corina 05111013463D 1 1.00000 0.00000 CORINA 3.46 0026 05.08.2008 64 64 0 0 0 0 0 0 0 0 13 V2000 -0.3696 1.8678 -2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 0.5362 -3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 0.1518 -4.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 1.0078 -4.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 2.3585 -4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 2.8113 -3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 4.2498 -3.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 5.0550 -3.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 4.6657 -1.9932 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 5.9749 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 7.1096 -2.6892 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 6.3908 -0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 7.7400 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 8.5919 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 9.8096 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 9.7333 0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 8.4789 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 8.2589 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 8.0458 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 10.9456 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 10.8239 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 12.7902 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 13.1957 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 11.6677 1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 12.4826 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 11.3592 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 20.2387 7.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 18.8575 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8458 18.1957 7.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0121 18.8097 7.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0882 20.1889 7.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 20.9335 7.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 22.4100 7.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9957 22.9944 7.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 23.3089 7.1724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3659 34.6464 12.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4053 33.3058 12.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5096 32.6060 12.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1291 31.3393 13.3161 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7379 31.2296 13.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2562 32.4160 12.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9232 33.1278 12.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0882 32.6916 12.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9922 30.3229 13.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9431 30.0366 13.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5701 28.5991 15.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7016 28.3089 14.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7149 29.6036 14.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9780 29.0194 13.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1271 30.0251 12.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9780 39.6464 20.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 44.6464 25.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9780 51.6887 30.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9967 50.3081 30.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1372 49.6464 30.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3034 50.2619 30.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3775 51.6406 30.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1922 52.3835 30.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2220 53.8668 30.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2887 54.4545 30.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0826 54.5555 30.3391 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1077 55.8053 30.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1389 57.3585 30.3527 S 0 0 0 0 0 0 0 0 0 0 0 0 42.3775 62.3585 35.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 14 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 21 16 1 0 0 0 0 23 22 1 0 0 0 0 24 22 2 0 0 0 0 25 23 2 0 0 0 0 20 24 1 0 0 0 0 26 25 1 0 0 0 0 26 20 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 37 1 0 0 0 0 38 42 1 0 0 0 0 41 43 2 0 0 0 0 39 44 1 0 0 0 0 45 40 1 0 0 0 0 47 46 1 0 0 0 0 48 46 2 0 0 0 0 49 47 2 0 0 0 0 44 48 1 0 0 0 0 50 49 1 0 0 0 0 50 44 2 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 53 1 0 0 0 0 58 59 1 0 0 0 0 59 61 1 0 0 0 0 59 60 2 0 0 0 0 61 62 2 0 0 0 0 62 63 2 0 0 0 0 A 51 KSCN A 52 reflux A 64 Acetonitrile M STY 1 1 GEN M SLB 1 1 1 M SCN 1 1 HT M SAL 1 11 53 54 55 56 57 58 59 60 61 62 63 M SDI 1 4 14.2121 -5.9052 14.2121 -9.5402 M SDI 1 4 9.1571 -9.5506 9.1571 -5.9156 M END $$$$