3.8508 1.2998 1.2144 C 0 0 0 0 0 0 3.6828 1.7338 2.2051 H 0 0 0 0 0 0 2.7885 0.3543 1.0216 N 0 0 0 0 0 0 2.1488 0.2682 1.7440 H 0 0 0 0 0 0 1.5004 -1.2242 0.0122 N 0 0 0 0 0 0 0.9513 -1.2022 0.8065 H 0 0 0 0 0 0 -1.7091 -4.9232 -0.1242 N 0 0 0 0 0 0 -1.5873 -0.8709 -0.9340 N 0 0 0 0 0 0 -1.0019 -0.6281 -1.6698 H 0 0 0 0 0 0 3.3211 -0.4211 -1.0581 O 0 0 0 0 0 0 0.8448 -1.3997 -2.5616 O 0 0 0 0 0 0 2.1788 -3.3528 -1.4443 O 0 0 0 0 0 0 1.0492 -2.2530 -1.2320 S 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 12 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 9 15 1 0 0 0 11 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 17 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 38 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 34 1 0 0 0 19 36 1 0 0 0 19 41 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 44 1 0 0 0 39 40 1 0 0 0 42 44 2 0 0 0 43 44 2 0 0 0 M END $$$$ Molecule-294-Trapidil Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 30 31 0 0 0 0 0 0 0 0999 V2000 -0.9465 1.3242 0.7560 C 0 0 0 0 0 0 -0.4195 2.0497 1.2468 H 0 0 0 0 0 0 -2.3488 1.4339 0.5914 C 0 0 0 0 0 0 -0.2788 0.1897 0.2377 C 0 0 0 0 0 0 -2.3634 -0.6278 -0.5417 C 0 0 0 0 0 0 -1.7711 -2.4370 -1.4470 C 0 0 0 0 0 0 -1.7877 -3.3291 -1.9429 H 0 0 0 0 0 0 -3.1200 2.5840 1.1001 C 0 0 0 0 0 0 -3.6243 3.0802 0.2693 H 0 0 0 0 0 0 -3.8706 2.2337 1.8105 H 0 0 0 0 0 0 -2.4831 3.3144 1.6029 H 0 0 0 0 0 0 2.4303 -2.0362 0.6785 C 0 0 0 0 0 0 3.3244 -1.6260 0.2072 H 0 0 0 0 0 0 2.7427 -2.7525 1.4407 H 0 0 0 0 0 0 1.8449 -2.5646 -0.0744 H 0 0 0 0 0 0 1.9655 0.5309 -1.8895 C 0 0 0 0 0 0 2.6762 1.1649 -2.4228 H 0 0 0 0 0 0 2.2596 -0.5115 -2.0215 H 0 0 0 0 0 0 0.9757 0.6764 -2.3259 H 0 0 0 0 0 0 1.5880 -0.9147 1.3295 C 0 0 0 0 0 0 0.7816 -1.3971 1.8937 H 0 0 0 0 0 0 2.2087 -0.3915 2.0621 H 0 0 0 0 0 0 1.9544 0.9011 -0.3888 C 0 0 0 0 0 0 2.9811 0.8379 -0.0167 H 0 0 0 0 0 0 1.6587 1.9496 -0.2890 H 0 0 0 0 0 0 -1.0305 -0.7543 -0.3978 N 0 0 0 0 0 0 -3.0266 0.4477 -0.0579 N 0 0 0 0 0 0 -2.8536 -1.6823 -1.2015 N 0 0 0 0 0 0 -0.6600 -1.8627 -0.9541 N 0 0 0 0 0 0 1.0694 0.0535 0.3844 N 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 3 8 1 0 0 0 3 27 2 0 0 0 4 26 1 0 0 0 4 30 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 30 1 0 0 0 26 29 1 0 0 0 M END $$$$ Molecule-295-Cotinine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 25 26 0 0 0 0 0 0 0 0999 V2000 -0.9490 1.3517 4.2873 C 0 0 0 0 0 0 -1.6087 1.6287 5.0174 H 0 0 0 0 0 0 -1.3945 1.1061 2.9758 C 0 0 0 0 0 0 -2.3902 1.2068 2.7665 H 0 0 0 0 0 0 -0.4839 0.7221 1.9610 C 0 0 0 0 0 0 0.4179 1.2092 4.5792 C 0 0 0 0 0 0 0.7682 1.3814 5.5233 H 0 0 0 0 0 0 0.8779 0.5957 2.3254 C 0 0 0 0 0 0 1.5832 0.3201 1.6395 H 0 0 0 0 0 0 -3.1320 -0.0379 0.0318 C 0 0 0 0 0 0 -3.0540 1.3778 -0.3107 C 0 0 0 0 0 0 -3.6730 1.9600 0.3759 H 0 0 0 0 0 0 -3.3827 1.5445 -1.3393 H 0 0 0 0 0 0 -1.5570 1.6995 -0.1382 C 0 0 0 0 0 0 -1.0979 1.8426 -1.1216 H 0 0 0 0 0 0 -1.4195 2.6222 0.4335 H 0 0 0 0 0 0 -0.9397 0.4543 0.5594 C 0 0 0 0 0 0 -0.0975 0.1088 -0.0519 H 0 0 0 0 0 0 -1.7544 -1.9140 0.8751 C 0 0 0 0 0 0 -1.4836 -1.9728 1.9308 H 0 0 0 0 0 0 -2.6402 -2.5344 0.7220 H 0 0 0 0 0 0 -0.9423 -2.3382 0.2817 H 0 0 0 0 0 0 1.2793 0.8392 3.5993 N 0 0 0 0 0 0 -1.9686 -0.5417 0.4959 N 0 0 0 0 0 0 -4.1963 -0.6858 -0.0944 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 8 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 23 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 24 1 0 0 0 M END $$$$ Molecule-296-Gallopamil Cerius2 10300711153D 1 1.00000 75 76 0 0 0 0 0 0 0 0999 V2000 -4.6118 2.4565 1.4493 C 0 0 0 0 0 0 -3.2113 2.3611 1.7269 O 0 0 0 0 0 0 -2.3246 1.3593 1.4501 C 0 0 0 0 0 0 -1.0068 1.6116 1.8776 C 0 0 0 0 0 0 0.0150 0.6722 1.6630 C 0 0 0 0 0 0 -0.2567 -0.5489 1.0087 C 0 0 0 0 0 0 0.8332 -1.5407 0.7860 C 0 0 0 0 0 0 1.8573 -1.0739 -0.2878 C 0 0 0 0 0 0 3.0030 -2.0103 -0.5219 N 0 0 0 0 0 0 2.6414 -3.2812 -1.2179 C 0 0 0 0 0 0 3.9611 -2.1628 0.6223 C 0 0 0 0 0 0 5.4399 -2.2894 0.1618 C 0 0 0 0 0 0 5.9922 -1.0053 -0.5287 C 0 0 0 0 0 0 7.3684 -1.0276 -1.3349 C 0 0 0 0 0 0 7.4048 0.2768 -1.8464 C 0 0 0 0 0 0 7.4295 1.3453 -2.2692 N 0 0 0 0 0 0 7.4044 -1.9526 -2.6487 C 0 0 0 0 0 0 6.1034 -1.8936 -3.5164 C 0 0 0 0 0 0 7.8160 -3.4513 -2.4992 C 0 0 0 0 0 0 8.5724 -1.2521 -0.4043 C 0 0 0 0 0 0 9.6354 -0.3201 -0.2177 C 0 0 0 0 0 0 10.7178 -0.5358 0.6657 C 0 0 0 0 0 0 11.7101 0.3913 0.8161 O 0 0 0 0 0 0 11.8917 1.6700 0.1957 C 0 0 0 0 0 0 10.7741 -1.7404 1.4108 C 0 0 0 0 0 0 11.7614 -2.0623 2.3037 O 0 0 0 0 0 0 12.9271 -1.3434 2.7178 C 0 0 0 0 0 0 9.7557 -2.7041 1.2421 C 0 0 0 0 0 0 9.8360 -3.8662 1.9587 O 0 0 0 0 0 0 8.9582 -4.9977 1.9824 C 0 0 0 0 0 0 8.6960 -2.4486 0.3464 C 0 0 0 0 0 0 -1.5809 -0.8015 0.5817 C 0 0 0 0 0 0 -2.6211 0.1351 0.7923 C 0 0 0 0 0 0 -3.8992 -0.1098 0.3784 O 0 0 0 0 0 0 -4.4479 -1.2482 -0.2956 C 0 0 0 0 0 0 -4.7904 2.4104 0.3739 H 0 0 0 0 0 0 -5.1541 1.6521 1.9487 H 0 0 0 0 0 0 -4.9799 3.4116 1.8243 H 0 0 0 0 0 0 -0.7855 2.4902 2.3529 H 0 0 0 0 0 0 0.9606 0.8854 1.9912 H 0 0 0 0 0 0 1.3441 -1.7168 1.7354 H 0 0 0 0 0 0 0.4147 -2.4989 0.4703 H 0 0 0 0 0 0 1.3297 -0.9136 -1.2328 H 0 0 0 0 0 0 2.2687 -0.1018 -0.0028 H 0 0 0 0 0 0 3.5332 -3.7920 -1.5805 H 0 0 0 0 0 0 2.1080 -3.9581 -0.5479 H 0 0 0 0 0 0 2.0110 -3.0804 -2.0864 H 0 0 0 0 0 0 3.9076 -1.3007 1.2947 H 0 0 0 0 0 0 3.6938 -3.0401 1.2194 H 0 0 0 0 0 0 6.0221 -2.4922 1.0622 H 0 0 0 0 0 0 5.5277 -3.1458 -0.5000 H 0 0 0 0 0 0 5.1915 -0.6597 -1.1935 H 0 0 0 0 0 0 6.0643 -0.2542 0.2689 H 0 0 0 0 0 0 8.2004 -1.5654 -3.3018 H 0 0 0 0 0 0 5.8103 -0.8631 -3.7226 H 0 0 0 0 0 0 6.2585 -2.3833 -4.4806 H 0 0 0 0 0 0 5.2770 -2.3946 -3.0109 H 0 0 0 0 0 0 7.8218 -3.9479 -3.4727 H 0 0 0 0 0 0 8.8293 -3.5400 -2.1063 H 0 0 0 0 0 0 7.1314 -3.9996 -1.8565 H 0 0 0 0 0 0 9.6386 0.5546 -0.7376 H 0 0 0 0 0 0 12.8111 2.1163 0.5750 H 0 0 0 0 0 0 11.9766 1.5595 -0.8867 H 0 0 0 0 0 0 11.0569 2.3311 0.4344 H 0 0 0 0 0 0 12.6457 -0.3947 3.1774 H 0 0 0 0 0 0 13.4643 -1.9424 3.4530 H 0 0 0 0 0 0 13.5849 -1.1623 1.8664 H 0 0 0 0 0 0 9.3539 -5.7336 2.6825 H 0 0 0 0 0 0 7.9619 -4.6994 2.3129 H 0 0 0 0 0 0 8.8972 -5.4528 0.9924 H 0 0 0 0 0 0 8.0025 -3.1793 0.2369 H 0 0 0 0 0 0 -1.7903 -1.6810 0.1075 H 0 0 0 0 0 0 -3.9612 -1.3894 -1.2620 H 0 0 0 0 0 0 -4.3265 -2.1458 0.3130 H 0 0 0 0 0 0 -5.5120 -1.0783 -0.4608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 20 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 54 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 58 1 0 0 0 19 59 1 0 0 0 19 60 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 25 2 0 0 0 23 24 1 0 0 0 24 62 1 0 0 0 24 63 1 0 0 0 24 64 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 27 67 1 0 0 0 28 29 1 0 0 0 28 31 2 0 0 0 29 30 1 0 0 0 30 68 1 0 0 0 30 69 1 0 0 0 30 70 1 0 0 0 31 20 1 0 0 0 31 71 1 0 0 0 32 33 2 0 0 0 32 72 1 0 0 0 33 3 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 73 1 0 0 0 35 74 1 0 0 0 35 75 1 0 0 0 M END $$$$ Molecule-297-Gliclazide Cerius2 10300711153D 1 1.00000 43 45 0 0 0 0 0 0 0 0999 V2000 -8.1512 3.6915 1.0364 C 0 0 0 0 0 0 -7.6711 2.2958 1.1636 C 0 0 0 0 0 0 -7.9337 1.3294 0.1660 C 0 0 0 0 0 0 -7.4661 0.0097 0.3049 C 0 0 0 0 0 0 -6.7253 -0.3702 1.4451 C 0 0 0 0 0 0 -6.4620 0.5915 2.4445 C 0 0 0 0 0 0 -6.9310 1.9104 2.3040 C 0 0 0 0 0 0 -6.1344 -2.0072 1.5963 S 0 0 0 0 0 0 -7.3362 -3.0283 1.4020 O 0 0 0 0 0 0 -5.4575 -2.3091 3.0034 O 0 0 0 0 0 0 -5.0479 -2.3921 0.3805 N 0 0 0 0 0 0 -3.9741 -1.6411 0.1027 C 0 0 0 0 0 0 -3.7262 -0.5969 0.7474 O 0 0 0 0 0 0 -3.1845 -2.0620 -0.9063 N 0 0 0 0 0 0 -2.0570 -1.4452 -1.3712 N 0 0 0 0 0 0 -2.2512 -0.1672 -2.1196 C 0 0 0 0 0 0 -0.8480 0.4455 -2.0046 C 0 0 0 0 0 0 -0.5173 1.9441 -2.0944 C 0 0 0 0 0 0 0.7831 2.0386 -1.2390 C 0 0 0 0 0 0 0.9007 0.7212 -0.4127 C 0 0 0 0 0 0 -0.5145 0.1357 -0.5452 C 0 0 0 0 0 0 -0.8762 -1.3559 -0.4570 C 0 0 0 0 0 0 -8.8077 3.9337 1.8744 H 0 0 0 0 0 0 -7.3001 4.3750 1.0447 H 0 0 0 0 0 0 -8.7075 3.8522 0.1107 H 0 0 0 0 0 0 -8.4675 1.5795 -0.6704 H 0 0 0 0 0 0 -7.6706 -0.6695 -0.4334 H 0 0 0 0 0 0 -5.9255 0.3428 3.2800 H 0 0 0 0 0 0 -6.7275 2.5912 3.0409 H 0 0 0 0 0 0 -5.2129 -3.1951 -0.1309 H 0 0 0 0 0 0 -3.4492 -2.8819 -1.3493 H 0 0 0 0 0 0 -2.5217 -0.3590 -3.1600 H 0 0 0 0 0 0 -3.0031 0.4793 -1.6568 H 0 0 0 0 0 0 -0.1836 -0.0958 -2.6967 H 0 0 0 0 0 0 -0.3509 2.2557 -3.1287 H 0 0 0 0 0 0 -1.3191 2.5481 -1.6588 H 0 0 0 0 0 0 1.6586 2.1532 -1.8840 H 0 0 0 0 0 0 0.7292 2.9049 -0.5736 H 0 0 0 0 0 0 1.6458 0.0490 -0.8497 H 0 0 0 0 0 0 1.1571 0.9150 0.6320 H 0 0 0 0 0 0 -1.0997 -1.6474 0.5728 H 0 0 0 0 0 0 -0.0683 -1.9834 -0.8412 H 0 0 0 0 0 0 -1.1764 0.6821 0.1452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 2 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 17 1 0 0 0 21 22 1 0 0 0 22 15 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 43 21 1 0 0 0 M END $$$$ Molecule-298-Oxazepam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 31 33 0 0 0 0 0 0 0 0999 V2000 4.3721 0.2268 0.2572 C 0 0 0 0 0 0 5.3837 0.1464 0.3832 H 0 0 0 0 0 0 3.8534 0.8902 -0.8680 C 0 0 0 0 0 0 4.4886 1.2931 -1.5609 H 0 0 0 0 0 0 3.4984 -0.3245 1.2099 C 0 0 0 0 0 0 3.8753 -0.8045 2.0306 H 0 0 0 0 0 0 2.4613 0.9988 -1.0426 C 0 0 0 0 0 0 2.1087 1.4813 -1.8738 H 0 0 0 0 0 0 2.1063 -0.2138 1.0362 C 0 0 0 0 0 0 1.4924 -0.6150 1.7504 H 0 0 0 0 0 0 -0.3036 -1.8520 -0.3908 C 0 0 0 0 0 0 0.5918 -1.9988 -0.8656 H 0 0 0 0 0 0 -2.7771 -1.5254 0.8771 C 0 0 0 0 0 0 -3.6866 -1.4286 1.3377 H 0 0 0 0 0 0 -2.3302 -2.8129 0.5408 C 0 0 0 0 0 0 -2.9109 -3.6250 0.7637 H 0 0 0 0 0 0 1.5626 0.4446 -0.0962 C 0 0 0 0 0 0 -0.7186 -0.5409 -0.0337 C 0 0 0 0 0 0 -2.0022 -0.3835 0.5755 C 0 0 0 0 0 0 -1.0957 -2.9785 -0.1056 C 0 0 0 0 0 0 0.1618 0.5505 -0.2732 C 0 0 0 0 0 0 -2.4298 1.9916 0.3132 C 0 0 0 0 0 0 -1.6110 2.1957 -0.9029 C 0 0 0 0 0 0 -1.5826 3.2578 -1.1574 H 0 0 0 0 0 0 -2.5769 0.7968 0.9252 N 0 0 0 0 0 0 -3.1977 0.7826 1.6704 H 0 0 0 0 0 0 -0.2785 1.7744 -0.6590 N 0 0 0 0 0 0 -2.1367 1.4820 -2.0240 O 0 0 0 0 0 0 -3.0438 1.8314 -2.1542 H 0 0 0 0 0 0 -3.0515 2.9536 0.8174 O 0 0 0 0 0 0 -0.5631 -4.5281 -0.5322 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 17 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 20 2 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 25 1 0 0 0 20 31 1 0 0 0 21 27 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 30 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 28 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 M END $$$$ Molecule-299-Risperidone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 57 61 0 0 0 0 0 0 0 0999 V2000 6.1740 -0.2127 0.1837 C 0 0 0 0 0 0 7.3820 0.4504 0.0070 C 0 0 0 0 0 0 6.1315 -1.5060 0.7393 C 0 0 0 0 0 0 5.2462 -1.9986 0.8710 H 0 0 0 0 0 0 8.6020 -0.1382 0.3734 C 0 0 0 0 0 0 9.4803 0.3647 0.2360 H 0 0 0 0 0 0 7.3504 -2.1133 1.1140 C 0 0 0 0 0 0 7.3440 -3.0522 1.5198 H 0 0 0 0 0 0 8.5782 -1.4339 0.9324 C 0 0 0 0 0 0 5.1971 0.6622 -0.2842 C 0 0 0 0 0 0 -2.7779 -0.3338 0.1181 C 0 0 0 0 0 0 -3.3708 -1.5660 -0.2677 C 0 0 0 0 0 0 -5.5136 -0.5338 -0.3923 C 0 0 0 0 0 0 -3.6489 0.7844 0.2292 C 0 0 0 0 0 0 -2.6272 -2.8336 -0.4469 C 0 0 0 0 0 0 -3.2815 -3.6372 -0.7929 H 0 0 0 0 0 0 -1.8367 -2.7007 -1.1872 H 0 0 0 0 0 0 -2.1876 -3.1446 0.5018 H 0 0 0 0 0 0 -1.3104 -0.1870 0.3857 C 0 0 0 0 0 0 -1.1779 0.3962 1.2997 H 0 0 0 0 0 0 -0.8374 -1.1513 0.5741 H 0 0 0 0 0 0 -6.9642 -0.6931 -0.6498 C 0 0 0 0 0 0 -7.2455 -1.7484 -0.7037 H 0 0 0 0 0 0 -7.1905 -0.2338 -1.6149 H 0 0 0 0 0 0 -7.7796 0.0202 0.4630 C 0 0 0 0 0 0 -7.8014 -0.6293 1.3435 H 0 0 0 0 0 0 -8.8125 0.1351 0.1228 H 0 0 0 0 0 0 -7.2006 1.4128 0.8751 C 0 0 0 0 0 0 -7.9566 2.1888 0.7257 H 0 0 0 0 0 0 -6.9590 1.3950 1.9420 H 0 0 0 0 0 0 2.9801 1.5285 0.5242 C 0 0 0 0 0 0 3.3652 1.5301 1.5487 H 0 0 0 0 0 0 3.1593 2.5222 0.1013 H 0 0 0 0 0 0 3.1839 0.4635 -1.7967 C 0 0 0 0 0 0 3.7284 1.1865 -2.4120 H 0 0 0 0 0 0 3.3669 -0.5261 -2.2265 H 0 0 0 0 0 0 3.7249 0.4669 -0.3312 C 0 0 0 0 0 0 3.4901 -0.5092 0.1048 H 0 0 0 0 0 0 -0.5593 0.4930 -0.7924 C 0 0 0 0 0 0 -0.8270 -0.0558 -1.7007 H 0 0 0 0 0 0 -0.9101 1.5220 -0.9164 H 0 0 0 0 0 0 -5.9136 1.8043 0.0936 C 0 0 0 0 0 0 -6.1967 2.1187 -0.9156 H 0 0 0 0 0 0 -5.4702 2.6762 0.5829 H 0 0 0 0 0 0 1.4470 1.2538 0.5449 C 0 0 0 0 0 0 1.2278 0.6693 1.4418 H 0 0 0 0 0 0 0.9260 2.2120 0.6384 H 0 0 0 0 0 0 1.6657 0.7961 -1.9046 C 0 0 0 0 0 0 1.5379 1.8586 -2.1380 H 0 0 0 0 0 0 1.2557 0.2271 -2.7443 H 0 0 0 0 0 0 9.6953 -2.0074 1.2832 F 0 0 0 0 0 0 5.8411 1.7719 -0.7052 N 0 0 0 0 0 0 -4.7041 -1.6112 -0.5027 N 0 0 0 0 0 0 -4.9963 0.6806 -0.0205 N 0 0 0 0 0 0 0.9325 0.4811 -0.6387 N 0 0 0 0 0 0 7.1354 1.6593 -0.5387 O 0 0 0 0 0 0 -3.1632 1.8932 0.5623 O 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 10 1 0 0 0 2 5 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 51 1 0 0 0 10 37 1 0 0 0 10 52 2 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 11 19 1 0 0 0 12 15 1 0 0 0 12 53 1 0 0 0 13 22 1 0 0 0 13 53 2 0 0 0 13 54 1 0 0 0 14 54 1 0 0 0 14 57 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 42 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 31 45 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 48 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 55 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 54 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 55 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 55 1 0 0 0 52 56 1 0 0 0 M END $$$$ Molecule-300-Antipyrine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 26 27 0 0 0 0 0 0 0 0999 V2000 3.8912 0.1221 0.2097 C 0 0 0 0 0 0 4.9098 0.0315 0.2104 H 0 0 0 0 0 0 3.1040 -0.7794 0.9492 C 0 0 0 0 0 0 3.5506 -1.5246 1.4886 H 0 0 0 0 0 0 3.2765 1.1492 -0.5297 C 0 0 0 0 0 0 3.8485 1.8056 -1.0661 H 0 0 0 0 0 0 1.7019 -0.6541 0.9482 C 0 0 0 0 0 0 1.1382 -1.3105 1.4937 H 0 0 0 0 0 0 1.8742 1.2731 -0.5313 C 0 0 0 0 0 0 1.4368 2.0219 -1.0735 H 0 0 0 0 0 0 1.0733 0.3704 0.2049 C 0 0 0 0 0 0 -2.2835 1.3319 0.6095 C 0 0 0 0 0 0 -3.0328 1.9524 0.9192 H 0 0 0 0 0 0 -2.4163 0.1033 -0.0217 C 0 0 0 0 0 0 -0.9266 1.5523 0.7399 C 0 0 0 0 0 0 -3.7025 -0.5369 -0.3651 C 0 0 0 0 0 0 -3.7711 -1.5069 0.1286 H 0 0 0 0 0 0 -4.5484 0.0753 -0.0468 H 0 0 0 0 0 0 -3.7647 -0.6792 -1.4445 H 0 0 0 0 0 0 -0.9009 -1.6151 -0.9335 C 0 0 0 0 0 0 -1.3782 -1.6142 -1.9152 H 0 0 0 0 0 0 0.1631 -1.7873 -1.0916 H 0 0 0 0 0 0 -1.2958 -2.4472 -0.3480 H 0 0 0 0 0 0 -0.2824 0.4881 0.2099 N 0 0 0 0 0 0 -1.1659 -0.3714 -0.2566 N 0 0 0 0 0 0 -0.4219 2.5672 1.2746 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 15 24 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 25 1 0 0 0 24 25 1 0 0 0 M END $$$$ Molecule-301-Chlorpromazine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 40 42 0 0 0 0 0 0 0 0999 V2000 0.5646 3.6853 1.7639 C 0 0 0 0 0 0 -0.1035 4.2026 2.3403 H 0 0 0 0 0 0 1.7703 4.2901 1.3755 C 0 0 0 0 0 0 1.9789 5.2488 1.6641 H 0 0 0 0 0 0 0.2784 2.3676 1.3639 C 0 0 0 0 0 0 -0.5947 1.9529 1.6809 H 0 0 0 0 0 0 1.7103 -1.9244 0.5426 C 0 0 0 0 0 0 0.7848 -2.2271 0.8445 H 0 0 0 0 0 0 2.6910 3.5735 0.5938 C 0 0 0 0 0 0 3.5690 4.0224 0.3206 H 0 0 0 0 0 0 4.2827 -1.1491 -0.2644 C 0 0 0 0 0 0 5.2238 -0.8780 -0.5599 H 0 0 0 0 0 0 4.0430 -2.4765 0.1269 C 0 0 0 0 0 0 4.8091 -3.1536 0.1139 H 0 0 0 0 0 0 1.1815 1.6277 0.5607 C 0 0 0 0 0 0 1.9267 -0.5793 0.1505 C 0 0 0 0 0 0 2.4055 2.2514 0.1942 C 0 0 0 0 0 0 3.2365 -0.2048 -0.2518 C 0 0 0 0 0 0 2.7552 -2.8679 0.5320 C 0 0 0 0 0 0 -1.4820 -0.4430 0.5512 C 0 0 0 0 0 0 -2.0900 0.4157 0.8386 H 0 0 0 0 0 0 -1.0209 -0.8167 1.4682 H 0 0 0 0 0 0 -0.3765 0.0092 -0.4524 C 0 0 0 0 0 0 -0.2281 -0.7753 -1.2028 H 0 0 0 0 0 0 -0.7546 0.8640 -1.0228 H 0 0 0 0 0 0 -2.4246 -1.5471 -0.0029 C 0 0 0 0 0 0 -1.8243 -2.4598 -0.0719 H 0 0 0 0 0 0 -3.2172 -1.7414 0.7267 H 0 0 0 0 0 0 -3.5548 -2.4434 -2.0342 C 0 0 0 0 0 0 -4.3868 -2.8814 -1.4767 H 0 0 0 0 0 0 -3.9001 -2.1928 -3.0396 H 0 0 0 0 0 0 -2.7719 -3.1966 -2.1442 H 0 0 0 0 0 0 -4.0156 -0.1185 -1.3279 C 0 0 0 0 0 0 -4.8712 -0.3615 -0.6930 H 0 0 0 0 0 0 -3.5612 0.8034 -0.9653 H 0 0 0 0 0 0 -4.3783 0.0869 -2.3373 H 0 0 0 0 0 0 0.9108 0.3463 0.1447 N 0 0 0 0 0 0 -3.0207 -1.2325 -1.3434 N 0 0 0 0 0 0 3.5928 1.4195 -0.7724 S 0 0 0 0 0 0 2.4643 -4.4677 1.0038 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 19 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 17 2 0 0 0 15 37 1 0 0 0 16 18 2 0 0 0 16 37 1 0 0 0 17 39 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 38 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 29 38 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 38 1 0 0 0 M END $$$$ Molecule-302-Cisapride Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 61 63 0 0 0 0 0 0 0 0999 V2000 -3.9291 -1.7600 -1.8047 C 0 0 0 0 0 0 -3.0334 -1.5981 -2.2742 H 0 0 0 0 0 0 9.0901 -1.6249 -0.0943 C 0 0 0 0 0 0 9.4970 -2.3572 -0.6808 H 0 0 0 0 0 0 9.3155 0.0247 1.6836 C 0 0 0 0 0 0 9.8854 0.4938 2.3914 H 0 0 0 0 0 0 7.7403 -1.2603 -0.2612 C 0 0 0 0 0 0 7.1813 -1.7358 -0.9712 H 0 0 0 0 0 0 7.9658 0.3876 1.5150 C 0 0 0 0 0 0 7.5629 1.1205 2.1036 H 0 0 0 0 0 0 -6.3950 -2.2450 -0.5723 C 0 0 0 0 0 0 -7.2941 -2.4315 -0.1248 H 0 0 0 0 0 0 -4.5129 -0.7376 -1.0147 C 0 0 0 0 0 0 9.8789 -0.9825 0.8784 C 0 0 0 0 0 0 -5.8115 -3.2468 -1.3701 C 0 0 0 0 0 0 7.1670 -0.2492 0.5440 C 0 0 0 0 0 0 -5.7594 -0.9963 -0.3804 C 0 0 0 0 0 0 -4.5641 -3.0041 -1.9840 C 0 0 0 0 0 0 -3.8567 0.5088 -0.8954 C 0 0 0 0 0 0 -0.8680 1.9073 -2.0724 C 0 0 0 0 0 0 -0.4206 2.9052 -2.1092 H 0 0 0 0 0 0 -1.5237 1.8087 -2.9421 H 0 0 0 0 0 0 3.5380 0.4718 -0.1691 C 0 0 0 0 0 0 3.7229 1.5371 -0.3303 H 0 0 0 0 0 0 3.2751 0.3281 0.8804 H 0 0 0 0 0 0 -1.6994 1.7715 -0.7677 C 0 0 0 0 0 0 -2.3321 2.6622 -0.7046 H 0 0 0 0 0 0 -0.7593 1.7688 0.4813 C 0 0 0 0 0 0 -0.2772 2.7507 0.5563 H 0 0 0 0 0 0 0.2666 0.8565 -2.1582 C 0 0 0 0 0 0 -0.1620 -0.1439 -2.2765 H 0 0 0 0 0 0 0.8462 1.0787 -3.0588 H 0 0 0 0 0 0 2.3595 0.0224 -1.0753 C 0 0 0 0 0 0 2.7290 0.0473 -2.1052 H 0 0 0 0 0 0 2.0952 -1.0158 -0.8511 H 0 0 0 0 0 0 0.3788 0.7225 0.3211 C 0 0 0 0 0 0 1.0385 0.8365 1.1831 H 0 0 0 0 0 0 -0.0437 -0.2861 0.3640 H 0 0 0 0 0 0 4.8460 -0.3070 -0.4433 C 0 0 0 0 0 0 4.6801 -1.3751 -0.2787 H 0 0 0 0 0 0 5.1622 -0.1474 -1.4776 H 0 0 0 0 0 0 -7.5366 -0.0387 1.1580 C 0 0 0 0 0 0 -7.5337 -0.8422 1.8964 H 0 0 0 0 0 0 -7.6354 0.9145 1.6777 H 0 0 0 0 0 0 -8.3861 -0.1604 0.4841 H 0 0 0 0 0 0 -2.3757 2.4490 2.2050 C 0 0 0 0 0 0 -2.7067 2.1450 3.1981 H 0 0 0 0 0 0 -1.9243 3.4403 2.2840 H 0 0 0 0 0 0 -3.2532 2.4940 1.5582 H 0 0 0 0 0 0 11.1292 -1.3200 1.0330 F 0 0 0 0 0 0 -2.5022 0.5776 -0.8303 N 0 0 0 0 0 0 -2.0225 -0.2638 -0.8246 H 0 0 0 0 0 0 -6.4655 -4.4151 -1.5263 N 0 0 0 0 0 0 -7.3221 -4.5580 -1.0933 H 0 0 0 0 0 0 -6.0836 -5.1202 -2.0733 H 0 0 0 0 0 0 1.1530 0.9082 -0.9519 N 0 0 0 0 0 0 -4.5306 1.5663 -0.8851 O 0 0 0 0 0 0 -6.3100 -0.0345 0.4184 O 0 0 0 0 0 0 5.8712 0.1598 0.4441 O 0 0 0 0 0 0 -1.4289 1.4742 1.7318 O 0 0 0 0 0 0 -3.8030 -4.1751 -2.9483 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 13 2 0 0 0 1 18 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 14 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 14 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 17 2 0 0 0 13 17 1 0 0 0 13 19 1 0 0 0 14 50 1 0 0 0 15 18 2 0 0 0 15 53 1 0 0 0 16 59 1 0 0 0 17 58 1 0 0 0 18 61 1 0 0 0 19 51 1 0 0 0 19 57 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 20 30 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 23 39 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 51 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 28 60 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 56 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 56 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 59 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 42 58 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 46 60 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M END $$$$ Molecule-303-Cyproterone_acetate Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 58 62 0 0 0 0 0 0 0 0999 V2000 4.2283 -0.6911 -2.6582 C 0 0 0 0 0 0 4.5550 -0.2126 -3.4998 H 0 0 0 0 0 0 1.4082 1.5599 -1.5864 C 0 0 0 0 0 0 0.9687 2.4211 -1.9223 H 0 0 0 0 0 0 3.2053 -0.1203 -1.8607 C 0 0 0 0 0 0 2.4915 1.0274 -2.3107 C 0 0 0 0 0 0 4.8250 -1.9279 -2.3792 C 0 0 0 0 0 0 -3.5686 0.5442 2.1855 C 0 0 0 0 0 0 -4.5088 -0.3681 -0.5628 C 0 0 0 0 0 0 -4.4107 1.5581 2.7933 C 0 0 0 0 0 0 -5.1150 1.9513 2.0591 H 0 0 0 0 0 0 -4.9875 1.1549 3.6295 H 0 0 0 0 0 0 -3.7939 2.3724 3.1748 H 0 0 0 0 0 0 -4.7191 -1.4395 -1.5422 C 0 0 0 0 0 0 -4.0549 -1.2867 -2.3935 H 0 0 0 0 0 0 -4.4929 -2.4010 -1.0801 H 0 0 0 0 0 0 -5.7514 -1.4522 -1.8970 H 0 0 0 0 0 0 3.7837 0.0698 0.5385 C 0 0 0 0 0 0 3.5726 -0.2410 1.5627 H 0 0 0 0 0 0 4.8440 -0.1179 0.3490 H 0 0 0 0 0 0 3.6338 1.1490 0.4794 H 0 0 0 0 0 0 -0.6876 1.2675 2.4235 C 0 0 0 0 0 0 -1.0923 0.8313 3.3386 H 0 0 0 0 0 0 0.3953 1.2392 2.5165 H 0 0 0 0 0 0 -0.9764 2.3180 2.4081 H 0 0 0 0 0 0 2.8944 -3.2707 -1.3840 C 0 0 0 0 0 0 2.6955 -4.2700 -0.9923 H 0 0 0 0 0 0 2.3019 -2.9108 -2.2280 H 0 0 0 0 0 0 -1.4022 2.3668 -0.3995 C 0 0 0 0 0 0 -1.5295 2.6060 -1.4594 H 0 0 0 0 0 0 -0.8414 3.1773 0.0748 H 0 0 0 0 0 0 0.7822 -1.2087 1.1014 C 0 0 0 0 0 0 1.3017 -0.8126 1.9737 H 0 0 0 0 0 0 0.9697 -2.2847 1.0824 H 0 0 0 0 0 0 -0.7579 -1.0182 1.2755 C 0 0 0 0 0 0 -1.2539 -1.6254 0.5135 H 0 0 0 0 0 0 -1.0557 -1.4274 2.2443 H 0 0 0 0 0 0 -2.7750 2.1604 0.2935 C 0 0 0 0 0 0 -2.9032 2.9542 1.0317 H 0 0 0 0 0 0 -3.5838 2.2640 -0.4330 H 0 0 0 0 0 0 4.3549 -2.7903 -1.2855 C 0 0 0 0 0 0 0.8880 0.9543 -0.3344 C 0 0 0 0 0 0 1.3197 1.5465 0.4721 H 0 0 0 0 0 0 3.2930 -2.2203 -0.3324 C 0 0 0 0 0 0 -0.6710 1.0202 -0.2138 C 0 0 0 0 0 0 1.3416 -0.5488 -0.2086 C 0 0 0 0 0 0 2.8914 -0.7074 -0.4914 C 0 0 0 0 0 0 -1.2166 0.4813 1.1548 C 0 0 0 0 0 0 -2.7687 0.7315 0.9551 C 0 0 0 0 0 0 5.7575 -2.3443 -3.1036 O 0 0 0 0 0 0 -3.5483 -0.5543 2.7284 O 0 0 0 0 0 0 -5.4568 0.3842 -0.2400 O 0 0 0 0 0 0 -3.2669 -0.2212 -0.0239 O 0 0 0 0 0 0 2.8551 1.8456 -3.7586 Cl 0 0 0 0 0 0 3.3694 -2.6242 0.6816 H 0 0 0 0 0 0 5.0456 -3.5157 -0.8490 H 0 0 0 0 0 0 0.8447 -1.0952 -1.0211 H 0 0 0 0 0 0 -1.0447 0.3816 -1.0275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 7 1 0 0 0 3 4 1 0 0 0 3 6 2 0 0 0 3 42 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 54 1 0 0 0 7 41 1 0 0 0 7 50 2 0 0 0 8 10 1 0 0 0 8 49 1 0 0 0 8 51 2 0 0 0 9 14 1 0 0 0 9 52 2 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 41 1 0 0 0 26 44 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 38 1 0 0 0 29 45 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 32 46 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 48 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 49 1 0 0 0 41 44 1 0 0 0 42 43 1 0 0 0 42 45 1 0 0 0 42 46 1 0 0 0 44 47 1 0 0 0 45 48 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 49 53 1 0 0 0 55 44 1 0 0 0 56 41 1 0 0 0 57 46 1 0 0 0 58 45 1 0 0 0 M END $$$$ Molecule-304-Glibornuride Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 51 53 0 0 0 0 0 0 0 0999 V2000 -1.3904 6.2718 6.8412 C 0 0 0 0 0 0 -2.1885 6.4581 7.4547 H 0 0 0 0 0 0 0.5735 7.0253 5.6214 C 0 0 0 0 0 0 1.2219 7.7637 5.3361 H 0 0 0 0 0 0 -1.1786 4.9615 6.3753 C 0 0 0 0 0 0 -1.8295 4.2241 6.6598 H 0 0 0 0 0 0 0.7865 5.7154 5.1540 C 0 0 0 0 0 0 1.5840 5.5335 4.5382 H 0 0 0 0 0 0 -0.5173 7.3192 6.4711 C 0 0 0 0 0 0 -0.0863 4.6707 5.5289 C 0 0 0 0 0 0 -0.8016 1.7629 2.8263 C 0 0 0 0 0 0 -0.7589 8.6907 6.9765 C 0 0 0 0 0 0 -0.7264 8.6916 8.0676 H 0 0 0 0 0 0 -0.0125 9.4002 6.6136 H 0 0 0 0 0 0 -1.7423 9.0365 6.6523 H 0 0 0 0 0 0 -4.0769 -0.2228 -2.2696 C 0 0 0 0 0 0 -4.5476 -1.1818 -2.4959 H 0 0 0 0 0 0 -4.8765 0.5118 -2.2438 H 0 0 0 0 0 0 -3.4296 0.0453 -3.1078 H 0 0 0 0 0 0 -2.2003 -1.4807 -1.2380 C 0 0 0 0 0 0 -2.7252 -2.3972 -1.5164 H 0 0 0 0 0 0 -1.5460 -1.1993 -2.0665 H 0 0 0 0 0 0 -1.5596 -1.7418 -0.4008 H 0 0 0 0 0 0 -4.9275 -1.6664 0.5791 C 0 0 0 0 0 0 -4.3310 -2.5797 0.5508 H 0 0 0 0 0 0 -5.4556 -1.6288 1.5336 H 0 0 0 0 0 0 -5.6691 -1.7152 -0.2199 H 0 0 0 0 0 0 -3.8445 1.9401 -0.1660 C 0 0 0 0 0 0 -4.2310 2.3865 -1.0848 H 0 0 0 0 0 0 -3.6338 2.7572 0.5259 H 0 0 0 0 0 0 -4.8430 0.9253 0.4434 C 0 0 0 0 0 0 -5.1429 1.2173 1.4529 H 0 0 0 0 0 0 -5.7544 0.8616 -0.1570 H 0 0 0 0 0 0 -2.6051 1.0332 -0.4558 C 0 0 0 0 0 0 -1.9256 1.4829 -1.1854 H 0 0 0 0 0 0 -3.2286 -0.3196 -0.9402 C 0 0 0 0 0 0 -4.0240 -0.4132 0.4125 C 0 0 0 0 0 0 -1.8817 0.6799 0.8869 C 0 0 0 0 0 0 -0.9427 0.1688 0.6516 H 0 0 0 0 0 0 -2.9054 -0.3193 1.5172 C 0 0 0 0 0 0 -2.4227 -1.2888 1.6693 H 0 0 0 0 0 0 -1.5338 1.8134 1.6971 N 0 0 0 0 0 0 -1.8699 2.6808 1.4355 H 0 0 0 0 0 0 -0.6650 2.9188 3.4865 N 0 0 0 0 0 0 -1.0716 3.7154 3.1225 H 0 0 0 0 0 0 -3.4021 0.0776 2.8010 O 0 0 0 0 0 0 -4.0155 -0.6350 3.0768 H 0 0 0 0 0 0 -0.2852 0.6989 3.2370 O 0 0 0 0 0 0 -0.3929 1.9909 5.9860 O 0 0 0 0 0 0 1.7143 2.7973 4.6711 O 0 0 0 0 0 0 0.1658 3.0479 4.9362 S 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 12 1 0 0 0 10 51 1 0 0 0 11 42 1 0 0 0 11 44 1 0 0 0 11 48 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 36 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 37 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 38 1 0 0 0 36 37 1 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 42 1 0 0 0 40 41 1 0 0 0 40 46 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 44 51 1 0 0 0 46 47 1 0 0 0 49 51 2 0 0 0 50 51 2 0 0 0 M END $$$$ Molecule-305-Glyburide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 61 63 0 0 0 0 0 0 0 0999 V2000 -0.7348 -0.4873 -1.7952 C 0 0 0 0 0 0 -1.1159 -0.9360 -2.6323 H 0 0 0 0 0 0 -0.9757 0.3181 0.4895 C 0 0 0 0 0 0 -1.5354 0.4567 1.3353 H 0 0 0 0 0 0 -7.7228 -1.3243 -0.5935 C 0 0 0 0 0 0 -6.9150 -1.9144 -0.8125 H 0 0 0 0 0 0 -9.9740 0.2278 0.0199 C 0 0 0 0 0 0 -10.8076 0.7766 0.2360 H 0 0 0 0 0 0 0.6008 -0.0516 -1.8076 C 0 0 0 0 0 0 1.1618 -0.1975 -2.6513 H 0 0 0 0 0 0 0.3593 0.7541 0.4794 C 0 0 0 0 0 0 0.7422 1.1994 1.3181 H 0 0 0 0 0 0 -10.1380 -1.0826 -0.4577 C 0 0 0 0 0 0 -11.0800 -1.4634 -0.5779 H 0 0 0 0 0 0 -1.5439 -0.2899 -0.6533 C 0 0 0 0 0 0 -7.5362 -0.0036 -0.1097 C 0 0 0 0 0 0 -8.6841 0.7819 0.1935 C 0 0 0 0 0 0 1.1512 0.5873 -0.6761 C 0 0 0 0 0 0 -9.0115 -1.8615 -0.7687 C 0 0 0 0 0 0 -6.2246 0.4927 0.0639 C 0 0 0 0 0 0 5.1115 0.0436 -0.0721 C 0 0 0 0 0 0 -2.9779 -0.6730 -0.6568 C 0 0 0 0 0 0 -3.1977 -1.3421 -1.4943 H 0 0 0 0 0 0 -3.2127 -1.2193 0.2613 H 0 0 0 0 0 0 10.0675 -0.3289 0.5714 C 0 0 0 0 0 0 10.0195 0.7017 0.2075 H 0 0 0 0 0 0 11.1173 -0.5664 0.7629 H 0 0 0 0 0 0 9.5172 -1.2849 -0.5198 C 0 0 0 0 0 0 10.0543 -1.1109 -1.4558 H 0 0 0 0 0 0 9.6983 -2.3206 -0.2186 H 0 0 0 0 0 0 9.2669 -0.4436 1.8955 C 0 0 0 0 0 0 9.4336 -1.4311 2.3350 H 0 0 0 0 0 0 9.6335 0.3033 2.6045 H 0 0 0 0 0 0 7.9976 -1.0766 -0.7553 C 0 0 0 0 0 0 7.8469 -0.0941 -1.2089 H 0 0 0 0 0 0 7.6395 -1.8288 -1.4635 H 0 0 0 0 0 0 7.7462 -0.2319 1.6696 C 0 0 0 0 0 0 7.2173 -0.4100 2.6099 H 0 0 0 0 0 0 7.5781 0.8095 1.3852 H 0 0 0 0 0 0 7.1878 -1.1860 0.5715 C 0 0 0 0 0 0 7.3205 -2.2083 0.9413 H 0 0 0 0 0 0 -3.8802 0.5797 -0.7700 C 0 0 0 0 0 0 -3.6838 1.2602 0.0638 H 0 0 0 0 0 0 -3.6545 1.1142 -1.6965 H 0 0 0 0 0 0 -9.4913 3.0506 0.9916 C 0 0 0 0 0 0 -10.0917 2.6974 1.8314 H 0 0 0 0 0 0 -8.9741 3.9628 1.2897 H 0 0 0 0 0 0 -10.1402 3.2763 0.1438 H 0 0 0 0 0 0 -5.2469 0.1768 -0.8240 N 0 0 0 0 0 0 -5.5048 -0.3767 -1.5774 H 0 0 0 0 0 0 5.7732 -1.0428 0.3749 N 0 0 0 0 0 0 5.2269 -1.8142 0.5867 H 0 0 0 0 0 0 3.7819 -0.0812 -0.1668 N 0 0 0 0 0 0 3.3700 -0.9185 0.0820 H 0 0 0 0 0 0 -5.9560 1.2123 1.0551 O 0 0 0 0 0 0 5.6919 1.1079 -0.3823 O 0 0 0 0 0 0 3.2172 1.5592 -2.1832 O 0 0 0 0 0 0 2.9603 2.4116 0.2672 O 0 0 0 0 0 0 -8.5166 2.0666 0.6267 O 0 0 0 0 0 0 2.7933 1.1619 -0.7025 S 0 0 0 0 0 0 -9.2072 -3.4409 -1.3466 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 9 1 0 0 0 1 15 2 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 3 15 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 19 2 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 18 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 59 1 0 0 0 18 60 1 0 0 0 19 61 1 0 0 0 20 49 1 0 0 0 20 55 2 0 0 0 21 51 1 0 0 0 21 53 1 0 0 0 21 56 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 40 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 40 51 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 49 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 45 59 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 60 1 0 0 0 57 60 2 0 0 0 58 60 2 0 0 0 M END $$$$ Molecule-306-Ibuprofen Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 33 33 0 0 0 0 0 0 0 0999 V2000 0.0661 0.4359 -1.2341 C 0 0 0 0 0 0 0.4572 0.3325 -2.1738 H 0 0 0 0 0 0 0.3280 0.7839 1.1536 C 0 0 0 0 0 0 0.9146 0.9447 1.9764 H 0 0 0 0 0 0 -1.3286 0.3577 -1.0685 C 0 0 0 0 0 0 -1.9122 0.1983 -1.8937 H 0 0 0 0 0 0 -1.0670 0.7054 1.3187 C 0 0 0 0 0 0 -1.4540 0.8080 2.2601 H 0 0 0 0 0 0 0.9157 0.6470 -0.1244 C 0 0 0 0 0 0 -1.9211 0.4915 0.2108 C 0 0 0 0 0 0 -3.9105 -0.9225 -0.0254 C 0 0 0 0 0 0 -4.1224 1.6071 -0.3029 C 0 0 0 0 0 0 -5.1938 1.5777 -0.0919 H 0 0 0 0 0 0 -3.7290 2.5539 0.0747 H 0 0 0 0 0 0 -3.9844 1.5804 -1.3858 H 0 0 0 0 0 0 2.8073 -1.8305 -0.3076 C 0 0 0 0 0 0 3.3695 -2.6422 0.1588 H 0 0 0 0 0 0 1.7449 -2.0433 -0.1753 H 0 0 0 0 0 0 3.0307 -1.8206 -1.3765 H 0 0 0 0 0 0 4.7118 -0.2275 0.2677 C 0 0 0 0 0 0 5.2509 -1.0424 0.7559 H 0 0 0 0 0 0 5.0426 -0.1643 -0.7714 H 0 0 0 0 0 0 4.9774 0.7022 0.7753 H 0 0 0 0 0 0 2.3956 0.7278 -0.2894 C 0 0 0 0 0 0 2.7281 1.6640 0.1682 H 0 0 0 0 0 0 2.6597 0.7910 -1.3493 H 0 0 0 0 0 0 -3.4063 0.4114 0.3890 C 0 0 0 0 0 0 -3.6572 0.4943 1.4508 H 0 0 0 0 0 0 3.1781 -0.4681 0.3443 C 0 0 0 0 0 0 2.9204 -0.5296 1.4065 H 0 0 0 0 0 0 -3.5145 -2.0336 0.6319 O 0 0 0 0 0 0 -3.8593 -2.9032 0.3425 H 0 0 0 0 0 0 -4.7090 -1.0858 -0.9751 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 9 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 24 1 0 0 0 10 27 1 0 0 0 11 27 1 0 0 0 11 31 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 29 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 29 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 29 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END $$$$ Molecule-307-Imatinib Cerius2 10300711153D 1 1.00000 65 69 0 0 0 0 0 0 0 0999 V2000 -1.8088 -4.9899 -2.8048 N 0 0 0 0 0 0 -2.5014 -4.7447 -1.5185 C 0 0 0 0 0 0 -1.5800 -5.0969 -0.3252 C 0 0 0 0 0 0 -1.0666 -6.4967 -0.4534 N 0 0 0 0 0 0 -0.3866 -6.7499 -1.7620 C 0 0 0 0 0 0 -1.3242 -6.3834 -2.9385 C 0 0 0 0 0 0 -0.3660 -7.0368 0.7542 C 0 0 0 0 0 0 0.9156 -6.3565 1.0989 C 0 0 0 0 0 0 2.1388 -6.7883 0.5414 C 0 0 0 0 0 0 3.3458 -6.1364 0.8553 C 0 0 0 0 0 0 3.3789 -5.0321 1.7454 C 0 0 0 0 0 0 2.1441 -4.6121 2.3048 C 0 0 0 0 0 0 0.9368 -5.2616 1.9901 C 0 0 0 0 0 0 4.5865 -4.3639 2.0695 C 0 0 0 0 0 0 5.7988 -4.9375 1.8404 N 0 0 0 0 0 0 7.0464 -4.4693 2.1127 C 0 0 0 0 0 0 4.5252 -3.2078 2.5528 O 0 0 0 0 0 0 8.0941 -4.9416 1.2949 C 0 0 0 0 0 0 9.4282 -4.5173 1.4792 C 0 0 0 0 0 0 9.7456 -3.6400 2.5542 C 0 0 0 0 0 0 8.6948 -3.1682 3.3741 C 0 0 0 0 0 0 7.3678 -3.5795 3.1620 C 0 0 0 0 0 0 11.1280 -3.2100 2.8919 C 0 0 0 0 0 0 10.3324 -5.0002 0.5928 N 0 0 0 0 0 0 11.0837 -4.2618 -0.2499 C 0 0 0 0 0 0 11.9708 -4.9171 -1.0369 N 0 0 0 0 0 0 12.7829 -4.2924 -1.9356 C 0 0 0 0 0 0 12.6748 -2.8848 -2.0482 C 0 0 0 0 0 0 11.7512 -2.2109 -1.2301 C 0 0 0 0 0 0 10.9846 -2.9112 -0.3601 N 0 0 0 0 0 0 13.6767 -5.0732 -2.7062 C 0 0 0 0 0 0 13.3551 -6.4082 -3.0633 C 0 0 0 0 0 0 14.2417 -7.1896 -3.8264 C 0 0 0 0 0 0 15.4627 -6.6293 -4.2340 C 0 0 0 0 0 0 15.7656 -5.3554 -3.8846 N 0 0 0 0 0 0 14.9304 -4.5791 -3.1481 C 0 0 0 0 0 0 -2.7791 -3.6899 -1.4666 H 0 0 0 0 0 0 -3.4173 -5.3405 -1.4679 H 0 0 0 0 0 0 -0.7480 -4.3870 -0.2982 H 0 0 0 0 0 0 -2.1549 -4.9869 0.5981 H 0 0 0 0 0 0 -0.1179 -7.8057 -1.8520 H 0 0 0 0 0 0 0.5277 -6.1543 -1.8383 H 0 0 0 0 0 0 -2.1726 -7.0732 -2.9652 H 0 0 0 0 0 0 -0.7820 -6.4760 -3.8819 H 0 0 0 0 0 0 -1.0504 -6.9815 1.6054 H 0 0 0 0 0 0 -0.1844 -8.1056 0.6105 H 0 0 0 0 0 0 2.1581 -7.5819 -0.1046 H 0 0 0 0 0 0 4.1993 -6.4803 0.4102 H 0 0 0 0 0 0 2.1082 -3.8238 2.9571 H 0 0 0 0 0 0 0.0690 -4.9257 2.4161 H 0 0 0 0 0 0 7.8785 -5.5935 0.5344 H 0 0 0 0 0 0 8.8910 -2.5271 4.1481 H 0 0 0 0 0 0 6.6466 -3.2370 3.7976 H 0 0 0 0 0 0 11.8873 -3.7196 2.3004 H 0 0 0 0 0 0 11.3378 -3.4282 3.9411 H 0 0 0 0 0 0 11.2276 -2.1353 2.7297 H 0 0 0 0 0 0 13.2376 -2.3514 -2.7136 H 0 0 0 0 0 0 11.6487 -1.1959 -1.2876 H 0 0 0 0 0 0 12.4654 -6.8256 -2.7764 H 0 0 0 0 0 0 14.0017 -8.1501 -4.0820 H 0 0 0 0 0 0 16.1243 -7.1741 -4.7893 H 0 0 0 0 0 0 15.2438 -3.6355 -2.9149 H 0 0 0 0 0 0 -2.4847 -4.8254 -3.5550 H 0 0 0 0 0 0 5.7776 -5.7975 1.3993 H 0 0 0 0 0 0 10.3987 -5.9626 0.5015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 63 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 8 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 1 0 0 0 15 64 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 16 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 65 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 25 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 36 31 1 0 0 0 36 62 1 0 0 0 M END $$$$ Molecule-308-Isoxepac Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 32 34 0 0 0 0 0 0 0 0999 V2000 -3.9821 -1.9843 0.3824 C 0 0 0 0 0 0 -4.3923 -2.9051 0.5555 H 0 0 0 0 0 0 -4.6491 -0.8273 0.8120 C 0 0 0 0 0 0 -5.5447 -0.9047 1.3000 H 0 0 0 0 0 0 2.5477 1.3620 0.3849 C 0 0 0 0 0 0 3.3713 1.8179 0.7867 H 0 0 0 0 0 0 -2.7489 -1.8760 -0.2825 C 0 0 0 0 0 0 -2.2801 -2.7371 -0.5795 H 0 0 0 0 0 0 -4.0870 0.4367 0.5674 C 0 0 0 0 0 0 -4.5947 1.2665 0.8844 H 0 0 0 0 0 0 1.5121 -0.4366 -0.8724 C 0 0 0 0 0 0 1.6068 -1.3176 -1.3868 H 0 0 0 0 0 0 1.2870 1.9510 0.5661 C 0 0 0 0 0 0 1.2142 2.8268 1.0903 H 0 0 0 0 0 0 2.6796 0.1629 -0.3470 C 0 0 0 0 0 0 -2.1585 -0.6103 -0.5283 C 0 0 0 0 0 0 -2.8487 0.5606 -0.1084 C 0 0 0 0 0 0 0.2229 0.1302 -0.6867 C 0 0 0 0 0 0 0.1312 1.3599 0.0223 C 0 0 0 0 0 0 -0.9067 -0.5646 -1.1821 C 0 0 0 0 0 0 4.5888 -0.9605 0.7106 C 0 0 0 0 0 0 4.0218 -0.4485 -0.5493 C 0 0 0 0 0 0 3.9818 -1.2803 -1.2565 H 0 0 0 0 0 0 4.6913 0.3018 -0.9769 H 0 0 0 0 0 0 -2.2918 1.9041 -0.3966 C 0 0 0 0 0 0 -2.2000 2.0405 -1.4772 H 0 0 0 0 0 0 -2.9377 2.7018 -0.0225 H 0 0 0 0 0 0 5.7135 -0.4301 1.2334 O 0 0 0 0 0 0 6.0604 -0.7973 2.0717 H 0 0 0 0 0 0 -0.7866 -1.2496 -2.2280 O 0 0 0 0 0 0 4.0476 -1.9043 1.3278 O 0 0 0 0 0 0 -1.0132 2.0721 0.2178 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 2 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 30 2 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 31 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 28 29 1 0 0 0 M END $$$$ Molecule-309-Lacidipine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 66 67 0 0 0 0 0 0 0 0999 V2000 -2.2875 1.7022 3.7902 C 0 0 0 0 0 0 -2.3262 1.9050 4.7921 H 0 0 0 0 0 0 -3.2037 2.3027 2.9171 C 0 0 0 0 0 0 -3.9101 2.9458 3.2817 H 0 0 0 0 0 0 -1.3175 0.8230 3.2854 C 0 0 0 0 0 0 -0.6614 0.3948 3.9455 H 0 0 0 0 0 0 -3.1484 2.0222 1.5422 C 0 0 0 0 0 0 -3.8301 2.4852 0.9357 H 0 0 0 0 0 0 -1.2501 0.5303 1.9008 C 0 0 0 0 0 0 -2.1834 1.1329 0.9975 C 0 0 0 0 0 0 -0.2401 -0.3503 1.4730 C 0 0 0 0 0 0 -0.5203 -1.2010 0.9829 H 0 0 0 0 0 0 1.1280 -0.0842 1.6681 C 0 0 0 0 0 0 1.3951 0.7728 2.1596 H 0 0 0 0 0 0 -0.8571 1.3539 -1.0909 C 0 0 0 0 0 0 -2.6683 -0.4679 -0.8541 C 0 0 0 0 0 0 -0.0564 0.3631 -1.7221 C 0 0 0 0 0 0 -1.7561 -1.3437 -1.5042 C 0 0 0 0 0 0 2.1655 -0.9092 1.2110 C 0 0 0 0 0 0 -0.4772 2.7195 -0.9805 C 0 0 0 0 0 0 -4.0122 -0.8221 -0.5486 C 0 0 0 0 0 0 1.3109 0.5792 -2.2583 C 0 0 0 0 0 0 1.7449 -0.3374 -2.6645 H 0 0 0 0 0 0 1.2838 1.3145 -3.0636 H 0 0 0 0 0 0 1.9715 0.9286 -1.4634 H 0 0 0 0 0 0 -2.0235 -2.7648 -1.8392 C 0 0 0 0 0 0 -1.1583 -3.2515 -2.2955 H 0 0 0 0 0 0 -2.2712 -3.3197 -0.9330 H 0 0 0 0 0 0 -2.8488 -2.8318 -2.5494 H 0 0 0 0 0 0 4.8333 -2.5344 1.7620 C 0 0 0 0 0 0 4.6657 -2.4667 2.8388 H 0 0 0 0 0 0 4.1001 -3.2273 1.3475 H 0 0 0 0 0 0 5.8279 -2.9517 1.5906 H 0 0 0 0 0 0 4.8540 -1.2113 -0.4433 C 0 0 0 0 0 0 4.1207 -1.8968 -0.8697 H 0 0 0 0 0 0 4.7007 -0.2280 -0.8927 H 0 0 0 0 0 0 5.8496 -1.5674 -0.7172 H 0 0 0 0 0 0 5.7918 -0.1780 1.6853 C 0 0 0 0 0 0 5.6806 -0.0860 2.7681 H 0 0 0 0 0 0 6.7948 -0.5550 1.4725 H 0 0 0 0 0 0 5.6993 0.8201 1.2510 H 0 0 0 0 0 0 2.6269 4.5931 -1.9501 C 0 0 0 0 0 0 3.2976 3.9390 -1.3897 H 0 0 0 0 0 0 2.6049 4.2692 -2.9923 H 0 0 0 0 0 0 3.0099 5.6141 -1.9052 H 0 0 0 0 0 0 -5.9995 -3.9788 -0.9906 C 0 0 0 0 0 0 -5.7795 -4.0705 -2.0559 H 0 0 0 0 0 0 -5.3001 -4.6013 -0.4295 H 0 0 0 0 0 0 -7.0150 -4.3344 -0.8072 H 0 0 0 0 0 0 -2.1790 0.9177 -0.5038 C 0 0 0 0 0 0 -2.9069 1.5790 -0.9888 H 0 0 0 0 0 0 4.7043 -1.1278 1.1051 C 0 0 0 0 0 0 1.2114 4.5356 -1.3501 C 0 0 0 0 0 0 1.2435 4.8686 -0.3092 H 0 0 0 0 0 0 0.5483 5.1967 -1.9143 H 0 0 0 0 0 0 -5.8688 -2.5106 -0.5497 C 0 0 0 0 0 0 -6.5793 -1.8977 -1.1109 H 0 0 0 0 0 0 -6.0949 -2.4292 0.5168 H 0 0 0 0 0 0 -0.5315 -0.8963 -1.8719 N 0 0 0 0 0 0 0.0592 -1.5385 -2.2987 H 0 0 0 0 0 0 1.9233 -1.9685 0.5865 O 0 0 0 0 0 0 -1.2595 3.5583 -0.4712 O 0 0 0 0 0 0 -4.7952 0.0184 -0.0436 O 0 0 0 0 0 0 0.7246 3.1889 -1.4140 O 0 0 0 0 0 0 -4.5317 -2.0558 -0.8002 O 0 0 0 0 0 0 3.4465 -0.5144 1.4579 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 17 2 0 0 0 15 20 1 0 0 0 15 50 1 0 0 0 16 18 2 0 0 0 16 21 1 0 0 0 16 50 1 0 0 0 17 22 1 0 0 0 17 59 1 0 0 0 18 26 1 0 0 0 18 59 1 0 0 0 19 61 2 0 0 0 19 66 1 0 0 0 20 62 2 0 0 0 20 64 1 0 0 0 21 63 2 0 0 0 21 65 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 52 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 34 52 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 38 52 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 42 53 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 46 56 1 0 0 0 50 51 1 0 0 0 52 66 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 64 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 65 1 0 0 0 59 60 1 0 0 0 M END $$$$ Molecule-310-Lamotrigine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 23 24 0 0 0 0 0 0 0 0999 V2000 -2.7328 -1.8179 -0.3696 C 0 0 0 0 0 0 -3.0623 -2.7423 -0.6577 H 0 0 0 0 0 0 -1.3569 -1.5752 -0.2343 C 0 0 0 0 0 0 -0.7030 -2.3393 -0.4315 H 0 0 0 0 0 0 -3.6553 -0.7920 -0.1117 C 0 0 0 0 0 0 -4.6551 -0.9829 -0.2184 H 0 0 0 0 0 0 -0.8841 -0.3013 0.1578 C 0 0 0 0 0 0 -1.8200 0.7333 0.4382 C 0 0 0 0 0 0 -3.2090 0.4817 0.2926 C 0 0 0 0 0 0 0.5083 -0.1224 0.2597 C 0 0 0 0 0 0 1.2672 0.7240 -0.5859 C 0 0 0 0 0 0 3.2309 0.1013 0.5718 C 0 0 0 0 0 0 2.6078 0.8109 -0.3991 N 0 0 0 0 0 0 1.1953 -0.8142 1.2091 N 0 0 0 0 0 0 2.4915 -0.7119 1.3655 N 0 0 0 0 0 0 0.7378 1.4451 -1.5887 N 0 0 0 0 0 0 -0.2140 1.4129 -1.7709 H 0 0 0 0 0 0 1.3146 2.0029 -2.1338 H 0 0 0 0 0 0 4.5550 0.2004 0.7379 N 0 0 0 0 0 0 5.0707 0.7840 0.1612 H 0 0 0 0 0 0 4.9949 -0.3115 1.4334 H 0 0 0 0 0 0 -1.2906 2.2607 0.9755 Cl 0 0 0 0 0 0 -4.3924 1.6625 0.5925 Cl 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 13 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END $$$$ Molecule-311-Lidocaine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 39 39 0 0 0 0 0 0 0 0999 V2000 -4.2965 0.8538 1.8085 C 0 0 0 0 0 0 -5.1703 0.9658 2.3284 H 0 0 0 0 0 0 -3.2867 0.0168 2.3066 C 0 0 0 0 0 0 -3.4487 -0.4719 3.1907 H 0 0 0 0 0 0 -4.1096 1.5344 0.5959 C 0 0 0 0 0 0 -4.8638 2.1344 0.2522 H 0 0 0 0 0 0 -2.0711 -0.1473 1.6041 C 0 0 0 0 0 0 -2.9091 1.3927 -0.1378 C 0 0 0 0 0 0 -1.8806 0.5550 0.3814 C 0 0 0 0 0 0 0.2962 1.2840 -0.3406 C 0 0 0 0 0 0 -1.0162 -1.0382 2.1559 C 0 0 0 0 0 0 -0.7891 -1.8285 1.4383 H 0 0 0 0 0 0 -0.1112 -0.4588 2.3457 H 0 0 0 0 0 0 -1.3147 -1.5114 3.0936 H 0 0 0 0 0 0 -2.7560 2.1024 -1.4363 C 0 0 0 0 0 0 -3.6580 2.6463 -1.7244 H 0 0 0 0 0 0 -1.9402 2.8230 -1.3734 H 0 0 0 0 0 0 -2.5342 1.3824 -2.2260 H 0 0 0 0 0 0 2.0639 -1.8387 -2.6994 C 0 0 0 0 0 0 1.5577 -2.5881 -2.0878 H 0 0 0 0 0 0 1.3131 -1.2397 -3.2156 H 0 0 0 0 0 0 2.6704 -2.3510 -3.4488 H 0 0 0 0 0 0 2.9526 -1.5362 1.3504 C 0 0 0 0 0 0 3.3565 -1.3825 2.3530 H 0 0 0 0 0 0 1.9526 -1.9630 1.4388 H 0 0 0 0 0 0 3.5934 -2.2487 0.8312 H 0 0 0 0 0 0 2.9650 -0.9539 -1.8107 C 0 0 0 0 0 0 3.7444 -1.6058 -1.4096 H 0 0 0 0 0 0 3.4720 -0.2071 -2.4296 H 0 0 0 0 0 0 2.8902 -0.1873 0.5981 C 0 0 0 0 0 0 2.3748 0.5105 1.2645 H 0 0 0 0 0 0 3.9032 0.1991 0.4507 H 0 0 0 0 0 0 1.4959 0.9746 -1.1463 C 0 0 0 0 0 0 1.1502 0.9073 -2.1799 H 0 0 0 0 0 0 2.2075 1.8052 -1.1040 H 0 0 0 0 0 0 -0.7170 0.3874 -0.2954 N 0 0 0 0 0 0 -0.5859 -0.4560 -0.7550 H 0 0 0 0 0 0 2.1717 -0.2983 -0.7165 N 0 0 0 0 0 0 0.2403 2.3707 0.2832 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 7 9 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 36 1 0 0 0 10 33 1 0 0 0 10 36 1 0 0 0 10 39 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 23 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 38 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 38 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 38 1 0 0 0 36 37 1 0 0 0 M END $$$$ Molecule-312-Mexiletine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 30 30 0 0 0 0 0 0 0 0999 V2000 3.7523 0.1532 0.4343 C 0 0 0 0 0 0 4.7738 0.1728 0.4853 H 0 0 0 0 0 0 3.0293 1.3553 0.3822 C 0 0 0 0 0 0 3.5453 2.2386 0.4014 H 0 0 0 0 0 0 3.0739 -1.0756 0.4245 C 0 0 0 0 0 0 3.6220 -1.9383 0.4742 H 0 0 0 0 0 0 1.6174 1.3468 0.3084 C 0 0 0 0 0 0 1.6626 -1.1211 0.3516 C 0 0 0 0 0 0 0.9390 0.0990 0.2702 C 0 0 0 0 0 0 0.8659 2.6279 0.2881 C 0 0 0 0 0 0 1.5197 3.4955 0.3986 H 0 0 0 0 0 0 0.3316 2.7316 -0.6562 H 0 0 0 0 0 0 0.1449 2.6453 1.1074 H 0 0 0 0 0 0 0.9581 -2.4286 0.3765 C 0 0 0 0 0 0 0.2400 -2.4446 1.1985 H 0 0 0 0 0 0 0.4258 -2.5832 -0.5619 H 0 0 0 0 0 0 1.6432 -3.2677 0.5138 H 0 0 0 0 0 0 -3.1253 -1.2371 0.1131 C 0 0 0 0 0 0 -4.2071 -1.2409 0.2603 H 0 0 0 0 0 0 -2.8462 -2.1538 -0.4102 H 0 0 0 0 0 0 -2.6412 -1.2299 1.0919 H 0 0 0 0 0 0 -2.7068 0.0027 -0.7140 C 0 0 0 0 0 0 -3.2447 -0.0239 -1.6660 H 0 0 0 0 0 0 -1.1871 0.0378 -1.0163 C 0 0 0 0 0 0 -0.9160 -0.8419 -1.6038 H 0 0 0 0 0 0 -0.9655 0.9208 -1.6195 H 0 0 0 0 0 0 -3.1088 1.2331 -0.0152 N 0 0 0 0 0 0 -4.1039 1.1496 0.2043 H 0 0 0 0 0 0 -2.6063 1.2463 0.8760 H 0 0 0 0 0 0 -0.4214 0.0719 0.1997 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 M END $$$$ Molecule-313-Nefopam Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 38 40 0 0 0 0 0 0 0 0999 V2000 2.0877 -0.0759 -5.4462 C 0 0 0 0 0 0 2.5225 0.0294 -6.3658 H 0 0 0 0 0 0 0.7375 0.2669 -5.2623 C 0 0 0 0 0 0 0.1895 0.6225 -6.0493 H 0 0 0 0 0 0 2.8393 -0.5635 -4.3636 C 0 0 0 0 0 0 3.8218 -0.8136 -4.4959 H 0 0 0 0 0 0 -0.1318 3.2015 -0.6280 C 0 0 0 0 0 0 0.1739 4.1069 -0.9930 H 0 0 0 0 0 0 -0.9366 3.1449 0.5156 C 0 0 0 0 0 0 -1.2263 4.0076 0.9820 H 0 0 0 0 0 0 0.1409 0.1227 -3.9959 C 0 0 0 0 0 0 -0.8392 0.3871 -3.8878 H 0 0 0 0 0 0 2.2406 -0.7082 -3.0984 C 0 0 0 0 0 0 2.8112 -1.0656 -2.3284 H 0 0 0 0 0 0 0.2526 2.0147 -1.2715 C 0 0 0 0 0 0 0.8488 2.1094 -2.0948 H 0 0 0 0 0 0 -1.3386 1.9000 1.0202 C 0 0 0 0 0 0 -1.9261 1.8869 1.8587 H 0 0 0 0 0 0 0.8799 -0.3677 -2.8899 C 0 0 0 0 0 0 -0.1602 0.7368 -0.8018 C 0 0 0 0 0 0 -0.9461 0.6886 0.3950 C 0 0 0 0 0 0 0.2412 -0.5210 -1.5397 C 0 0 0 0 0 0 0.9809 -0.9747 -0.8747 H 0 0 0 0 0 0 -1.4239 -0.5746 1.0334 C 0 0 0 0 0 0 -0.7698 -1.4225 0.8234 H 0 0 0 0 0 0 -1.3582 -0.4542 2.1202 H 0 0 0 0 0 0 -2.9705 -1.6985 -0.6408 C 0 0 0 0 0 0 -4.0211 -1.6993 -0.9455 H 0 0 0 0 0 0 -2.6954 -2.7318 -0.4074 H 0 0 0 0 0 0 -2.1511 -1.2372 -1.8710 C 0 0 0 0 0 0 -2.4857 -1.8004 -2.7449 H 0 0 0 0 0 0 -2.3435 -0.1800 -2.0682 H 0 0 0 0 0 0 -3.7421 -1.2736 1.6855 C 0 0 0 0 0 0 -3.7372 -0.5367 2.4913 H 0 0 0 0 0 0 -4.7715 -1.3527 1.3296 H 0 0 0 0 0 0 -3.4349 -2.2408 2.0909 H 0 0 0 0 0 0 -2.8306 -0.8433 0.5846 N 0 0 0 0 0 0 -0.7584 -1.5628 -1.6728 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 27 37 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 38 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 37 1 0 0 0 M END $$$$ Molecule-314-Oxaprozin Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 37 39 0 0 0 0 0 0 0 0999 V2000 -3.8497 -2.9923 -0.2159 C 0 0 0 0 0 0 -4.7199 -3.5153 -0.3392 H 0 0 0 0 0 0 -2.6017 3.8499 -0.3541 C 0 0 0 0 0 0 -3.2268 4.6452 -0.5045 H 0 0 0 0 0 0 -3.5484 -1.9161 -1.0685 C 0 0 0 0 0 0 -4.1989 -1.6587 -1.8147 H 0 0 0 0 0 0 -2.9512 -3.3515 0.8038 C 0 0 0 0 0 0 -3.1681 -4.1374 1.4213 H 0 0 0 0 0 0 -3.0303 2.7527 0.4130 C 0 0 0 0 0 0 -3.9669 2.7525 0.8242 H 0 0 0 0 0 0 -1.3104 3.8547 -0.9097 C 0 0 0 0 0 0 -0.9962 4.6555 -1.4629 H 0 0 0 0 0 0 -2.3508 -1.1966 -0.8988 C 0 0 0 0 0 0 -2.1463 -0.4299 -1.5448 H 0 0 0 0 0 0 -1.7548 -2.6302 0.9755 C 0 0 0 0 0 0 -1.1164 -2.9101 1.7257 H 0 0 0 0 0 0 -2.1698 1.6583 0.6201 C 0 0 0 0 0 0 -2.4992 0.8839 1.2015 H 0 0 0 0 0 0 -0.4512 2.7588 -0.7054 C 0 0 0 0 0 0 0.4852 2.7855 -1.1195 H 0 0 0 0 0 0 -1.4431 -1.5339 0.1351 C 0 0 0 0 0 0 -0.8733 1.6379 0.0495 C 0 0 0 0 0 0 -0.2400 -0.8228 0.3167 C 0 0 0 0 0 0 0.0103 0.5566 0.2386 C 0 0 0 0 0 0 1.8813 -0.4859 0.6186 C 0 0 0 0 0 0 5.6304 -0.4514 -0.1804 C 0 0 0 0 0 0 3.3137 -0.7232 0.8565 C 0 0 0 0 0 0 3.4790 -1.7893 1.0334 H 0 0 0 0 0 0 3.6011 -0.1760 1.7572 H 0 0 0 0 0 0 4.1772 -0.2531 -0.3447 C 0 0 0 0 0 0 3.8681 -0.7945 -1.2424 H 0 0 0 0 0 0 4.0084 0.8133 -0.5153 H 0 0 0 0 0 0 0.9311 -1.4314 0.5728 N 0 0 0 0 0 0 6.4696 -0.0780 -1.1683 O 0 0 0 0 0 0 7.4321 -0.2136 -1.0489 H 0 0 0 0 0 0 1.3404 0.7326 0.4091 O 0 0 0 0 0 0 6.1409 -0.9568 0.8439 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 7 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 11 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 21 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 36 1 0 0 0 25 27 1 0 0 0 25 33 2 0 0 0 25 36 1 0 0 0 26 30 1 0 0 0 26 34 1 0 0 0 26 37 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 34 35 1 0 0 0 M END $$$$ Molecule-315-Pelrinone Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 29 30 0 0 0 0 0 0 0 0999 V2000 -1.7401 2.7399 -0.3050 C 0 0 0 0 0 0 3.4051 0.0537 1.7459 C 0 0 0 0 0 0 3.3464 -0.1349 2.7489 H 0 0 0 0 0 0 2.2935 -0.1625 0.9111 C 0 0 0 0 0 0 1.4239 -0.5134 1.3208 H 0 0 0 0 0 0 2.3736 0.1014 -0.4767 C 0 0 0 0 0 0 4.5990 0.5333 1.1797 C 0 0 0 0 0 0 5.4208 0.6977 1.7638 H 0 0 0 0 0 0 3.6040 0.5830 -0.9826 C 0 0 0 0 0 0 3.7181 0.7912 -1.9763 H 0 0 0 0 0 0 -2.0438 1.4704 -0.2535 C 0 0 0 0 0 0 -1.1089 0.4634 -0.6023 C 0 0 0 0 0 0 -2.7338 -1.2233 -0.1257 C 0 0 0 0 0 0 -3.3289 1.0492 0.1576 C 0 0 0 0 0 0 -3.0682 -2.6533 -0.0668 C 0 0 0 0 0 0 -4.0951 -2.8043 0.2707 H 0 0 0 0 0 0 -2.9567 -3.0959 -1.0576 H 0 0 0 0 0 0 -2.3939 -3.1575 0.6270 H 0 0 0 0 0 0 1.2008 -0.1289 -1.3566 C 0 0 0 0 0 0 1.4524 0.0522 -2.4043 H 0 0 0 0 0 0 0.9049 -1.1782 -1.2764 H 0 0 0 0 0 0 -3.6376 -0.2687 0.2084 N 0 0 0 0 0 0 -4.5280 -0.5267 0.4926 H 0 0 0 0 0 0 -1.4648 3.8537 -0.3531 N 0 0 0 0 0 0 4.6612 0.7800 -0.1529 N 0 0 0 0 0 0 -1.4956 -0.8385 -0.5217 N 0 0 0 0 0 0 0.1492 0.7788 -1.0091 N 0 0 0 0 0 0 0.3648 1.7238 -1.0668 H 0 0 0 0 0 0 -4.2344 1.8472 0.4912 O 0 0 0 0 0 0 1 11 1 0 0 0 1 24 3 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 2 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 9 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 25 2 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 13 26 2 0 0 0 14 22 1 0 0 0 14 29 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 22 23 1 0 0 0 27 28 1 0 0 0 M END $$$$ Molecule-316-Rivastigmine Cerius2 10300711153D 1 1.00000 40 40 0 0 0 0 0 0 0 0999 V2000 5.4209 -7.1097 -0.0728 C 0 0 0 0 0 0 5.5652 -8.5044 0.1028 C 0 0 0 0 0 0 6.6311 -9.0206 0.8604 C 0 0 0 0 0 0 7.5642 -8.1505 1.4502 C 0 0 0 0 0 0 7.4471 -6.7497 1.2916 C 0 0 0 0 0 0 6.3686 -6.2514 0.5210 C 0 0 0 0 0 0 8.4389 -5.8119 1.9153 C 0 0 0 0 0 0 9.0798 -4.9204 0.8732 N 0 0 0 0 0 0 4.4336 -6.4894 -0.7815 O 0 0 0 0 0 0 3.3109 -6.9129 -1.4303 C 0 0 0 0 0 0 9.8490 -5.6732 -0.1707 C 0 0 0 0 0 0 9.8967 -3.7879 1.4122 C 0 0 0 0 0 0 2.5094 -6.0022 -2.0685 N 0 0 0 0 0 0 1.2789 -6.4386 -2.6961 C 0 0 0 0 0 0 3.0071 -8.1294 -1.4258 O 0 0 0 0 0 0 2.8578 -4.5934 -2.1073 C 0 0 0 0 0 0 2.2134 -3.8219 -0.9353 C 0 0 0 0 0 0 7.7196 -5.0546 3.0729 C 0 0 0 0 0 0 4.9074 -9.1595 -0.3161 H 0 0 0 0 0 0 6.7282 -10.0316 0.9825 H 0 0 0 0 0 0 8.3307 -8.5494 1.9976 H 0 0 0 0 0 0 6.2697 -5.2418 0.3863 H 0 0 0 0 0 0 9.2397 -6.3887 2.3927 H 0 0 0 0 0 0 9.2214 -6.4117 -0.6708 H 0 0 0 0 0 0 10.7063 -6.1886 0.2694 H 0 0 0 0 0 0 10.2104 -4.9977 -0.9491 H 0 0 0 0 0 0 10.3591 -3.2103 0.6082 H 0 0 0 0 0 0 9.2657 -3.0903 1.9631 H 0 0 0 0 0 0 10.6856 -4.1534 2.0741 H 0 0 0 0 0 0 0.7054 -5.6164 -3.1307 H 0 0 0 0 0 0 1.5001 -7.1473 -3.4976 H 0 0 0 0 0 0 0.6359 -6.9293 -1.9613 H 0 0 0 0 0 0 3.9407 -4.4417 -2.0686 H 0 0 0 0 0 0 2.5348 -4.1413 -3.0500 H 0 0 0 0 0 0 2.4872 -2.7666 -0.9895 H 0 0 0 0 0 0 1.1259 -3.9033 -0.9782 H 0 0 0 0 0 0 2.5611 -4.2248 0.0180 H 0 0 0 0 0 0 8.4457 -4.5382 3.7024 H 0 0 0 0 0 0 7.0170 -4.3187 2.6771 H 0 0 0 0 0 0 7.1737 -5.7502 3.7154 H 0 0 0 0 0 0 1 2 2 0 0 0 1 9 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 1 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 18 1 6 0 0 7 23 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 15 2 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 M END $$$$ Molecule-317-Ropinirole Cerius2 10300711153D 1 1.00000 43 44 0 0 0 0 0 0 0 0999 V2000 0.9589 -8.7854 -2.6368 C 0 0 0 0 0 0 2.2985 -9.0548 -2.9775 C 0 0 0 0 0 0 3.3487 -8.3240 -2.3797 C 0 0 0 0 0 0 3.0893 -7.3034 -1.4277 C 0 0 0 0 0 0 0.7010 -7.7783 -1.6952 C 0 0 0 0 0 0 1.7337 -7.0475 -1.1012 C 0 0 0 0 0 0 1.1555 -6.0747 -0.1609 C 0 0 0 0 0 0 -0.2722 -6.3799 -0.3301 C 0 0 0 0 0 0 -0.4762 -7.3605 -1.2199 N 0 0 0 0 0 0 -1.1987 -5.8008 0.2769 O 0 0 0 0 0 0 4.2193 -6.5550 -0.8088 C 0 0 0 0 0 0 4.9524 -7.3855 0.2784 C 0 0 0 0 0 0 6.1287 -6.6343 0.8351 N 0 0 0 0 0 0 5.7781 -5.6385 1.9064 C 0 0 0 0 0 0 7.3219 -7.4903 1.1581 C 0 0 0 0 0 0 8.1334 -7.9223 -0.0937 C 0 0 0 0 0 0 8.6600 -6.7350 -0.9311 C 0 0 0 0 0 0 6.6529 -4.3574 1.8446 C 0 0 0 0 0 0 6.4409 -3.5275 0.5579 C 0 0 0 0 0 0 0.1926 -9.3102 -3.0630 H 0 0 0 0 0 0 2.5105 -9.7847 -3.6618 H 0 0 0 0 0 0 4.3119 -8.5429 -2.6476 H 0 0 0 0 0 0 1.4794 -6.2646 0.8640 H 0 0 0 0 0 0 1.3720 -5.0472 -0.4587 H 0 0 0 0 0 0 3.8638 -5.6229 -0.3681 H 0 0 0 0 0 0 4.9329 -6.2746 -1.5884 H 0 0 0 0 0 0 4.2551 -7.6509 1.0796 H 0 0 0 0 0 0 5.2691 -8.3248 -0.1809 H 0 0 0 0 0 0 4.7352 -5.3181 1.8327 H 0 0 0 0 0 0 5.8853 -6.0984 2.8938 H 0 0 0 0 0 0 8.0181 -6.9630 1.8158 H 0 0 0 0 0 0 7.0003 -8.3834 1.7026 H 0 0 0 0 0 0 8.9898 -8.5158 0.2384 H 0 0 0 0 0 0 7.5255 -8.5626 -0.7354 H 0 0 0 0 0 0 7.8287 -6.1747 -1.3615 H 0 0 0 0 0 0 9.2594 -6.0651 -0.3115 H 0 0 0 0 0 0 9.2838 -7.1066 -1.7463 H 0 0 0 0 0 0 7.7095 -4.6195 1.9254 H 0 0 0 0 0 0 6.4056 -3.7268 2.7030 H 0 0 0 0 0 0 7.0794 -2.6423 0.5806 H 0 0 0 0 0 0 6.6952 -4.1155 -0.3248 H 0 0 0 0 0 0 5.4011 -3.2042 0.4802 H 0 0 0 0 0 0 -1.3451 -7.7079 -1.4730 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 6 1 0 0 0 4 11 1 0 0 0 5 1 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 5 1 0 0 0 9 43 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 18 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 M END $$$$ Molecule-318-Tolmesoxide Cerius2 10300711153D 1 1.00000 28 28 0 0 0 0 0 0 0 0999 V2000 -3.1700 0.9995 -1.8628 C 0 0 0 0 0 0 -1.8481 1.4533 -1.5578 O 0 0 0 0 0 0 -0.8367 0.8298 -0.8831 C 0 0 0 0 0 0 0.3461 1.5828 -0.7722 C 0 0 0 0 0 0 1.4938 1.0909 -0.1072 C 0 0 0 0 0 0 2.6735 2.0010 -0.0675 C 0 0 0 0 0 0 1.4487 -0.2113 0.4682 C 0 0 0 0 0 0 0.2522 -0.9620 0.3541 C 0 0 0 0 0 0 -0.8899 -0.4650 -0.3111 C 0 0 0 0 0 0 -2.0371 -1.1991 -0.4143 O 0 0 0 0 0 0 -2.3340 -2.5150 0.0678 C 0 0 0 0 0 0 2.8440 -0.8828 1.3080 S 0 0 0 0 0 0 2.1794 -0.8215 2.9897 C 0 0 0 0 0 0 2.5922 -2.4436 1.1003 O 0 0 0 0 0 0 -3.1309 0.0980 -2.4763 H 0 0 0 0 0 0 -3.7249 0.7985 -0.9451 H 0 0 0 0 0 0 -3.6869 1.7797 -2.4204 H 0 0 0 0 0 0 0.3642 2.5175 -1.1918 H 0 0 0 0 0 0 2.9876 2.2371 -1.0865 H 0 0 0 0 0 0 3.5358 1.5894 0.4519 H 0 0 0 0 0 0 2.4012 2.9306 0.4370 H 0 0 0 0 0 0 0.2041 -1.8940 0.7658 H 0 0 0 0 0 0 -1.6586 -3.2454 -0.3808 H 0 0 0 0 0 0 -2.2450 -2.5507 1.1549 H 0 0 0 0 0 0 -3.3577 -2.7677 -0.2087 H 0 0 0 0 0 0 2.8875 -1.2982 3.6677 H 0 0 0 0 0 0 2.0517 0.2187 3.2910 H 0 0 0 0 0 0 1.2207 -1.3366 3.0640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 3 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 M END $$$$ Molecule-319-Valproic_acid Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 26 25 0 0 0 0 0 0 0 0999 V2000 -0.0216 1.6669 0.1227 C 0 0 0 0 0 0 3.8749 -0.6560 0.1620 C 0 0 0 0 0 0 3.8214 -1.7122 -0.1093 H 0 0 0 0 0 0 4.7615 -0.2222 -0.3045 H 0 0 0 0 0 0 3.9761 -0.5720 1.2460 H 0 0 0 0 0 0 -3.8445 -0.7730 0.2335 C 0 0 0 0 0 0 -3.9281 -0.6917 1.3191 H 0 0 0 0 0 0 -4.7523 -0.3664 -0.2165 H 0 0 0 0 0 0 -3.7640 -1.8272 -0.0390 H 0 0 0 0 0 0 2.6114 0.0911 -0.3213 C 0 0 0 0 0 0 2.7207 1.1482 -0.0654 H 0 0 0 0 0 0 2.5548 0.0099 -1.4102 H 0 0 0 0 0 0 -2.6133 0.0119 -0.2729 C 0 0 0 0 0 0 -2.5744 -0.0680 -1.3628 H 0 0 0 0 0 0 -2.7499 1.0653 -0.0149 H 0 0 0 0 0 0 1.3036 -0.4686 0.3072 C 0 0 0 0 0 0 1.2512 -1.5361 0.0731 H 0 0 0 0 0 0 1.3606 -0.3739 1.3960 H 0 0 0 0 0 0 -1.2778 -0.5078 0.3311 C 0 0 0 0 0 0 -1.3175 -0.4144 1.4208 H 0 0 0 0 0 0 -1.1974 -1.5732 0.0958 H 0 0 0 0 0 0 -0.0027 0.2191 -0.2073 C 0 0 0 0 0 0 -0.0113 0.1207 -1.2976 H 0 0 0 0 0 0 -0.0448 2.5998 -0.8526 O 0 0 0 0 0 0 -0.0568 3.5462 -0.6018 H 0 0 0 0 0 0 -0.0167 2.0725 1.3063 O 0 0 0 0 0 0 1 22 1 0 0 0 1 24 1 0 0 0 1 26 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 M END $$$$ Molecule-320-Zopiclone Cerius2 10300711153D 1 1.00000 44 47 0 0 0 0 0 0 0 0999 V2000 7.8799 -2.5129 0.6253 N 0 0 0 0 0 0 6.7705 -1.9015 1.1114 C 0 0 0 0 0 0 6.1364 -0.9033 0.3497 C 0 0 0 0 0 0 6.6785 -0.5651 -0.9046 C 0 0 0 0 0 0 7.8307 -1.2229 -1.3739 C 0 0 0 0 0 0 8.4421 -2.2213 -0.5795 C 0 0 0 0 0 0 9.5552 -2.8990 -0.9724 N 0 0 0 0 0 0 9.7258 -4.3254 -0.8188 C 0 0 0 0 0 0 10.6508 -2.3334 -1.5417 C 0 0 0 0 0 0 11.5861 -3.3169 -1.8173 C 0 0 0 0 0 0 11.0549 -4.5275 -1.3970 C 0 0 0 0 0 0 11.7673 -5.6737 -1.5611 N 0 0 0 0 0 0 13.0057 -5.6416 -2.1297 C 0 0 0 0 0 0 13.5455 -4.4047 -2.5522 C 0 0 0 0 0 0 12.8188 -3.2635 -2.3871 N 0 0 0 0 0 0 4.7489 -0.1279 0.9299 Cl 0 0 0 0 0 0 9.7698 -4.7232 0.5573 O 0 0 0 0 0 0 9.0563 -5.5963 1.3227 C 0 0 0 0 0 0 7.9062 -6.2867 1.0311 N 0 0 0 0 0 0 9.6132 -5.7611 2.4323 O 0 0 0 0 0 0 6.9192 -5.8531 0.0619 C 0 0 0 0 0 0 5.5053 -5.7695 0.6972 C 0 0 0 0 0 0 5.1486 -7.0366 1.4029 N 0 0 0 0 0 0 6.1835 -7.4204 2.4094 C 0 0 0 0 0 0 7.5729 -7.5176 1.7334 C 0 0 0 0 0 0 3.7675 -7.0256 1.9618 C 0 0 0 0 0 0 10.8261 -1.1164 -1.7815 O 0 0 0 0 0 0 6.4082 -2.1746 2.0268 H 0 0 0 0 0 0 6.2383 0.1566 -1.4805 H 0 0 0 0 0 0 8.2107 -0.9787 -2.2909 H 0 0 0 0 0 0 9.0210 -4.8930 -1.4265 H 0 0 0 0 0 0 13.5348 -6.5074 -2.2467 H 0 0 0 0 0 0 14.4724 -4.3603 -2.9794 H 0 0 0 0 0 0 7.1140 -4.8618 -0.3354 H 0 0 0 0 0 0 6.8994 -6.5562 -0.7758 H 0 0 0 0 0 0 5.4776 -4.9267 1.3962 H 0 0 0 0 0 0 4.7820 -5.5720 -0.0993 H 0 0 0 0 0 0 6.2271 -6.6877 3.2219 H 0 0 0 0 0 0 5.9416 -8.3956 2.8415 H 0 0 0 0 0 0 7.5516 -8.3359 1.0073 H 0 0 0 0 0 0 8.3049 -7.8018 2.4948 H 0 0 0 0 0 0 3.5232 -8.0009 2.3878 H 0 0 0 0 0 0 3.6599 -6.2662 2.7405 H 0 0 0 0 0 0 3.0407 -6.8235 1.1724 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 11 1 0 0 0 8 17 1 0 0 0 8 31 1 0 0 0 9 7 1 0 0 0 9 27 2 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 10 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END $$$$ Molecule-321-Caffeine Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 24 25 0 0 0 0 0 0 0 0999 V2000 0.8214 0.2222 -0.0012 C 0 0 0 0 0 0 0.3454 -1.0796 -0.0679 C 0 0 0 0 0 0 2.5020 -1.1294 -0.0938 C 0 0 0 0 0 0 3.4563 -1.4977 -0.1244 H 0 0 0 0 0 0 -0.1159 1.2684 0.0665 C 0 0 0 0 0 0 -1.8783 -0.3353 -0.0029 C 0 0 0 0 0 0 3.0833 1.2803 0.0328 C 0 0 0 0 0 0 4.1238 0.9484 0.0034 H 0 0 0 0 0 0 2.9133 1.9420 -0.8189 H 0 0 0 0 0 0 2.9324 1.8442 0.9556 H 0 0 0 0 0 0 -1.3744 -2.7718 -0.1427 C 0 0 0 0 0 0 -2.4552 -2.9242 -0.1393 H 0 0 0 0 0 0 -0.9864 -3.2204 -1.0604 H 0 0 0 0 0 0 -0.9672 -3.3182 0.7116 H 0 0 0 0 0 0 -2.4556 2.0393 0.1342 C 0 0 0 0 0 0 -3.0973 2.0042 -0.7496 H 0 0 0 0 0 0 -3.0782 1.9065 1.0222 H 0 0 0 0 0 0 -2.0343 3.0453 0.1851 H 0 0 0 0 0 0 1.4043 -1.9046 -0.1247 N 0 0 0 0 0 0 2.1719 0.1771 -0.0182 N 0 0 0 0 0 0 -0.9842 -1.3804 -0.0702 N 0 0 0 0 0 0 -1.4626 0.9811 0.0652 N 0 0 0 0 0 0 0.3142 2.4448 0.1268 O 0 0 0 0 0 0 -3.1087 -0.5876 -0.0036 O 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 20 1 0 0 0 2 19 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 2 0 0 0 3 20 1 0 0 0 5 22 1 0 0 0 5 23 2 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 6 24 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 22 1 0 0 0 M END $$$$ Molecule-322-Chlordiazepoxide Cerius2 10300711153D 1 1.00000 Structure written by Cerius2 SD Exporter 35 37 0 0 0 0 0 0 0 0999 V2000 4.6424 -0.6183 0.5104 C 0 0 0 0 0 0 5.6300 -0.7101 0.7598 H 0 0 0 0 0 0 4.2307 -0.8203 -0.8185 C 0 0 0 0 0 0 4.9185 -1.0611 -1.5357 H 0 0 0 0 0 0 3.6950 -0.2923 1.4966 C 0 0 0 0 0 0 3.9947 -0.1475 2.4637 H 0 0 0 0 0 0 2.8723 -0.6928 -1.1628 C 0 0 0 0 0 0 2.5941 -0.8426 -2.1367 H 0 0 0 0 0 0 2.3357 -0.1673 1.1535 C 0 0 0 0 0 0 1.6625 0.0655 1.8889 H 0 0 0 0 0 0 0.6164 2.2472 -0.3859 C 0 0 0 0 0 0 1.5630 2.2449 -0.7770 H 0 0 0 0 0 0 -1.9734 2.3435 0.6714 C 0 0 0 0 0 0 -2