Molecule DSViewer 3D 0 37 41 0 0 0 0 0 0 0 0999 V2000 4.9462 1.5052 0.0006 C 0 0 0 0 0 0 0 0 0 1 3.5659 0.8160 -0.0046 C 0 0 0 0 0 0 0 0 0 2 3.7471 -0.6015 -0.0322 O 0 0 0 0 0 0 0 0 0 3 2.5120 -1.2658 -0.0225 C 0 0 0 0 0 0 0 0 0 4 1.4547 -0.6271 0.0080 O 0 0 0 0 0 0 0 0 0 5 2.5017 -2.7291 -0.0263 C 0 0 0 0 0 0 0 0 0 6 3.7584 -3.4049 -0.0529 C 0 0 0 0 0 0 0 0 0 7 3.8028 -4.7257 -0.0213 C 0 0 0 0 0 0 0 0 0 8 2.5871 -5.5827 0.0467 C 0 0 0 0 0 0 0 0 0 9 1.4131 -4.9360 0.0363 C 0 0 0 0 0 0 0 0 0 10 1.3697 -3.4379 0.0081 C 0 0 0 0 0 0 0 0 0 11 2.7110 -7.1167 0.0805 N 0 0 3 0 0 0 0 0 0 12 1.7097 -8.1072 -0.2123 C 0 0 0 0 0 0 0 0 0 13 0.2315 -7.8876 -0.4457 C 0 0 0 0 0 0 0 0 0 14 2.2793 -9.3210 -0.2763 C 0 0 0 0 0 0 0 0 0 15 3.7194 -9.1710 0.0402 C 0 0 0 0 0 0 0 0 0 16 4.7146 -10.4083 0.1066 C 0 0 0 0 0 0 0 0 0 17 6.0703 -10.3918 0.0163 C 0 0 0 0 0 0 0 0 0 18 7.0011 -9.0785 -0.2513 S 0 0 0 0 0 0 0 0 0 19 8.5352 -9.6238 -0.0262 C 0 0 0 0 0 0 0 0 0 20 9.5791 -8.8712 0.0595 N 0 0 0 0 0 0 0 0 0 21 9.5697 -7.4052 -0.0118 C 0 0 0 0 0 0 0 0 0 22 8.3276 -6.6195 -0.1173 C 0 0 0 0 0 0 0 0 0 23 8.3314 -5.2907 -0.1428 C 0 0 0 0 0 0 0 0 0 24 9.5889 -4.5763 -0.0726 C 0 0 0 0 0 0 0 0 0 25 10.7289 -5.2596 0.0197 C 0 0 0 0 0 0 0 0 0 26 10.7210 -6.7380 0.0582 C 0 0 0 0 0 0 0 0 0 27 8.4627 -11.0673 0.1265 N 0 0 3 0 0 0 0 0 0 28 9.6378 -11.9432 0.3069 C 0 0 3 0 0 0 0 0 0 29 10.9239 -11.4408 -0.3385 C 0 0 0 0 0 0 0 0 0 30 11.8742 -12.6218 -0.0526 C 0 0 0 0 0 0 0 0 0 31 10.9405 -13.8817 -0.0961 C 0 0 0 0 0 0 0 0 0 32 9.5244 -13.3043 -0.3595 C 0 0 0 0 0 0 0 0 0 33 7.0313 -11.5371 0.1513 C 0 0 0 0 0 0 0 0 0 34 6.6772 -12.7121 0.3130 O 0 0 0 0 0 0 0 0 0 35 3.9231 -7.8603 0.3175 C 0 0 0 0 0 0 0 0 0 36 5.1622 -7.2637 0.8687 C 0 0 0 0 0 0 0 0 0 37 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 9 12 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 20 28 1 0 0 0 28 29 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 28 34 1 0 0 0 34 35 2 0 0 0 16 36 2 0 0 0 36 37 1 0 0 0 M END > 540978 > 6.758 > 89.19 > 1169.45 > 5.93202 $$$$ Molecule SciTegic12121219053D 32 35 0 0 0 0 999 V2000 1.2872 -9.4494 0.0007 O 0 0 0 0 0 0 0 0 0 1 0 0 2.2032 -8.4039 0.0006 C 0 0 0 0 0 0 0 0 0 2 0 0 1.7387 -7.0433 0.0020 C 0 0 0 0 0 0 0 0 0 3 0 0 2.6146 -6.0453 0.0019 C 0 0 0 0 0 0 0 0 0 4 0 0 4.0488 -6.2524 0.0002 C 0 0 0 0 0 0 0 0 0 5 0 0 4.4647 -7.5232 -0.0010 C 0 0 0 0 0 0 0 0 0 6 0 0 3.5103 -8.6448 -0.0008 C 0 0 0 0 0 0 0 0 0 7 0 0 5.0671 -5.1415 -0.0002 N 0 0 0 0 0 0 0 0 0 8 0 0 6.4649 -5.4362 -0.0001 C 0 0 0 0 0 0 0 0 0 9 0 0 7.1670 -4.3219 0.0002 C 0 0 0 0 0 0 0 0 0 10 0 0 6.2680 -3.1730 0.0001 C 0 0 0 0 0 0 0 0 0 11 0 0 4.9531 -3.5951 -0.0002 C 0 0 0 0 0 0 0 0 0 12 0 0 3.6163 -2.6551 -0.0004 C 0 0 0 0 0 0 0 0 0 13 0 0 2.2639 -3.1847 -0.0039 C 0 0 0 0 0 0 0 0 0 14 0 0 1.1924 -2.3997 -0.0038 C 0 0 0 0 0 0 0 0 0 15 0 0 1.3655 -0.9722 -0.0003 C 0 0 0 0 0 0 0 0 0 16 0 0 2.5385 -0.4909 0.0026 N 0 0 0 0 0 0 0 0 0 17 0 0 3.6784 -1.3239 0.0027 C 0 0 0 0 0 0 0 0 0 18 0 0 6.9178 -1.8621 -0.0001 N 0 0 0 0 0 0 0 0 0 19 0 0 6.1530 -0.9979 -0.0022 O 0 0 0 0 0 0 0 0 0 20 0 0 8.0654 -2.1226 0.0014 O 0 0 0 0 0 0 0 0 0 21 0 0 7.0830 -6.7202 0.0000 N 0 0 0 0 0 0 0 0 0 22 0 0 8.3562 -6.8279 0.0001 C 0 0 0 0 0 0 0 0 0 23 0 0 8.9769 -8.0986 0.0002 N 0 0 0 0 0 0 0 0 0 24 0 0 10.3108 -8.1950 0.0001 C 0 0 0 0 0 0 0 0 0 25 0 0 11.0008 -7.1696 -0.0001 O 0 0 0 0 0 0 0 0 0 26 0 0 10.9701 -9.5129 0.0002 C 0 0 0 0 0 0 0 0 0 27 0 0 12.4374 -9.5966 0.0001 C 0 0 0 0 0 0 0 0 0 28 0 0 13.0405 -10.7853 0.0002 C 0 0 0 0 0 0 0 0 0 29 0 0 12.2405 -12.0126 0.0005 C 0 0 0 0 0 0 0 0 0 30 0 0 10.9099 -11.9392 0.0006 C 0 0 0 0 0 0 0 0 0 31 0 0 10.2436 -10.6297 0.0005 C 0 0 0 0 0 0 0 0 0 32 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 5 8 1 0 8 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 11 19 1 0 19 20 2 0 19 21 2 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 32 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > Molecule > 529430 > 3.892 > 125.33 > 299 > 6.52433 $$$$ Molecule SciTegic12121219053D 34 37 0 0 0 0 999 V2000 9.0126 -10.6225 -0.0105 C 0 0 0 0 0 0 0 0 0 1 0 0 10.0273 -9.4691 -0.0032 C 0 0 0 0 0 0 0 0 0 2 0 0 9.3376 -8.2144 -0.0019 O 0 0 0 0 0 0 0 0 0 3 0 0 10.2760 -7.1922 0.0020 C 0 0 0 0 0 0 0 0 0 4 0 0 11.4749 -7.4957 0.0037 O 0 0 0 0 0 0 0 0 0 5 0 0 9.8403 -5.7622 0.0028 C 0 0 0 0 0 0 0 0 0 6 0 0 10.6360 -4.6811 0.0039 C 0 0 0 0 0 0 0 0 0 7 0 0 12.1586 -4.7453 0.0049 C 0 0 0 0 0 0 0 0 0 8 0 0 9.7825 -3.4839 0.0030 N 0 0 0 0 0 0 0 0 0 9 0 0 10.2020 -2.0501 0.0010 C 0 0 0 0 0 0 0 0 0 10 0 0 9.2017 -0.9625 -0.0023 C 0 0 0 0 0 0 0 0 0 11 0 0 9.5720 0.3172 -0.0051 C 0 0 0 0 0 0 0 0 0 12 0 0 10.9850 0.6713 -0.0047 C 0 0 0 0 0 0 0 0 0 13 0 0 11.9014 -0.2904 -0.0016 C 0 0 0 0 0 0 0 0 0 14 0 0 11.4907 -1.6947 0.0012 C 0 0 0 0 0 0 0 0 0 15 0 0 8.4305 -3.9842 0.0024 C 0 0 0 0 0 0 0 0 0 16 0 0 7.1628 -3.2677 0.0019 C 0 0 0 0 0 0 0 0 0 17 0 0 6.0306 -3.9761 0.0013 C 0 0 0 0 0 0 0 0 0 18 0 0 6.0496 -5.4695 0.0009 C 0 0 0 0 0 0 0 0 0 19 0 0 4.7753 -6.1433 0.0001 O 0 0 0 0 0 0 0 0 0 20 0 0 4.7211 -7.5761 -0.0004 C 0 0 0 0 0 0 0 0 0 21 0 0 5.7289 -8.2921 -0.0004 O 0 0 0 0 0 0 0 0 0 22 0 0 3.3629 -8.2365 -0.0008 C 0 0 0 0 0 0 0 0 0 23 0 0 3.5078 -9.6663 -0.0009 O 0 0 0 0 0 0 0 0 0 24 0 0 2.2532 -10.3102 -0.0004 C 0 0 0 0 0 0 0 0 0 25 0 0 1.0008 -9.5341 0.0000 C 0 0 0 0 0 0 0 0 0 26 0 0 -0.1751 -10.1624 0.0005 C 0 0 0 0 0 0 0 0 0 27 0 0 -0.2245 -11.6269 0.0006 C 0 0 0 0 0 0 0 0 0 28 0 0 -1.7494 -12.4422 0.0013 Cl 0 0 0 0 0 0 0 0 0 29 0 0 0.9061 -12.3304 0.0002 C 0 0 0 0 0 0 0 0 0 30 0 0 2.2012 -11.6418 -0.0003 C 0 0 0 0 0 0 0 0 0 31 0 0 3.6637 -12.5597 -0.0007 Cl 0 0 0 0 0 0 0 0 0 32 0 0 7.2311 -6.1046 0.0013 C 0 0 0 0 0 0 0 0 0 33 0 0 8.4541 -5.3016 0.0020 C 0 0 0 0 0 0 0 0 0 34 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 34 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 9 16 1 0 16 34 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 31 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 31 32 1 0 19 33 2 0 33 34 1 0 M END > Molecule > 535023 > 6.851 > 66.76 > 428.67 > 6.36788 $$$$ Molecule SciTegic12121219053D 28 30 0 0 0 0 999 V2000 4.5726 -11.7245 0.0201 C 0 0 0 0 0 0 0 0 0 1 0 0 5.6625 -10.6875 -0.3048 C 0 0 0 0 0 0 0 0 0 2 0 0 5.1442 -9.3709 -0.1017 O 0 0 0 0 0 0 0 0 0 3 0 0 6.1588 -8.4342 -0.2881 C 0 0 0 0 0 0 0 0 0 4 0 0 7.2727 -8.8357 -0.6181 O 0 0 0 0 0 0 0 0 0 5 0 0 5.8747 -6.9808 -0.1123 C 0 0 0 0 0 0 0 0 0 6 0 0 6.7298 -5.9271 0.0013 C 0 0 0 0 0 0 0 0 0 7 0 0 8.3133 -5.8996 0.0305 C 0 0 0 0 0 0 0 0 0 8 0 0 9.1891 -7.1095 -0.0141 N 0 0 0 0 0 0 0 0 0 9 0 0 10.5896 -6.6122 -0.0974 C 0 0 0 0 0 0 0 0 0 10 0 0 10.7777 -5.6410 -1.2821 C 0 0 0 0 0 0 0 0 0 11 0 0 9.1469 -7.9264 1.2307 C 0 0 0 0 0 0 0 0 0 12 0 0 10.0477 -9.1770 1.0325 C 0 0 0 0 0 0 0 0 0 13 0 0 5.8802 -4.6966 0.0861 N 0 0 0 0 0 0 0 0 0 14 0 0 6.3179 -3.2533 0.1055 C 0 0 0 0 0 0 0 0 0 15 0 0 5.3225 -2.1573 0.0986 C 0 0 0 0 0 0 0 0 0 16 0 0 5.6934 -0.8786 0.0810 C 0 0 0 0 0 0 0 0 0 17 0 0 7.1040 -0.5274 0.0731 C 0 0 0 0 0 0 0 0 0 18 0 0 8.0179 -1.4913 0.0841 C 0 0 0 0 0 0 0 0 0 19 0 0 7.6055 -2.8958 0.0963 C 0 0 0 0 0 0 0 0 0 20 0 0 4.5241 -5.1531 0.0564 C 0 0 0 0 0 0 0 0 0 21 0 0 3.2696 -4.3956 0.1023 C 0 0 0 0 0 0 0 0 0 22 0 0 2.1155 -5.0620 0.0286 C 0 0 0 0 0 0 0 0 0 23 0 0 0.4697 -4.1116 0.0685 Br 0 0 0 0 0 0 0 0 0 24 0 0 2.1129 -6.5401 -0.0907 C 0 0 0 0 0 0 0 0 0 25 0 0 0.9059 -7.2265 -0.1654 O 0 0 0 0 0 0 0 0 0 26 0 0 3.2654 -7.2131 -0.1291 C 0 0 0 0 0 0 0 0 0 27 0 0 4.5104 -6.4596 -0.0517 C 0 0 0 0 0 0 0 0 0 28 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 28 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 7 14 1 0 14 15 1 0 15 20 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 14 21 1 0 21 28 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 M END > Molecule > 525343 > 5.465 > 54.7 > 997.84 > 6.00094 $$$$ Molecule SciTegic12121219053D 22 24 0 0 0 0 999 V2000 4.0750 -11.9898 -0.0080 C 0 0 0 0 0 0 0 0 0 1 0 0 5.1492 -10.8895 -0.0030 C 0 0 0 0 0 0 0 0 0 2 0 0 4.5216 -9.6034 -0.0018 O 0 0 0 0 0 0 0 0 0 3 0 0 5.5022 -8.6167 0.0008 C 0 0 0 0 0 0 0 0 0 4 0 0 6.6882 -8.9633 0.0018 O 0 0 0 0 0 0 0 0 0 5 0 0 5.1143 -7.1731 0.0015 C 0 0 0 0 0 0 0 0 0 6 0 0 5.9412 -6.1133 0.0022 C 0 0 0 0 0 0 0 0 0 7 0 0 7.4597 -6.2207 0.0026 C 0 0 0 0 0 0 0 0 0 8 0 0 5.1173 -4.8923 0.0018 N 0 0 0 0 0 0 0 0 0 9 0 0 5.5710 -3.4721 0.0007 C 0 0 0 0 0 0 0 0 0 10 0 0 4.5947 -2.3624 -0.0036 C 0 0 0 0 0 0 0 0 0 11 0 0 4.9923 -1.0914 -0.0053 C 0 0 0 0 0 0 0 0 0 12 0 0 6.4119 -0.7694 -0.0026 C 0 0 0 0 0 0 0 0 0 13 0 0 7.3072 -1.7513 0.0014 C 0 0 0 0 0 0 0 0 0 14 0 0 6.8664 -3.1469 0.0030 C 0 0 0 0 0 0 0 0 0 15 0 0 3.7551 -5.3566 0.0014 C 0 0 0 0 0 0 0 0 0 16 0 0 2.5003 -4.6037 0.0014 C 0 0 0 0 0 0 0 0 0 17 0 0 1.3516 -5.2859 0.0012 C 0 0 0 0 0 0 0 0 0 18 0 0 1.3582 -6.7737 0.0010 C 0 0 0 0 0 0 0 0 0 19 0 0 0.1549 -7.4711 0.0008 O 0 0 0 0 0 0 0 0 0 20 0 0 2.5151 -7.4423 0.0009 C 0 0 0 0 0 0 0 0 0 21 0 0 3.7482 -6.6719 0.0012 C 0 0 0 0 0 0 0 0 0 22 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 22 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 9 16 1 0 16 22 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 M END > Molecule > 542534 > 4.013 > 51.46 > 474.88 > 6.32342 $$$$ Molecule SciTegic12121219053D 27 31 0 0 0 0 999 V2000 8.1187 -1.0856 -0.0171 C 0 0 0 0 0 0 0 0 0 1 0 0 7.6660 -2.5341 -0.0033 C 0 0 0 0 0 0 0 0 0 2 0 0 6.3735 -2.8539 0.0055 C 0 0 0 0 0 0 0 0 0 3 0 0 6.2831 -4.3058 0.0170 C 0 0 0 0 0 0 0 0 0 4 0 0 4.9572 -5.0496 0.0309 C 0 0 0 0 0 0 0 0 0 5 0 0 4.8827 -6.4786 0.0111 N 0 0 0 0 0 0 0 0 0 6 0 0 3.7038 -7.0873 -0.0051 C 0 0 0 0 0 0 0 0 0 7 0 0 3.6511 -8.3218 -0.0201 O 0 0 0 0 0 0 0 0 0 8 0 0 2.4680 -6.3070 -0.0056 C 0 0 0 0 0 0 0 0 0 9 0 0 1.1788 -6.9983 -0.0192 C 0 0 0 0 0 0 0 0 0 10 0 0 0.0470 -6.2976 -0.0202 C 0 0 0 0 0 0 0 0 0 11 0 0 0.0927 -4.8341 -0.0081 C 0 0 0 0 0 0 0 0 0 12 0 0 1.2660 -4.2039 0.0040 C 0 0 0 0 0 0 0 0 0 13 0 0 2.5111 -4.9730 0.0054 C 0 0 0 0 0 0 0 0 0 14 0 0 3.7387 -4.3038 0.0180 N 0 0 0 0 0 0 0 0 0 15 0 0 7.5087 -4.8399 0.0149 C 0 0 0 0 0 0 0 0 0 16 0 0 7.7788 -6.3341 0.0264 C 0 0 0 0 0 0 0 0 0 17 0 0 8.4730 -3.7544 0.0023 N 0 0 0 0 0 0 0 0 0 18 0 0 9.9770 -3.8633 -0.0007 C 0 0 0 0 0 0 0 0 0 19 0 0 10.6782 -5.2028 0.0029 C 0 0 0 0 0 0 0 0 0 20 0 0 12.0094 -5.3046 0.0015 C 0 0 0 0 0 0 0 0 0 21 0 0 12.7678 -4.0879 -0.0034 C 0 0 0 0 0 0 0 0 0 22 0 0 14.0965 -3.9560 -0.0051 O 0 0 0 0 0 0 0 0 0 23 0 0 14.4223 -2.5530 -0.0098 C 0 0 0 0 0 0 0 0 0 24 0 0 13.1118 -1.9524 -0.0108 O 0 0 0 0 0 0 0 0 0 25 0 0 12.1930 -2.9226 -0.0068 C 0 0 0 0 0 0 0 0 0 26 0 0 10.7535 -2.7702 -0.0055 C 0 0 0 0 0 0 0 0 0 27 0 0 1 2 1 0 2 18 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 14 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 4 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 27 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 26 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > Molecule > 537810 > 3.383 > 64.52 > 730.53 > 6.13636 $$$$ Molecule SciTegic12121219053D 29 33 0 0 0 0 999 V2000 6.4589 0.7749 -0.0080 C 0 0 0 0 0 0 0 0 0 1 0 0 5.1240 0.2399 0.0023 O 0 0 0 0 0 0 0 0 0 2 0 0 5.1492 -1.1617 0.0020 C 0 0 0 0 0 0 0 0 0 3 0 0 6.4041 -1.8762 -0.0078 C 0 0 0 0 0 0 0 0 0 4 0 0 6.4142 -3.2039 -0.0079 C 0 0 0 0 0 0 0 0 0 5 0 0 5.2042 -4.0035 0.0017 C 0 0 0 0 0 0 0 0 0 6 0 0 4.0559 -3.3249 0.0104 C 0 0 0 0 0 0 0 0 0 7 0 0 4.0165 -1.8547 0.0108 C 0 0 0 0 0 0 0 0 0 8 0 0 5.2462 -5.5895 0.0012 C 0 0 0 0 0 0 0 0 0 9 0 0 4.1751 -6.4408 0.0022 C 0 0 0 0 0 0 0 0 0 10 0 0 4.6460 -7.7925 0.0003 C 0 0 0 0 0 0 0 0 0 11 0 0 3.7618 -8.8985 0.0002 N 0 0 0 0 0 0 0 0 0 12 0 0 4.2310 -10.2593 -0.0017 C 0 0 0 0 0 0 0 0 0 13 0 0 2.3783 -8.6659 0.0019 C 0 0 0 0 0 0 0 0 0 14 0 0 1.6029 -9.6286 0.0016 O 0 0 0 0 0 0 0 0 0 15 0 0 1.8529 -7.3552 0.0037 N 0 0 0 0 0 0 0 0 0 16 0 0 0.4307 -7.1709 0.0050 C 0 0 0 0 0 0 0 0 0 17 0 0 2.6923 -6.2276 0.0040 C 0 0 0 0 0 0 0 0 0 18 0 0 2.1642 -5.1168 0.0054 O 0 0 0 0 0 0 0 0 0 19 0 0 5.9731 -7.7994 -0.0018 C 0 0 0 0 0 0 0 0 0 20 0 0 6.8079 -8.9062 -0.0044 N 0 0 0 0 0 0 0 0 0 21 0 0 8.0124 -8.7697 -0.0056 N 0 0 0 0 0 0 0 0 0 22 0 0 8.6324 -7.4990 -0.0041 C 0 0 0 0 0 0 0 0 0 23 0 0 10.1001 -7.4417 -0.0050 C 0 0 0 0 0 0 0 0 0 24 0 0 10.7304 -6.2726 -0.0035 C 0 0 0 0 0 0 0 0 0 25 0 0 9.9574 -5.0490 -0.0006 C 0 0 0 0 0 0 0 0 0 26 0 0 8.6286 -5.1039 0.0002 C 0 0 0 0 0 0 0 0 0 27 0 0 7.9058 -6.3718 -0.0018 C 0 0 0 0 0 0 0 0 0 28 0 0 6.4493 -6.5245 -0.0012 N 0 0 0 0 0 0 0 0 0 29 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 6 9 1 0 9 29 1 0 9 10 2 0 10 18 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 11 20 2 0 20 29 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 28 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 M END > Molecule > 537194 > 2.945 > 80.03 > 991.08 > 6.00389 $$$$ Molecule SciTegic12121219053D 44 48 0 0 0 0 999 V2000 -2.1033 -8.2888 -0.1154 O 0 0 0 0 0 0 0 0 0 1 0 0 -0.7189 -8.3949 -0.1991 C 0 0 0 0 0 0 0 0 0 2 0 0 -0.2004 -9.4558 -0.5644 O 0 0 0 0 0 0 0 0 0 3 0 0 0.1455 -7.2236 0.1620 C 0 0 0 0 0 0 0 0 0 4 0 0 -0.4980 -6.4221 1.0821 F 0 0 0 0 0 0 0 0 0 5 0 0 1.3733 -7.6594 0.6160 F 0 0 0 0 0 0 0 0 0 6 0 0 0.3542 -6.4781 -0.9804 F 0 0 0 0 0 0 0 0 0 7 0 0 4.9016 1.6667 -0.1059 Cl 0 0 0 0 0 0 0 0 0 8 0 0 6.0930 0.4132 -0.0758 C 0 0 0 0 0 0 0 0 0 9 0 0 5.6851 -0.9926 -0.1244 C 0 0 0 0 0 0 0 0 0 10 0 0 6.6039 -1.9591 -0.0992 C 0 0 0 0 0 0 0 0 0 11 0 0 8.0370 -1.6232 -0.0182 C 0 0 0 0 0 0 0 0 0 12 0 0 8.3921 -0.3373 0.0268 C 0 0 0 0 0 0 0 0 0 13 0 0 7.3841 0.7248 -0.0071 C 0 0 0 0 0 0 0 0 0 14 0 0 9.0893 -2.6085 0.0469 N 0 0 0 0 0 0 0 0 0 15 0 0 10.4199 -2.2237 0.2182 C 0 0 0 0 0 0 0 0 0 16 0 0 11.1598 -3.3280 0.3242 C 0 0 0 0 0 0 0 0 0 17 0 0 10.2753 -4.4994 0.2081 C 0 0 0 0 0 0 0 0 0 18 0 0 9.0341 -4.0534 0.0231 C 0 0 0 0 0 0 0 0 0 19 0 0 7.7771 -4.9665 -0.1493 C 0 0 0 0 0 0 0 0 0 20 0 0 8.0027 -6.4651 -0.0006 N 0 0 0 0 0 0 0 0 0 21 0 0 6.6803 -7.1433 0.0552 C 0 0 0 0 0 0 0 0 0 22 0 0 6.8714 -8.6408 0.4061 C 0 0 0 0 0 0 0 0 0 23 0 0 7.7066 -9.3786 -0.6705 C 0 0 0 0 0 0 0 0 0 24 0 0 9.0441 -8.5945 -0.8313 C 0 0 0 0 0 0 0 0 0 25 0 0 8.7827 -7.0814 -1.1299 C 0 0 0 0 0 0 0 0 0 26 0 0 8.0532 -10.7936 -0.2662 N 0 0 0 0 0 0 0 0 0 27 0 0 9.1813 -11.5066 -0.8119 C 0 0 0 0 0 0 0 0 0 28 0 0 9.2377 -12.8014 0.1151 C 0 0 2 0 0 0 0 0 0 29 0 0 8.3806 -12.5087 1.1835 O 0 0 0 0 0 0 0 0 0 30 0 0 7.5352 -11.4944 0.8351 C 0 0 0 0 0 0 0 0 0 31 0 0 6.6025 -11.1336 1.5615 O 0 0 0 0 0 0 0 0 0 32 0 0 10.6846 -13.1623 0.3943 C 0 0 0 0 0 0 0 0 0 33 0 0 11.7459 -12.4609 -0.3426 C 0 0 0 0 0 0 0 0 0 34 0 0 13.0216 -12.7961 -0.1675 C 0 0 0 0 0 0 0 0 0 35 0 0 13.3725 -13.8641 0.7667 C 0 0 0 0 0 0 0 0 0 36 0 0 12.4166 -14.4947 1.4489 C 0 0 0 0 0 0 0 0 0 37 0 0 11.0070 -14.1314 1.2544 C 0 0 0 0 0 0 0 0 0 38 0 0 8.5809 -14.0804 -0.3812 C 0 0 0 0 0 0 0 0 0 39 0 0 9.2642 -14.9768 -1.3320 C 0 0 0 0 0 0 0 0 0 40 0 0 8.7441 -16.1745 -1.5840 C 0 0 0 0 0 0 0 0 0 41 0 0 7.4997 -16.5575 -0.9306 C 0 0 0 0 0 0 0 0 0 42 0 0 6.9115 -15.7034 -0.0965 C 0 0 0 0 0 0 0 0 0 43 0 0 7.5000 -14.4584 0.1823 N 0 0 0 0 0 0 0 0 0 44 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 8 9 1 0 9 14 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 12 15 1 0 15 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 26 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 29 33 1 0 33 38 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 29 39 1 0 39 44 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 M END > Molecule > 530611 > 5.684 > 50.6 > 474.89 > 6.32341 $$$$ Molecule SciTegic12121219053D 26 28 0 0 0 0 999 V2000 9.5576 -5.7013 -0.0095 C 0 0 0 0 0 0 0 0 0 1 0 0 8.4951 -6.1394 -0.0169 C 0 0 0 0 0 0 0 0 0 2 0 0 7.4641 -7.1019 0.0015 C 0 0 0 0 0 0 0 0 0 3 0 0 5.9550 -7.0646 0.0013 C 0 0 0 0 0 0 0 0 0 4 0 0 5.1637 -8.1414 0.0034 C 0 0 0 0 0 0 0 0 0 5 0 0 5.5972 -9.5378 0.0050 C 0 0 0 0 0 0 0 0 0 6 0 0 4.7576 -10.4449 0.0078 O 0 0 0 0 0 0 0 0 0 7 0 0 6.9528 -9.8484 0.0027 O 0 0 0 0 0 0 0 0 0 8 0 0 7.1177 -11.2669 0.0044 C 0 0 0 0 0 0 0 0 0 9 0 0 8.6184 -11.6116 -0.0014 C 0 0 0 0 0 0 0 0 0 10 0 0 3.7916 -7.6678 0.0018 C 0 0 0 0 0 0 0 0 0 11 0 0 2.5687 -8.4336 0.0003 C 0 0 0 0 0 0 0 0 0 12 0 0 1.4200 -7.7495 -0.0034 C 0 0 0 0 0 0 0 0 0 13 0 0 0.2085 -8.4336 -0.0051 O 0 0 0 0 0 0 0 0 0 14 0 0 1.4312 -6.2487 -0.0051 C 0 0 0 0 0 0 0 0 0 15 0 0 2.5848 -5.5771 -0.0034 C 0 0 0 0 0 0 0 0 0 16 0 0 3.8026 -6.3540 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0 5.1341 -5.9181 0.0002 N 0 0 0 0 0 0 0 0 0 18 0 0 5.5387 -4.5751 -0.0095 C 0 0 0 0 0 0 0 0 0 19 0 0 4.5849 -3.4950 0.0017 C 0 0 0 0 0 0 0 0 0 20 0 0 4.9942 -2.2258 0.0029 C 0 0 0 0 0 0 0 0 0 21 0 0 6.4308 -1.9212 0.0003 C 0 0 0 0 0 0 0 0 0 22 0 0 6.8608 -0.6002 0.0010 O 0 0 0 0 0 0 0 0 0 23 0 0 5.7294 0.2759 0.0041 C 0 0 0 0 0 0 0 0 0 24 0 0 7.3129 -2.9070 -0.0098 C 0 0 0 0 0 0 0 0 0 25 0 0 6.3822 -3.8143 0.0239 C 0 0 0 0 0 0 0 0 0 26 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 18 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 5 11 1 0 11 17 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 26 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 25 26 1 0 M END > Molecule > 534556 > 5.12 > 60.69 > 137.54 > 6.86157 $$$$ Molecule SciTegic12121219053D 21 22 0 0 0 0 999 V2000 1.2035 -5.9239 0.0003 C 0 0 0 0 0 0 0 0 0 1 0 0 2.6885 -6.2163 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0 3.1475 -7.4658 0.0002 C 0 0 0 0 0 0 0 0 0 3 0 0 4.6006 -7.4012 -0.0002 C 0 0 0 0 0 0 0 0 0 4 0 0 5.4572 -8.6163 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 4.9166 -9.7286 0.0005 O 0 0 0 0 0 0 0 0 0 6 0 0 6.8473 -8.5358 0.0000 O 0 0 0 0 0 0 0 0 0 7 0 0 7.4254 -9.8386 0.0004 C 0 0 0 0 0 0 0 0 0 8 0 0 8.9171 -9.6962 0.0007 C 0 0 0 0 0 0 0 0 0 9 0 0 9.7294 -10.8309 0.0013 N 0 0 0 0 0 0 0 0 0 10 0 0 9.4269 -8.5698 0.0005 O 0 0 0 0 0 0 0 0 0 11 0 0 4.9995 -6.1222 -0.0007 C 0 0 0 0 0 0 0 0 0 12 0 0 6.4599 -5.6873 -0.0012 C 0 0 0 0 0 0 0 0 0 13 0 0 3.8073 -5.2816 -0.0005 N 0 0 0 0 0 0 0 0 0 14 0 0 3.7434 -3.7730 -0.0005 C 0 0 0 0 0 0 0 0 0 15 0 0 2.4522 -3.0463 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0 2.4024 -1.7156 0.0002 C 0 0 0 0 0 0 0 0 0 17 0 0 3.6318 -0.9401 0.0000 C 0 0 0 0 0 0 0 0 0 18 0 0 3.5848 0.3994 0.0003 F 0 0 0 0 0 0 0 0 0 19 0 0 4.8027 -1.5661 -0.0005 C 0 0 0 0 0 0 0 0 0 20 0 0 4.8528 -3.0276 -0.0007 C 0 0 0 0 0 0 0 0 0 21 0 0 1 2 1 0 2 14 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 4 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 21 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 M END > Molecule > 539434 > 1.912 > 74.31 > 331.14 > 6.47999 $$$$ Molecule SciTegic12121219053D 28 31 0 0 0 0 999 V2000 4.4566 -11.6468 -0.0256 C 0 0 0 0 0 0 0 0 0 1 0 0 5.5498 -10.6011 0.2516 C 0 0 0 0 0 0 0 0 0 2 0 0 5.0083 -9.2871 0.0933 O 0 0 0 0 0 0 0 0 0 3 0 0 6.0167 -8.3483 0.2754 C 0 0 0 0 0 0 0 0 0 4 0 0 7.1450 -8.7575 0.5496 O 0 0 0 0 0 0 0 0 0 5 0 0 5.7186 -6.8826 0.1408 C 0 0 0 0 0 0 0 0 0 6 0 0 6.5618 -5.8210 0.1395 C 0 0 0 0 0 0 0 0 0 7 0 0 8.1248 -5.8187 0.2909 C 0 0 0 0 0 0 0 0 0 8 0 0 8.8821 -7.0802 0.1698 N 0 0 0 0 0 0 0 0 0 9 0 0 10.2695 -6.8741 0.5777 C 0 0 0 0 0 0 0 0 0 10 0 0 10.9258 -8.2185 0.2058 C 0 0 0 0 0 0 0 0 0 11 0 0 10.0689 -8.7017 -0.9961 C 0 0 0 0 0 0 0 0 0 12 0 0 9.0914 -7.5236 -1.2207 C 0 0 0 0 0 0 0 0 0 13 0 0 5.7189 -4.5948 0.0198 N 0 0 0 0 0 0 0 0 0 14 0 0 6.1523 -3.1557 -0.0142 C 0 0 0 0 0 0 0 0 0 15 0 0 5.1564 -2.0610 -0.0485 C 0 0 0 0 0 0 0 0 0 16 0 0 5.5259 -0.7822 -0.0678 C 0 0 0 0 0 0 0 0 0 17 0 0 6.9367 -0.4304 -0.0598 C 0 0 0 0 0 0 0 0 0 18 0 0 7.8514 -1.3937 -0.0344 C 0 0 0 0 0 0 0 0 0 19 0 0 7.4413 -2.8002 -0.0096 C 0 0 0 0 0 0 0 0 0 20 0 0 4.3642 -5.0582 -0.0264 C 0 0 0 0 0 0 0 0 0 21 0 0 3.1074 -4.3086 -0.0883 C 0 0 0 0 0 0 0 0 0 22 0 0 1.9562 -4.9831 -0.0718 C 0 0 0 0 0 0 0 0 0 23 0 0 0.3060 -4.0412 -0.1224 Br 0 0 0 0 0 0 0 0 0 24 0 0 1.9596 -6.4659 -0.0052 C 0 0 0 0 0 0 0 0 0 25 0 0 0.7552 -7.1602 0.0152 O 0 0 0 0 0 0 0 0 0 26 0 0 3.1143 -7.1329 0.0394 C 0 0 0 0 0 0 0 0 0 27 0 0 4.3545 -6.3732 0.0306 C 0 0 0 0 0 0 0 0 0 28 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 28 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 7 14 1 0 14 15 1 0 15 20 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 14 21 1 0 21 28 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 M END > Molecule > 542463 > 5.229 > 54.7 > 1010.86 > 5.99531 $$$$ SciTegic12121219052D 30 33 0 0 0 0 999 V2000 1.9001 -5.9161 0.0000 C 0 0 2.8513 -6.2248 0.0000 C 0 0 3.1578 -7.1766 0.0000 C 0 0 4.1593 -7.1766 0.0000 C 0 0 4.7461 -7.9863 0.0000 C 0 0 5.7408 -7.8830 0.0000 C 0 0 6.2393 -7.0158 0.0000 S 0 0 7.2214 -7.2266 0.0000 C 0 0 7.3222 -8.2231 0.0000 N 0 0 6.4067 -8.6290 0.0000 C 0 0 6.1960 -9.6065 0.0000 O 0 0 7.9665 -6.5596 0.0000 N 0 0 7.7614 -5.5808 0.0000 C 0 0 6.8054 -5.2703 0.0000 C 0 0 6.6003 -4.2915 0.0000 C 0 0 7.3415 -3.6202 0.0000 C 0 0 7.1321 -2.6423 0.0000 Cl 0 0 8.2975 -3.9307 0.0000 C 0 0 8.5123 -4.9127 0.0000 C 0 0 4.4711 -6.2248 0.0000 C 0 0 5.4226 -5.9171 0.0000 C 0 0 3.6586 -5.6340 0.0000 N 0 0 3.6571 -4.6340 0.0000 C 0 0 4.5283 -4.1326 0.0000 C 0 0 4.5268 -3.1326 0.0000 C 0 0 5.3936 -2.6338 0.0000 C 0 0 3.6630 -2.6288 0.0000 C 0 0 2.7917 -3.1302 0.0000 C 0 0 1.9279 -2.6264 0.0000 C 0 0 2.7844 -4.1353 0.0000 C 0 0 1 2 1 0 2 22 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 3 6 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 8 12 2 3 12 13 1 0 13 19 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 4 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 30 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 M END > 543107 > 6.583 > 71.69 > 65.84 > 7.18154 $$$$ Molecule SciTegic12121219053D 32 35 0 0 0 0 999 V2000 1.0141 -13.8453 -0.0003 O 0 0 0 0 0 0 0 0 0 1 0 0 2.4052 -13.8763 -0.0001 C 0 0 0 0 0 0 0 0 0 2 0 0 3.1038 -15.1652 0.0001 C 0 0 0 0 0 0 0 0 0 3 0 0 4.4346 -15.2001 0.0003 C 0 0 0 0 0 0 0 0 0 4 0 0 5.1997 -13.9500 0.0003 C 0 0 0 0 0 0 0 0 0 5 0 0 4.5696 -12.7750 0.0002 C 0 0 0 0 0 0 0 0 0 6 0 0 3.1007 -12.7367 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 5.3621 -11.5290 0.0003 C 0 0 0 0 0 0 0 0 0 8 0 0 6.5958 -11.5992 0.0005 O 0 0 0 0 0 0 0 0 0 9 0 0 4.7729 -10.3295 0.0002 N 0 0 0 0 0 0 0 0 0 10 0 0 5.5710 -9.1590 0.0002 C 0 0 0 0 0 0 0 0 0 11 0 0 5.0361 -8.0001 0.0001 N 0 0 0 0 0 0 0 0 0 12 0 0 5.8385 -6.8229 0.0002 C 0 0 0 0 0 0 0 0 0 13 0 0 7.1550 -6.8670 0.0002 C 0 0 0 0 0 0 0 0 0 14 0 0 7.6907 -5.5084 0.0002 C 0 0 0 0 0 0 0 0 0 15 0 0 6.6598 -4.5906 0.0001 C 0 0 0 0 0 0 0 0 0 16 0 0 6.7870 -2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0 5.6405 -2.0643 0.0004 C 0 0 0 0 0 0 0 0 0 18 0 0 5.7726 -0.7387 0.0002 C 0 0 0 0 0 0 0 0 0 19 0 0 7.0295 -0.1522 -0.0004 N 0 0 0 0 0 0 0 0 0 20 0 0 8.0698 -0.8776 -0.0008 C 0 0 0 0 0 0 0 0 0 21 0 0 7.9614 -2.3403 -0.0006 C 0 0 0 0 0 0 0 0 0 22 0 0 5.3884 -5.4710 0.0001 N 0 0 0 0 0 0 0 0 0 23 0 0 3.9194 -5.1579 0.0000 C 0 0 0 0 0 0 0 0 0 24 0 0 2.9429 -6.2663 -0.0001 C 0 0 0 0 0 0 0 0 0 25 0 0 1.6302 -6.0415 -0.0001 C 0 0 0 0 0 0 0 0 0 26 0 0 1.1230 -4.6805 -0.0002 C 0 0 0 0 0 0 0 0 0 27 0 0 1.9814 -3.6689 -0.0002 C 0 0 0 0 0 0 0 0 0 28 0 0 3.4191 -3.9303 -0.0001 C 0 0 0 0 0 0 0 0 0 29 0 0 9.1502 -5.4033 0.0004 N 0 0 0 0 0 0 0 0 0 30 0 0 9.5059 -4.3041 0.0009 O 0 0 0 0 0 0 0 0 0 31 0 0 9.5084 -6.5234 0.0000 O 0 0 0 0 0 0 0 0 0 32 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 23 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 22 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 16 23 1 0 23 24 1 0 24 29 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 15 30 1 0 30 31 2 0 30 32 2 0 M END > Molecule > 537572 > 3.892 > 125.32 > 330.74 > 6.48051 $$$$ Molecule SciTegic12121219053D 38 41 0 0 0 0 999 V2000 10.9349 -10.6372 -0.0379 C 0 0 0 0 0 0 0 0 0 1 0 0 11.9428 -9.4787 -0.0280 C 0 0 0 0 0 0 0 0 0 2 0 0 11.2491 -8.2249 -0.0489 O 0 0 0 0 0 0 0 0 0 3 0 0 12.1889 -7.2066 -0.0276 C 0 0 0 0 0 0 0 0 0 4 0 0 13.3862 -7.5171 0.0044 O 0 0 0 0 0 0 0 0 0 5 0 0 11.7627 -5.7721 -0.0343 C 0 0 0 0 0 0 0 0 0 6 0 0 12.5701 -4.7008 0.0010 C 0 0 0 0 0 0 0 0 0 7 0 0 14.0926 -4.7832 0.0522 C 0 0 0 0 0 0 0 0 0 8 0 0 11.7328 -3.4931 -0.0135 N 0 0 0 0 0 0 0 0 0 9 0 0 12.1743 -2.0649 0.0020 C 0 0 0 0 0 0 0 0 0 10 0 0 11.1918 -0.9626 -0.0086 C 0 0 0 0 0 0 0 0 0 11 0 0 11.5827 0.3113 -0.0005 C 0 0 0 0 0 0 0 0 0 12 0 0 13.0014 0.6438 0.0194 C 0 0 0 0 0 0 0 0 0 13 0 0 13.9024 -0.3320 0.0299 C 0 0 0 0 0 0 0 0 0 14 0 0 13.4688 -1.7291 0.0205 C 0 0 0 0 0 0 0 0 0 15 0 0 10.3709 -3.9757 -0.0556 C 0 0 0 0 0 0 0 0 0 16 0 0 9.1106 -3.2426 -0.0767 C 0 0 0 0 0 0 0 0 0 17 0 0 7.9664 -3.9341 -0.1140 C 0 0 0 0 0 0 0 0 0 18 0 0 7.9596 -5.4302 -0.1425 C 0 0 0 0 0 0 0 0 0 19 0 0 6.6609 -6.0952 -0.1612 O 0 0 0 0 0 0 0 0 0 20 0 0 6.6049 -7.5308 -0.2241 C 0 0 0 0 0 0 0 0 0 21 0 0 7.6192 -8.2306 -0.3201 O 0 0 0 0 0 0 0 0 0 22 0 0 5.2975 -8.2269 -0.1011 C 0 0 0 0 0 0 0 0 0 23 0 0 5.2793 -9.6870 -0.0979 C 0 0 0 0 0 0 0 0 0 24 0 0 4.1446 -10.3477 0.1157 C 0 0 0 0 0 0 0 0 0 25 0 0 2.8922 -9.6288 0.3552 C 0 0 0 0 0 0 0 0 0 26 0 0 2.8838 -8.2933 0.3252 C 0 0 0 0 0 0 0 0 0 27 0 0 4.1555 -7.5527 0.0736 C 0 0 0 0 0 0 0 0 0 28 0 0 1.4691 -10.5830 0.8742 S 0 0 0 0 0 0 0 0 0 29 0 0 2.0323 -11.7256 1.6946 O 0 0 0 0 0 0 0 0 0 30 0 0 0.5600 -9.7432 1.7515 O 0 0 0 0 0 0 0 0 0 31 0 0 0.4998 -11.2301 -0.4565 N 0 0 0 0 0 0 0 0 0 32 0 0 -0.0556 -12.5654 -0.1156 C 0 0 0 0 0 0 0 0 0 33 0 0 1.0562 -13.6472 -0.1827 C 0 0 0 0 0 0 0 0 0 34 0 0 -0.6321 -10.2884 -0.6420 C 0 0 0 0 0 0 0 0 0 35 0 0 -1.6455 -10.8398 -1.6750 C 0 0 0 0 0 0 0 0 0 36 0 0 9.1361 -6.0803 -0.1219 C 0 0 0 0 0 0 0 0 0 37 0 0 10.3764 -5.2941 -0.0744 C 0 0 0 0 0 0 0 0 0 38 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 38 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 9 16 1 0 16 38 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 28 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 26 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 1 0 19 37 2 0 37 38 1 0 M END > Molecule > 535179 > 5.502 > 103.28 > 748.32 > 6.12591 $$$$ Molecule SciTegic12121219053D 33 36 0 0 0 0 999 V2000 8.0190 -11.7042 0.0068 C 0 0 0 0 0 0 0 0 0 1 0 0 9.0477 -10.5630 0.0023 C 0 0 0 0 0 0 0 0 0 2 0 0 8.3729 -9.3000 0.0014 O 0 0 0 0 0 0 0 0 0 3 0 0 9.3250 -8.2876 -0.0011 C 0 0 0 0 0 0 0 0 0 4 0 0 10.5182 -8.6052 -0.0022 O 0 0 0 0 0 0 0 0 0 5 0 0 8.9022 -6.8547 -0.0018 C 0 0 0 0 0 0 0 0 0 6 0 0 9.7109 -5.7787 -0.0027 C 0 0 0 0 0 0 0 0 0 7 0 0 11.2314 -5.8620 -0.0034 C 0 0 0 0 0 0 0 0 0 8 0 0 8.8652 -4.5734 -0.0022 N 0 0 0 0 0 0 0 0 0 9 0 0 9.3010 -3.1472 -0.0012 C 0 0 0 0 0 0 0 0 0 10 0 0 8.3136 -2.0458 0.0015 C 0 0 0 0 0 0 0 0 0 11 0 0 8.7046 -0.7714 0.0032 C 0 0 0 0 0 0 0 0 0 12 0 0 10.1251 -0.4418 0.0022 C 0 0 0 0 0 0 0 0 0 13 0 0 10.6388 1.2079 0.0045 Cl 0 0 0 0 0 0 0 0 0 14 0 0 11.0260 -1.4169 -0.0004 C 0 0 0 0 0 0 0 0 0 15 0 0 10.5928 -2.8108 -0.0021 C 0 0 0 0 0 0 0 0 0 16 0 0 7.5103 -5.0639 -0.0016 C 0 0 0 0 0 0 0 0 0 17 0 0 6.2445 -4.3365 -0.0014 C 0 0 0 0 0 0 0 0 0 18 0 0 5.1085 -5.0425 -0.0008 C 0 0 0 0 0 0 0 0 0 19 0 0 5.1269 -6.5363 -0.0004 C 0 0 0 0 0 0 0 0 0 20 0 0 3.8596 -7.2222 0.0000 O 0 0 0 0 0 0 0 0 0 21 0 0 3.8350 -8.6582 0.0005 C 0 0 0 0 0 0 0 0 0 22 0 0 4.8560 -9.3555 0.0008 O 0 0 0 0 0 0 0 0 0 23 0 0 2.5376 -9.3372 0.0005 C 0 0 0 0 0 0 0 0 0 24 0 0 2.4951 -10.6684 0.0009 C 0 0 0 0 0 0 0 0 0 25 0 0 1.2131 -11.3786 0.0006 C 0 0 0 0 0 0 0 0 0 26 0 0 1.1949 -12.8443 0.0013 C 0 0 0 0 0 0 0 0 0 27 0 0 0.0342 -13.4978 0.0008 C 0 0 0 0 0 0 0 0 0 28 0 0 -1.2263 -12.7513 -0.0003 C 0 0 0 0 0 0 0 0 0 29 0 0 -1.2113 -11.4191 -0.0010 C 0 0 0 0 0 0 0 0 0 30 0 0 0.0665 -10.6992 -0.0005 C 0 0 0 0 0 0 0 0 0 31 0 0 6.3077 -7.1709 -0.0006 C 0 0 0 0 0 0 0 0 0 32 0 0 7.5265 -6.3757 -0.0012 C 0 0 0 0 0 0 0 0 0 33 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 33 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 16 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 9 17 1 0 17 33 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 31 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 20 32 2 0 32 33 1 0 M END > Molecule > 537139 > 6.819 > 57.53 > 698.22 > 6.15601 $$$$ Molecule SciTegic12121219053D 33 37 0 0 0 0 999 V2000 -0.0605 -6.1394 -0.3725 C 0 0 0 0 0 0 0 0 0 1 0 0 1.4283 -6.3069 -0.1810 C 0 0 0 0 0 0 0 0 0 2 0 0 2.0310 -7.5052 -0.2308 C 0 0 0 0 0 0 0 0 0 3 0 0 3.4757 -7.3064 0.0319 C 0 0 0 0 0 0 0 0 0 4 0 0 4.5031 -8.5262 0.0954 C 0 0 0 0 0 0 0 0 0 5 0 0 5.8612 -8.4929 0.0178 C 0 0 0 0 0 0 0 0 0 6 0 0 6.7793 -7.1724 -0.2261 S 0 0 0 0 0 0 0 0 0 7 0 0 8.3166 -7.6959 -0.0075 C 0 0 0 0 0 0 0 0 0 8 0 0 9.3493 -6.9270 0.0748 N 0 0 0 0 0 0 0 0 0 9 0 0 9.3157 -5.4585 0.0035 C 0 0 0 0 0 0 0 0 0 10 0 0 8.0616 -4.6936 -0.0904 C 0 0 0 0 0 0 0 0 0 11 0 0 8.0401 -3.3651 -0.1206 C 0 0 0 0 0 0 0 0 0 12 0 0 9.2835 -2.6284 -0.0669 C 0 0 0 0 0 0 0 0 0 13 0 0 10.4362 -3.2915 0.0152 C 0 0 0 0 0 0 0 0 0 14 0 0 10.4555 -4.7709 0.0582 C 0 0 0 0 0 0 0 0 0 15 0 0 8.2622 -9.1400 0.1353 N 0 0 0 0 0 0 0 0 0 16 0 0 9.4490 -9.9992 0.3099 C 0 0 0 0 0 0 0 0 0 17 0 0 10.7216 -9.4778 -0.3470 C 0 0 0 0 0 0 0 0 0 18 0 0 11.6932 -10.6423 -0.0679 C 0 0 0 0 0 0 0 0 0 19 0 0 10.7785 -11.9166 -0.0952 C 0 0 0 0 0 0 0 0 0 20 0 0 9.3519 -11.3631 -0.3520 C 0 0 0 0 0 0 0 0 0 21 0 0 6.8346 -9.6299 0.1505 C 0 0 0 0 0 0 0 0 0 22 0 0 6.4944 -10.8097 0.2999 O 0 0 0 0 0 0 0 0 0 23 0 0 3.6503 -5.9826 0.2600 C 0 0 0 0 0 0 0 0 0 24 0 0 4.8911 -5.3316 0.7230 C 0 0 0 0 0 0 0 0 0 25 0 0 2.4051 -5.2782 0.0597 N 0 0 0 0 0 0 0 0 0 26 0 0 2.2138 -3.7464 0.0291 C 0 0 0 0 0 0 0 0 0 27 0 0 0.8810 -3.0963 0.0258 C 0 0 0 0 0 0 0 0 0 28 0 0 0.7679 -1.7623 0.0028 C 0 0 0 0 0 0 0 0 0 29 0 0 1.9646 -0.9129 -0.0284 C 0 0 0 0 0 0 0 0 0 30 0 0 1.8371 0.8118 -0.0384 Cl 0 0 0 0 0 0 0 0 0 31 0 0 3.1592 -1.4775 -0.0455 C 0 0 0 0 0 0 0 0 0 32 0 0 3.2707 -2.9198 -0.0200 C 0 0 0 0 0 0 0 0 0 33 0 0 1 2 1 0 2 26 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 22 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 8 16 1 0 16 17 1 0 17 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 4 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 33 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 M END > Molecule > 527784 > 7.219 > 62.9 > 876.44 > 6.05728 $$$$ Molecule SciTegic12121219053D 16 17 0 0 0 0 999 V2000 1.9206 -1.7688 0.7886 C 0 0 0 0 0 0 0 0 0 1 0 0 0.5867 -1.1140 1.0765 C 0 0 0 0 0 0 0 0 0 2 0 0 -0.1111 -1.4182 2.1686 C 0 0 0 0 0 0 0 0 0 3 0 0 -1.3298 -0.6240 2.1465 C 0 0 0 0 0 0 0 0 0 4 0 0 -2.3584 -0.7008 3.2153 C 0 0 0 0 0 0 0 0 0 5 0 0 -3.3941 -0.0259 3.1965 O 0 0 0 0 0 0 0 0 0 6 0 0 -1.3544 0.1439 1.0518 C 0 0 0 0 0 0 0 0 0 7 0 0 -2.4920 1.1010 0.7170 C 0 0 0 0 0 0 0 0 0 8 0 0 -0.1342 -0.1158 0.2943 N 0 0 0 0 0 0 0 0 0 9 0 0 0.2925 0.5083 -1.0116 C 0 0 0 0 0 0 0 0 0 10 0 0 -0.4654 1.4192 -1.6304 C 0 0 0 0 0 0 0 0 0 11 0 0 -0.0591 2.0295 -2.8973 C 0 0 0 0 0 0 0 0 0 12 0 0 1.0902 1.6835 -3.4657 C 0 0 0 0 0 0 0 0 0 13 0 0 1.9412 0.6964 -2.8229 C 0 0 0 0 0 0 0 0 0 14 0 0 1.5686 0.1433 -1.6705 C 0 0 0 0 0 0 0 0 0 15 0 0 1.4631 2.2419 -4.6260 F 0 0 0 0 0 0 0 0 0 16 0 0 1 2 1 0 2 9 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > Molecule > 4 > OSM-S-2 > >100,000 > PMY 2-4 $$$$ Molecule SciTegic12121219053D 19 20 0 0 0 0 999 V2000 5.3610 5.2335 0.9158 C 0 0 0 0 0 0 0 0 0 1 0 0 5.6690 4.3679 -0.3346 C 0 0 0 0 0 0 0 0 0 2 0 0 5.2180 2.9991 -0.1724 O 0 0 0 0 0 0 0 0 0 3 0 0 3.8131 2.8947 -0.1948 C 0 0 0 0 0 0 0 0 0 4 0 0 3.1233 3.9070 -0.3528 O 0 0 0 0 0 0 0 0 0 5 0 0 3.1877 1.5462 -0.0798 C 0 0 0 0 0 0 0 0 0 6 0 0 3.9537 0.3106 0.0221 C 0 0 0 0 0 0 0 0 0 7 0 0 3.0841 -0.6978 0.0810 C 0 0 0 0 0 0 0 0 0 8 0 0 3.5491 -2.1387 0.1873 C 0 0 0 0 0 0 0 0 0 9 0 0 1.7208 -0.1733 0.0266 N 0 0 0 0 0 0 0 0 0 10 0 0 1.8758 1.2692 -0.0695 C 0 0 0 0 0 0 0 0 0 11 0 0 0.7902 2.3275 -0.1612 C 0 0 0 0 0 0 0 0 0 12 0 0 0.4280 -0.9562 0.0315 C 0 0 0 0 0 0 0 0 0 13 0 0 0.4205 -2.2939 0.0472 C 0 0 0 0 0 0 0 0 0 14 0 0 -0.8337 -3.0557 0.0376 C 0 0 0 0 0 0 0 0 0 15 0 0 -2.0014 -2.4216 0.0125 C 0 0 0 0 0 0 0 0 0 16 0 0 -2.0300 -0.9719 -0.0022 C 0 0 0 0 0 0 0 0 0 17 0 0 -0.8919 -0.2836 0.0066 C 0 0 0 0 0 0 0 0 0 18 0 0 -3.1481 -3.1161 0.0004 F 0 0 0 0 0 0 0 0 0 19 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > Molecule > OSM-S-3 > 12000 > PMY 6-1, JRC 1-1 > 4.920818754 $$$$ Molecule SciTegic12121219053D 17 18 0 0 0 0 999 V2000 1.9509 -1.7378 0.7137 C 0 0 0 0 0 0 0 0 0 1 0 0 0.6173 -1.0819 1.0003 C 0 0 0 0 0 0 0 0 0 2 0 0 -0.0814 -1.3849 2.0919 C 0 0 0 0 0 0 0 0 0 3 0 0 -1.2994 -0.5903 2.0690 C 0 0 0 0 0 0 0 0 0 4 0 0 -1.3231 0.1772 0.9733 C 0 0 0 0 0 0 0 0 0 5 0 0 -2.4593 1.1352 0.6360 C 0 0 0 0 0 0 0 0 0 6 0 0 -0.1023 -0.0840 0.2171 N 0 0 0 0 0 0 0 0 0 7 0 0 0.3259 0.5397 -1.0889 C 0 0 0 0 0 0 0 0 0 8 0 0 -0.4311 1.4503 -1.7087 C 0 0 0 0 0 0 0 0 0 9 0 0 -0.0239 2.0604 -2.9752 C 0 0 0 0 0 0 0 0 0 10 0 0 1.1260 1.7144 -3.5423 C 0 0 0 0 0 0 0 0 0 11 0 0 1.9764 0.7274 -2.8985 C 0 0 0 0 0 0 0 0 0 12 0 0 1.6028 0.1744 -1.7464 C 0 0 0 0 0 0 0 0 0 13 0 0 1.4998 2.2728 -4.7024 F 0 0 0 0 0 0 0 0 0 14 0 0 -2.3270 -0.6679 3.1387 C 0 0 0 0 0 0 0 0 0 15 0 0 -3.3580 0.0133 3.1067 O 0 0 0 0 0 0 0 0 0 16 0 0 -2.1220 -1.5329 4.2078 O 0 0 0 0 0 0 0 0 0 17 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 17 1 0 M END > Molecule > OSM-S-4 > >100,000 > PMY 8-2, JRC 2-1 > 4 $$$$ Molecule SciTegic12121219053D 21 22 0 0 0 0 999 V2000 0.5975 2.6010 0.4260 C 0 0 0 0 0 0 0 0 0 1 0 0 1.6170 1.5093 0.1775 C 0 0 0 0 0 0 0 0 0 2 0 0 2.9216 1.7747 0.1026 C 0 0 0 0 0 0 0 0 0 3 0 0 3.6102 0.5176 -0.1593 C 0 0 0 0 0 0 0 0 0 4 0 0 2.7197 -0.4856 -0.2171 C 0 0 0 0 0 0 0 0 0 5 0 0 3.1025 -1.9372 -0.4720 C 0 0 0 0 0 0 0 0 0 6 0 0 1.3965 0.0803 -0.0035 N 0 0 0 0 0 0 0 0 0 7 0 0 0.0820 -0.6614 0.0105 C 0 0 0 0 0 0 0 0 0 8 0 0 0.0368 -1.9939 -0.0454 C 0 0 0 0 0 0 0 0 0 9 0 0 -1.2236 -2.7293 -0.0401 C 0 0 0 0 0 0 0 0 0 10 0 0 -2.3747 -2.0716 0.0174 C 0 0 0 0 0 0 0 0 0 11 0 0 -2.3706 -0.6173 0.0801 C 0 0 0 0 0 0 0 0 0 12 0 0 -1.2166 0.0496 0.0796 C 0 0 0 0 0 0 0 0 0 13 0 0 -3.5329 -2.7457 0.0182 F 0 0 0 0 0 0 0 0 0 14 0 0 5.0792 0.3995 -0.3593 C 0 0 0 0 0 0 0 0 0 15 0 0 5.5780 -0.6418 -0.7897 O 0 0 0 0 0 0 0 0 0 16 0 0 5.9041 1.5057 -0.0845 O 0 0 0 0 0 0 0 0 0 17 0 0 7.3067 1.2648 -0.4161 C 0 0 0 0 0 0 0 0 0 18 0 0 7.9794 0.1187 0.3402 C 0 0 0 0 0 0 0 0 0 19 0 0 9.2022 -0.1405 0.1104 N 0 0 0 0 0 0 0 0 0 20 0 0 7.2645 -0.6903 1.2241 O 0 0 0 0 0 0 0 0 0 21 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > Molecule > OSM-S-5 > 404 > PMY 10-2 > 6.39362 $$$$ Molecule SciTegic12121219053D 35 38 0 0 0 0 999 V2000 -3.8429 7.1921 0.4559 C 0 0 0 0 0 0 0 0 0 1 0 0 -4.2854 5.7666 0.1999 C 0 0 0 0 0 0 0 0 0 2 0 0 -3.4040 4.7726 0.1077 C 0 0 0 0 0 0 0 0 0 3 0 0 -4.1491 3.5490 -0.1565 C 0 0 0 0 0 0 0 0 0 4 0 0 -5.4587 3.8128 -0.1970 C 0 0 0 0 0 0 0 0 0 5 0 0 -6.5257 2.7545 -0.4497 C 0 0 0 0 0 0 0 0 0 6 0 0 -5.6350 5.2436 0.0238 N 0 0 0 0 0 0 0 0 0 7 0 0 -6.9267 6.0196 0.0301 C 0 0 0 0 0 0 0 0 0 8 0 0 -8.1095 5.4022 -0.0481 C 0 0 0 0 0 0 0 0 0 9 0 0 -9.3689 6.1442 -0.0567 C 0 0 0 0 0 0 0 0 0 10 0 0 -9.3609 7.4703 0.0088 C 0 0 0 0 0 0 0 0 0 11 0 0 -8.0939 8.1785 0.0950 C 0 0 0 0 0 0 0 0 0 12 0 0 -6.9488 7.4989 0.1077 C 0 0 0 0 0 0 0 0 0 13 0 0 -10.5151 8.1513 -0.0040 F 0 0 0 0 0 0 0 0 0 14 0 0 -3.4886 2.2370 -0.3734 C 0 0 0 0 0 0 0 0 0 15 0 0 -4.1233 1.2621 -0.7878 O 0 0 0 0 0 0 0 0 0 16 0 0 -2.1080 2.1435 -0.1404 O 0 0 0 0 0 0 0 0 0 17 0 0 -1.4800 0.8624 -0.4650 C 0 0 0 0 0 0 0 0 0 18 0 0 -1.9895 -0.3839 0.2742 C 0 0 0 0 0 0 0 0 0 19 0 0 -1.2786 -1.4378 0.4783 N 0 0 0 0 0 0 0 0 0 20 0 0 0.1265 -1.7024 0.2245 C 0 0 0 0 0 0 0 0 0 21 0 0 0.6184 -2.9262 0.0968 C 0 0 0 0 0 0 0 0 0 22 0 0 -0.1893 -4.1908 0.1427 C 0 0 0 0 0 0 0 0 0 23 0 0 2.0077 -2.8575 -0.0612 N 0 0 0 0 0 0 0 0 0 24 0 0 2.8269 -4.0462 -0.2128 C 0 0 0 0 0 0 0 0 0 25 0 0 2.4024 -1.5089 -0.0029 N 0 0 0 0 0 0 0 0 0 26 0 0 3.7581 -0.9228 -0.0552 C 0 0 0 0 0 0 0 0 0 27 0 0 4.8670 -1.6659 -0.1169 C 0 0 0 0 0 0 0 0 0 28 0 0 6.1949 -1.0471 -0.1387 C 0 0 0 0 0 0 0 0 0 29 0 0 6.3167 0.2763 -0.0934 C 0 0 0 0 0 0 0 0 0 30 0 0 5.1233 1.1086 -0.0260 C 0 0 0 0 0 0 0 0 0 31 0 0 3.9172 0.5453 -0.0078 C 0 0 0 0 0 0 0 0 0 32 0 0 1.2811 -0.7835 0.1547 C 0 0 0 0 0 0 0 0 0 33 0 0 1.2278 0.4443 0.2753 O 0 0 0 0 0 0 0 0 0 34 0 0 -3.3056 -0.4350 0.7206 O 0 0 0 0 0 0 0 0 0 35 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 35 2 0 20 21 1 0 21 33 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 33 1 0 27 32 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 33 34 2 0 M END > Molecule > OSM-S-6 > 345 > PMY 11-2 > 6.46218 $$$$ Molecule SciTegic12121219053D 32 35 0 0 0 0 999 V2000 17.6958 -40.6723 -0.1277 C 0 0 0 0 0 0 0 0 0 1 0 0 17.6586 -42.0020 -0.0810 C 0 0 0 0 0 0 0 0 0 2 0 0 18.8903 -42.7495 0.0308 C 0 0 0 0 0 0 0 0 0 3 0 0 20.0510 -42.1069 0.0933 C 0 0 0 0 0 0 0 0 0 4 0 0 20.1357 -40.6260 0.0500 C 0 0 0 0 0 0 0 0 0 5 0 0 18.9838 -39.9602 -0.0614 C 0 0 0 0 0 0 0 0 0 6 0 0 21.4658 -39.9216 0.1373 N 0 0 0 0 0 0 0 0 0 7 0 0 16.4870 -42.6509 -0.1354 F 0 0 0 0 0 0 0 0 0 8 0 0 22.7373 -40.5342 0.4172 C 0 0 0 0 0 0 0 0 0 9 0 0 23.6752 -39.6098 0.4265 C 0 0 0 0 0 0 0 0 0 10 0 0 23.0913 -38.3008 0.1282 C 0 0 0 0 0 0 0 0 0 11 0 0 21.7612 -38.4813 -0.0313 C 0 0 0 0 0 0 0 0 0 12 0 0 20.7799 -37.3669 -0.3554 C 0 0 0 0 0 0 0 0 0 13 0 0 23.0817 -41.9819 0.7003 C 0 0 0 0 0 0 0 0 0 14 0 0 23.8876 -36.9335 0.0335 C 0 0 0 0 0 0 0 0 0 15 0 0 23.2319 -35.8897 -0.0314 O 0 0 0 0 0 0 0 0 0 16 0 0 25.3874 -36.7833 0.1627 N 0 0 0 0 0 0 0 0 0 17 0 0 25.9365 -35.4130 0.2734 C 0 0 0 0 0 0 0 0 0 18 0 0 25.0940 -34.2564 0.2170 N 0 0 0 0 0 0 0 0 0 19 0 0 27.1462 -35.2290 0.4225 O 0 0 0 0 0 0 0 0 0 20 0 0 25.6398 -32.8826 0.3705 C 0 0 0 0 0 0 0 0 0 21 0 0 26.9323 -32.6333 -0.4678 C 0 0 0 0 0 0 0 0 0 22 0 0 27.4916 -31.2283 -0.1748 C 0 0 0 0 0 0 0 0 0 23 0 0 26.4445 -30.1757 -0.5707 C 0 0 0 0 0 0 0 0 0 24 0 0 25.1525 -30.4012 0.2464 C 0 0 0 0 0 0 0 0 0 25 0 0 24.5839 -31.8226 -0.0182 C 0 0 0 0 0 0 0 0 0 26 0 0 26.3044 -38.0063 0.1794 C 0 0 0 0 0 0 0 0 0 27 0 0 26.3206 -38.6660 -1.2361 C 0 0 0 0 0 0 0 0 0 28 0 0 27.0576 -40.0248 -1.1773 C 0 0 0 0 0 0 0 0 0 29 0 0 28.5092 -39.8074 -0.7270 C 0 0 0 0 0 0 0 0 0 30 0 0 28.5205 -39.1661 0.6723 C 0 0 0 0 0 0 0 0 0 31 0 0 27.7808 -37.8128 0.6411 C 0 0 0 0 0 0 0 0 0 32 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 9 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 18 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 17 18 1 0 M END > Molecule > OSM-S-7 > 7800 > PMY 12-1 > 5.10791 $$$$ Molecule SciTegic12121219053D 31 34 0 0 0 0 999 V2000 9.8129 -24.2040 -0.0004 C 0 0 0 0 0 0 0 0 0 1 0 0 9.8231 -25.5284 -0.0002 C 0 0 0 0 0 0 0 0 0 2 0 0 11.0988 -26.2382 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 12.2473 -25.5587 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0 12.2602 -24.0790 -0.0002 C 0 0 0 0 0 0 0 0 0 5 0 0 11.0678 -23.4719 -0.0004 C 0 0 0 0 0 0 0 0 0 6 0 0 13.5493 -23.2761 -0.0001 N 0 0 0 0 0 0 0 0 0 7 0 0 8.6668 -26.2055 -0.0002 F 0 0 0 0 0 0 0 0 0 8 0 0 14.9220 -23.7731 0.0005 C 0 0 0 0 0 0 0 0 0 9 0 0 15.7798 -22.7441 0.0006 C 0 0 0 0 0 0 0 0 0 10 0 0 14.9792 -21.5184 0.0000 C 0 0 0 0 0 0 0 0 0 11 0 0 13.6749 -21.8348 -0.0004 C 0 0 0 0 0 0 0 0 0 12 0 0 12.5407 -20.8012 -0.0010 C 0 0 0 0 0 0 0 0 0 13 0 0 15.3975 -25.2094 0.0009 C 0 0 0 0 0 0 0 0 0 14 0 0 15.5241 -20.1150 -0.0002 C 0 0 0 0 0 0 0 0 0 15 0 0 14.7165 -19.2050 -0.0012 O 0 0 0 0 0 0 0 0 0 16 0 0 16.8471 -19.8293 0.0007 N 0 0 0 0 0 0 0 0 0 17 0 0 17.4827 -18.4636 0.0005 C 0 0 0 0 0 0 0 0 0 18 0 0 18.9430 -18.2677 0.0005 C 0 0 0 0 0 0 0 0 0 19 0 0 19.2143 -16.9449 0.0003 N 0 0 0 0 0 0 0 0 0 20 0 0 17.9934 -16.2921 0.0003 N 0 0 0 0 0 0 0 0 0 21 0 0 16.9646 -17.2069 0.0005 C 0 0 0 0 0 0 0 0 0 22 0 0 19.7712 -19.1885 0.0006 O 0 0 0 0 0 0 0 0 0 23 0 0 15.5398 -16.7056 0.0006 C 0 0 0 0 0 0 0 0 0 24 0 0 17.7116 -14.8689 -0.0002 C 0 0 0 0 0 0 0 0 0 25 0 0 20.5696 -16.3470 0.0001 C 0 0 0 0 0 0 0 0 0 26 0 0 21.6453 -17.1365 -0.0003 C 0 0 0 0 0 0 0 0 0 27 0 0 22.9997 -16.5613 -0.0005 C 0 0 0 0 0 0 0 0 0 28 0 0 23.1751 -15.2417 -0.0004 C 0 0 0 0 0 0 0 0 0 29 0 0 22.0213 -14.3616 0.0000 C 0 0 0 0 0 0 0 0 0 30 0 0 20.7975 -14.8783 0.0002 C 0 0 0 0 0 0 0 0 0 31 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 9 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 2 0 19 23 2 0 22 24 1 0 21 25 1 0 20 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 M END > Molecule > OSM-S-8 > >100,000 > PMY 12-5 > 4 $$$$ Molecule SciTegic12121219053D 16 17 0 0 0 0 999 V2000 0.8633 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0 1.8949 1.4904 -0.0001 C 0 0 0 0 0 0 0 0 0 2 0 0 3.1983 1.7604 -0.0002 C 0 0 0 0 0 0 0 0 0 3 0 0 3.9099 0.4920 -0.0002 C 0 0 0 0 0 0 0 0 0 4 0 0 3.0364 -0.5214 -0.0001 C 0 0 0 0 0 0 0 0 0 5 0 0 3.4441 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 1.6917 0.0461 0.0000 N 0 0 0 0 0 0 0 0 0 7 0 0 0.3766 -0.6943 0.0002 C 0 0 0 0 0 0 0 0 0 8 0 0 0.3270 -2.0301 0.0010 C 0 0 0 0 0 0 0 0 0 9 0 0 -0.9450 -2.7557 0.0012 C 0 0 0 0 0 0 0 0 0 10 0 0 -2.0943 -2.0896 0.0006 C 0 0 0 0 0 0 0 0 0 11 0 0 -2.0792 -0.6360 -0.0002 C 0 0 0 0 0 0 0 0 0 12 0 0 -0.9209 0.0207 -0.0004 C 0 0 0 0 0 0 0 0 0 13 0 0 5.3927 0.4059 -0.0004 C 0 0 0 0 0 0 0 0 0 14 0 0 5.9853 -0.6790 -0.0004 O 0 0 0 0 0 0 0 0 0 15 0 0 6.1355 1.5813 -0.0005 O 0 0 0 0 0 0 0 0 0 16 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 M END > Molecule > OSM-S-12 > >100,000 > PMY 20-1 > 4 $$$$ Molecule SciTegic12121219053D 17 18 0 0 0 0 999 V2000 5.9787 2.3111 0.0001 C 0 0 0 0 0 0 0 0 0 1 0 0 4.6639 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0 4.6317 0.2600 0.0004 C 0 0 0 0 0 0 0 0 0 3 0 0 3.3477 -0.4446 0.0003 C 0 0 0 0 0 0 0 0 0 4 0 0 2.1837 0.2128 -0.0001 C 0 0 0 0 0 0 0 0 0 5 0 0 2.2539 1.6931 -0.0005 C 0 0 0 0 0 0 0 0 0 6 0 0 3.4193 2.3364 -0.0005 C 0 0 0 0 0 0 0 0 0 7 0 0 0.8661 -0.5231 -0.0001 N 0 0 0 0 0 0 0 0 0 8 0 0 0.6551 -1.9701 0.0002 C 0 0 0 0 0 0 0 0 0 9 0 0 1.6805 -3.0887 0.0002 C 0 0 0 0 0 0 0 0 0 10 0 0 -0.6501 -2.2311 0.0004 C 0 0 0 0 0 0 0 0 0 11 0 0 -1.3526 -0.9575 0.0002 C 0 0 0 0 0 0 0 0 0 12 0 0 -0.4720 0.0497 -0.0001 C 0 0 0 0 0 0 0 0 0 13 0 0 -0.8669 1.5175 -0.0003 C 0 0 0 0 0 0 0 0 0 14 0 0 -2.8348 -0.8603 0.0004 C 0 0 0 0 0 0 0 0 0 15 0 0 -3.4192 0.2291 0.0003 O 0 0 0 0 0 0 0 0 0 16 0 0 -3.5865 -2.0299 0.0008 O 0 0 0 0 0 0 0 0 0 17 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 13 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 17 1 0 M END > Molecule > OSM-S-13 > >100,000 > PMY 21-1 > 4 $$$$ Molecule SciTegic12121219053D 20 21 0 0 0 0 999 V2000 1.1630 2.7602 -0.0330 C 0 0 0 0 0 0 0 0 0 1 0 0 2.2083 1.6655 -0.0322 C 0 0 0 0 0 0 0 0 0 2 0 0 3.5085 1.9510 -0.0300 C 0 0 0 0 0 0 0 0 0 3 0 0 4.2351 0.6906 -0.0307 C 0 0 0 0 0 0 0 0 0 4 0 0 3.3739 -0.3326 -0.0349 C 0 0 0 0 0 0 0 0 0 5 0 0 3.8000 -1.7965 -0.0372 C 0 0 0 0 0 0 0 0 0 6 0 0 2.0226 0.2193 -0.0329 N 0 0 0 0 0 0 0 0 0 7 0 0 0.7181 -0.5371 -0.0181 C 0 0 0 0 0 0 0 0 0 8 0 0 0.6887 -1.8731 -0.0168 C 0 0 0 0 0 0 0 0 0 9 0 0 -0.5676 -2.6169 0.0077 C 0 0 0 0 0 0 0 0 0 10 0 0 -1.7250 -1.9682 0.0304 C 0 0 0 0 0 0 0 0 0 11 0 0 -1.7371 -0.5156 0.0272 C 0 0 0 0 0 0 0 0 0 12 0 0 -0.5900 0.1596 0.0040 C 0 0 0 0 0 0 0 0 0 13 0 0 -3.0097 -2.7334 0.0630 C 0 0 0 0 0 0 0 0 0 14 0 0 -3.0908 -3.5046 -1.0772 F 0 0 0 0 0 0 0 0 0 15 0 0 -2.9766 -3.6114 1.1264 F 0 0 0 0 0 0 0 0 0 16 0 0 -4.0894 -1.8804 0.1533 F 0 0 0 0 0 0 0 0 0 17 0 0 5.7185 0.6206 -0.0260 C 0 0 0 0 0 0 0 0 0 18 0 0 6.3229 -0.4580 -0.0263 O 0 0 0 0 0 0 0 0 0 19 0 0 6.4485 1.8035 -0.0167 O 0 0 0 0 0 0 0 0 0 20 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 18 20 1 0 M END > Molecule > OSM-S-14 > >100,000 > PMY 22-1 > 4 $$$$ Molecule SciTegic12121219053D 27 29 0 0 0 0 999 V2000 7.1680 -2.9938 -2.3229 C 0 0 0 0 0 0 0 0 0 1 0 0 6.5280 -1.9651 -3.2194 C 0 0 0 0 0 0 0 0 0 2 0 0 5.3656 -1.2900 -3.1181 C 0 0 0 0 0 0 0 0 0 3 0 0 5.3182 -0.4257 -4.3296 C 0 0 0 0 0 0 0 0 0 4 0 0 4.4050 0.3489 -4.6059 O 0 0 0 0 0 0 0 0 0 5 0 0 6.4436 -0.6429 -5.0612 N 0 0 0 0 0 0 0 0 0 6 0 0 6.7703 0.0339 -6.3494 C 0 0 0 0 0 0 0 0 0 7 0 0 5.9335 0.9276 -6.8701 C 0 0 0 0 0 0 0 0 0 8 0 0 6.2452 1.6034 -8.1435 C 0 0 0 0 0 0 0 0 0 9 0 0 7.3731 1.3303 -8.7968 C 0 0 0 0 0 0 0 0 0 10 0 0 8.3035 0.3597 -8.2516 C 0 0 0 0 0 0 0 0 0 11 0 0 8.0252 -0.2513 -7.1035 C 0 0 0 0 0 0 0 0 0 12 0 0 7.1852 -1.5878 -4.3780 N 0 0 0 0 0 0 0 0 0 13 0 0 8.4674 -2.1694 -4.7249 C 0 0 0 0 0 0 0 0 0 14 0 0 4.2498 -1.2914 -2.0791 N 0 0 0 0 0 0 0 0 0 15 0 0 4.1636 -1.9822 -0.9849 C 0 0 0 0 0 0 0 0 0 16 0 0 3.0048 -1.9071 -0.0203 C 0 0 0 0 0 0 0 0 0 17 0 0 1.9065 -1.0361 -0.2678 N 0 0 0 0 0 0 0 0 0 18 0 0 1.0153 -1.0916 0.6429 C 0 0 0 0 0 0 0 0 0 19 0 0 -0.2016 -0.2994 0.6220 C 0 0 0 0 0 0 0 0 0 20 0 0 -1.0653 -0.4376 1.6278 C 0 0 0 0 0 0 0 0 0 21 0 0 -2.3007 0.3367 1.6508 C 0 0 0 0 0 0 0 0 0 22 0 0 -2.5647 1.1855 0.6604 C 0 0 0 0 0 0 0 0 0 23 0 0 -1.6133 1.3385 -0.4486 C 0 0 0 0 0 0 0 0 0 24 0 0 -0.4847 0.6292 -0.4667 C 0 0 0 0 0 0 0 0 0 25 0 0 1.2166 -1.9569 1.7165 O 0 0 0 0 0 0 0 0 0 26 0 0 5.1172 -2.8527 -0.5902 O 0 0 0 0 0 0 0 0 0 27 0 0 1 2 1 0 2 13 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 13 1 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 15 16 1 0 16 17 1 0 16 27 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 26 2 0 20 25 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > Molecule > OSM-S-16 > >100,000 > PMY 27-2 > 4 $$$$ Molecule SciTegic12121219053D 21 22 0 0 0 0 999 V2000 0.7808 2.8242 0.0551 C 0 0 0 0 0 0 0 0 0 1 0 0 1.6713 1.6008 0.0210 C 0 0 0 0 0 0 0 0 0 2 0 0 2.9961 1.7017 0.0341 C 0 0 0 0 0 0 0 0 0 3 0 0 3.5943 0.3659 -0.0072 C 0 0 0 0 0 0 0 0 0 4 0 0 2.5503 -0.5466 -0.0620 C 0 0 0 0 0 0 0 0 0 5 0 0 2.6448 -2.0342 -0.1844 C 0 0 0 0 0 0 0 0 0 6 0 0 1.2926 0.2172 -0.0244 N 0 0 0 0 0 0 0 0 0 7 0 0 -0.1297 -0.3738 -0.0170 C 0 0 0 0 0 0 0 0 0 8 0 0 -0.3476 -1.6838 0.0005 C 0 0 0 0 0 0 0 0 0 9 0 0 -1.6745 -2.2725 0.0110 C 0 0 0 0 0 0 0 0 0 10 0 0 -2.7398 -1.4850 0.0060 C 0 0 0 0 0 0 0 0 0 11 0 0 -2.5637 -0.0377 -0.0084 C 0 0 0 0 0 0 0 0 0 12 0 0 -1.3373 0.4943 -0.0187 C 0 0 0 0 0 0 0 0 0 13 0 0 -3.9658 -2.0252 0.0140 F 0 0 0 0 0 0 0 0 0 14 0 0 5.1772 0.2446 -0.0060 C 0 0 0 0 0 0 0 0 0 15 0 0 5.9846 -0.7574 0.1338 N 0 0 0 0 0 0 0 0 0 16 0 0 5.6658 -2.1315 0.3846 C 0 0 0 0 0 0 0 0 0 17 0 0 6.7299 -3.1218 0.0440 C 0 0 0 0 0 0 0 0 0 18 0 0 6.4295 -4.3579 0.0244 N 0 0 0 0 0 0 0 0 0 19 0 0 8.0219 -2.7163 -0.2446 O 0 0 0 0 0 0 0 0 0 20 0 0 5.8250 1.4780 -0.1554 O 0 0 0 0 0 0 0 0 0 21 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > Molecule > OSM-S-19 > >100000 > PMY 31-5 > 4 $$$$ Molecule SciTegic12121219053D 35 38 0 0 0 0 999 V2000 11.4612 -27.1678 -0.0001 C 0 0 0 0 0 0 0 0 0 1 0 0 11.4546 -28.4950 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0 12.7183 -29.2194 0.0001 C 0 0 0 0 0 0 0 0 0 3 0 0 13.8735 -28.5527 0.0002 C 0 0 0 0 0 0 0 0 0 4 0 0 13.9115 -27.0678 0.0002 C 0 0 0 0 0 0 0 0 0 5 0 0 12.7307 -26.4397 0.0001 C 0 0 0 0 0 0 0 0 0 6 0 0 15.2184 -26.2916 0.0003 N 0 0 0 0 0 0 0 0 0 7 0 0 10.2899 -29.1623 -0.0001 F 0 0 0 0 0 0 0 0 0 8 0 0 16.5741 -26.8286 0.0004 C 0 0 0 0 0 0 0 0 0 9 0 0 17.4588 -25.8264 0.0003 C 0 0 0 0 0 0 0 0 0 10 0 0 16.7043 -24.5713 0.0002 C 0 0 0 0 0 0 0 0 0 11 0 0 15.3915 -24.8414 0.0001 C 0 0 0 0 0 0 0 0 0 12 0 0 14.3112 -23.7679 -0.0001 C 0 0 0 0 0 0 0 0 0 13 0 0 17.0144 -28.2780 0.0006 C 0 0 0 0 0 0 0 0 0 14 0 0 17.3392 -23.1978 0.0000 C 0 0 0 0 0 0 0 0 0 15 0 0 16.6462 -22.1752 -0.0002 O 0 0 0 0 0 0 0 0 0 16 0 0 18.6663 -23.0494 -0.0001 N 0 0 0 0 0 0 0 0 0 17 0 0 19.2314 -21.7006 -0.0004 C 0 0 0 0 0 0 0 0 0 18 0 0 20.7372 -21.7706 -0.0002 C 0 0 0 0 0 0 0 0 0 19 0 0 21.2454 -22.8883 0.0005 O 0 0 0 0 0 0 0 0 0 20 0 0 21.4728 -20.6238 -0.0007 N 0 0 0 0 0 0 0 0 0 21 0 0 22.9488 -20.4279 -0.0006 C 0 0 0 0 0 0 0 0 0 22 0 0 23.9762 -21.3008 -0.0007 C 0 0 0 0 0 0 0 0 0 23 0 0 25.1766 -20.5889 -0.0005 N 0 0 0 0 0 0 0 0 0 24 0 0 24.9136 -19.2174 -0.0001 N 0 0 0 0 0 0 0 0 0 25 0 0 23.5717 -19.0881 -0.0003 C 0 0 0 0 0 0 0 0 0 26 0 0 23.9676 -22.8045 -0.0011 C 0 0 0 0 0 0 0 0 0 27 0 0 26.4559 -21.2770 -0.0005 C 0 0 0 0 0 0 0 0 0 28 0 0 25.8804 -18.0830 0.0003 C 0 0 0 0 0 0 0 0 0 29 0 0 22.9393 -18.0244 0.0000 O 0 0 0 0 0 0 0 0 0 30 0 0 27.2060 -18.2686 0.0006 C 0 0 0 0 0 0 0 0 0 31 0 0 28.1417 -17.1451 0.0012 C 0 0 0 0 0 0 0 0 0 32 0 0 27.6812 -15.8993 0.0015 C 0 0 0 0 0 0 0 0 0 33 0 0 26.2392 -15.6638 0.0011 C 0 0 0 0 0 0 0 0 0 34 0 0 25.3875 -16.6912 0.0006 C 0 0 0 0 0 0 0 0 0 35 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 9 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 23 27 1 0 24 28 1 0 25 29 1 0 26 30 2 0 29 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 29 1 0 M END > Molecule > OSM-S-21 > 31000 > PMY 34-1 > 4.508638306 $$$$ Molecule SciTegic12121219053D 15 16 0 0 0 0 999 V2000 0.9412 2.6332 0.0008 C 0 0 0 0 0 0 0 0 0 1 0 0 1.9743 1.5269 0.0004 C 0 0 0 0 0 0 0 0 0 2 0 0 3.2774 1.7985 0.0004 C 0 0 0 0 0 0 0 0 0 3 0 0 3.9904 0.5305 0.0002 C 0 0 0 0 0 0 0 0 0 4 0 0 5.4731 0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 6.0792 -0.6350 -0.0003 O 0 0 0 0 0 0 0 0 0 6 0 0 3.1181 -0.4836 0.0002 C 0 0 0 0 0 0 0 0 0 7 0 0 3.5290 -1.9509 -0.0001 C 0 0 0 0 0 0 0 0 0 8 0 0 1.7729 0.0822 0.0003 N 0 0 0 0 0 0 0 0 0 9 0 0 0.4588 -0.6599 0.0001 C 0 0 0 0 0 0 0 0 0 10 0 0 0.4109 -1.9957 0.0010 C 0 0 0 0 0 0 0 0 0 11 0 0 -0.8604 -2.7228 0.0008 C 0 0 0 0 0 0 0 0 0 12 0 0 -2.0105 -2.0580 -0.0004 C 0 0 0 0 0 0 0 0 0 13 0 0 -1.9971 -0.6044 -0.0014 C 0 0 0 0 0 0 0 0 0 14 0 0 -0.8395 0.0537 -0.0012 C 0 0 0 0 0 0 0 0 0 15 0 0 1 2 1 0 2 9 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > Molecule > OSM-S-28 > >100000 > LMW 4-1 > 4 $$$$ Molecule SciTegic12121219053D 19 20 0 0 0 0 999 V2000 5.3643 5.2412 0.9143 C 0 0 0 0 0 0 0 0 0 1 0 0 5.6748 4.3739 -0.3345 C 0 0 0 0 0 0 0 0 0 2 0 0 5.2244 3.0051 -0.1714 O 0 0 0 0 0 0 0 0 0 3 0 0 3.8214 2.8982 -0.1945 C 0 0 0 0 0 0 0 0 0 4 0 0 3.1289 3.9116 -0.3537 O 0 0 0 0 0 0 0 0 0 5 0 0 3.1923 1.5507 -0.0797 C 0 0 0 0 0 0 0 0 0 6 0 0 3.9622 0.3150 0.0221 C 0 0 0 0 0 0 0 0 0 7 0 0 3.0919 -0.6937 0.0808 C 0 0 0 0 0 0 0 0 0 8 0 0 3.5573 -2.1346 0.1866 C 0 0 0 0 0 0 0 0 0 9 0 0 1.7276 -0.1693 0.0266 N 0 0 0 0 0 0 0 0 0 10 0 0 1.8858 1.2728 -0.0692 C 0 0 0 0 0 0 0 0 0 11 0 0 0.7972 2.3311 -0.1609 C 0 0 0 0 0 0 0 0 0 12 0 0 0.4364 -0.9536 0.0317 C 0 0 0 0 0 0 0 0 0 13 0 0 0.4282 -2.2899 0.0475 C 0 0 0 0 0 0 0 0 0 14 0 0 -0.8262 -3.0521 0.0381 C 0 0 0 0 0 0 0 0 0 15 0 0 -1.9938 -2.4175 0.0131 C 0 0 0 0 0 0 0 0 0 16 0 0 -3.2778 -3.1940 -0.0007 C 0 0 0 0 0 0 0 0 0 17 0 0 -2.0220 -0.9681 -0.0018 C 0 0 0 0 0 0 0 0 0 18 0 0 -0.8838 -0.2798 0.0068 C 0 0 0 0 0 0 0 0 0 19 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 19 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 M END > Molecule > OSM-S-30 > >100000 > LMW 6-1 > 4 $$$$ Molecule SciTegic12121219053D 18 19 0 0 0 0 999 V2000 5.2740 5.1861 0.9066 C 0 0 0 0 0 0 0 0 0 1 0 0 5.5844 4.3138 -0.3385 C 0 0 0 0 0 0 0 0 0 2 0 0 5.1339 2.9452 -0.1714 O 0 0 0 0 0 0 0 0 0 3 0 0 3.7302 2.8373 -0.1920 C 0 0 0 0 0 0 0 0 0 4 0 0 3.0365 3.8495 -0.3510 O 0 0 0 0 0 0 0 0 0 5 0 0 3.1033 1.4888 -0.0772 C 0 0 0 0 0 0 0 0 0 6 0 0 3.8752 0.2549 0.0230 C 0 0 0 0 0 0 0 0 0 7 0 0 3.0073 -0.7556 0.0809 C 0 0 0 0 0 0 0 0 0 8 0 0 3.4767 -2.1956 0.1850 C 0 0 0 0 0 0 0 0 0 9 0 0 1.6417 -0.2340 0.0275 N 0 0 0 0 0 0 0 0 0 10 0 0 1.7964 1.2083 -0.0662 C 0 0 0 0 0 0 0 0 0 11 0 0 0.7055 2.2636 -0.1560 C 0 0 0 0 0 0 0 0 0 12 0 0 0.3525 -1.0221 0.0310 C 0 0 0 0 0 0 0 0 0 13 0 0 0.3508 -2.3583 0.0455 C 0 0 0 0 0 0 0 0 0 14 0 0 -0.8979 -3.1276 0.0368 C 0 0 0 0 0 0 0 0 0 15 0 0 -2.0702 -2.5022 0.0134 C 0 0 0 0 0 0 0 0 0 16 0 0 -2.1063 -1.0507 -0.0015 C 0 0 0 0 0 0 0 0 0 17 0 0 -0.9718 -0.3549 0.0066 C 0 0 0 0 0 0 0 0 0 18 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > Molecule > OSM-S-31 > >100000 > LMW 8-1 > 4 $$$$ Molecule SciTegic12121219053D 22 23 0 0 0 0 999 V2000 5.5553 5.4224 0.8989 C 0 0 0 0 0 0 0 0 0 1 0 0 5.8568 4.5497 -0.3470 C 0 0 0 0 0 0 0 0 0 2 0 0 5.4113 3.1815 -0.1733 O 0 0 0 0 0 0 0 0 0 3 0 0 4.0082 3.0688 -0.1840 C 0 0 0 0 0 0 0 0 0 4 0 0 3.3085 4.0772 -0.3403 O 0 0 0 0 0 0 0 0 0 5 0 0 3.3918 1.7180 -0.0648 C 0 0 0 0 0 0 0 0 0 6 0 0 4.1741 0.4919 0.0394 C 0 0 0 0 0 0 0 0 0 7 0 0 3.3160 -0.5261 0.0996 C 0 0 0 0 0 0 0 0 0 8 0 0 3.7989 -1.9611 0.2075 C 0 0 0 0 0 0 0 0 0 9 0 0 1.9464 -0.0175 0.0423 N 0 0 0 0 0 0 0 0 0 10 0 0 2.0874 1.4268 -0.0538 C 0 0 0 0 0 0 0 0 0 11 0 0 0.9878 2.4735 -0.1477 C 0 0 0 0 0 0 0 0 0 12 0 0 0.6661 -0.8169 0.0377 C 0 0 0 0 0 0 0 0 0 13 0 0 0.6750 -2.1534 0.0573 C 0 0 0 0 0 0 0 0 0 14 0 0 -0.5678 -2.9308 0.0353 C 0 0 0 0 0 0 0 0 0 15 0 0 -1.7417 -2.3098 -0.0062 C 0 0 0 0 0 0 0 0 0 16 0 0 -1.7890 -0.8630 -0.0251 C 0 0 0 0 0 0 0 0 0 17 0 0 -0.6608 -0.1602 -0.0046 C 0 0 0 0 0 0 0 0 0 18 0 0 -3.0129 -3.0972 -0.0343 C 0 0 0 0 0 0 0 0 0 19 0 0 -3.2759 -3.5273 1.2485 F 0 0 0 0 0 0 0 0 0 20 0 0 -2.8491 -4.2208 -0.8167 F 0 0 0 0 0 0 0 0 0 21 0 0 -4.0594 -2.3097 -0.4691 F 0 0 0 0 0 0 0 0 0 22 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > Molecule > OSM-S-32 > >100000 > LMW 9-1 > 4 $$$$ Molecule SciTegic12121219053D 35 38 0 0 0 0 999 V2000 0.1115 3.2919 -0.6447 C 0 0 0 0 0 0 0 0 0 1 0 0 1.2847 2.4210 -0.2642 C 0 0 0 0 0 0 0 0 0 2 0 0 2.5534 2.8428 -0.3714 C 0 0 0 0 0 0 0 0 0 3 0 0 3.4273 1.7468 0.1001 C 0 0 0 0 0 0 0 0 0 4 0 0 4.9788 1.9000 0.1282 C 0 0 0 0 0 0 0 0 0 5 0 0 5.8465 0.8687 -0.0356 C 0 0 0 0 0 0 0 0 0 6 0 0 7.3429 0.8925 0.0443 C 0 0 0 0 0 0 0 0 0 7 0 0 7.8908 -0.3003 -0.0425 N 0 0 0 0 0 0 0 0 0 8 0 0 6.9010 -1.3532 -0.1936 C 0 0 0 0 0 0 0 0 0 9 0 0 7.1158 -2.6211 -0.1108 N 0 0 0 0 0 0 0 0 0 10 0 0 6.0634 -3.6441 -0.1449 C 0 0 0 0 0 0 0 0 0 11 0 0 6.3948 -4.9257 0.0176 C 0 0 0 0 0 0 0 0 0 12 0 0 5.3486 -5.9692 0.0349 C 0 0 0 0 0 0 0 0 0 13 0 0 4.0631 -5.6448 -0.0979 C 0 0 0 0 0 0 0 0 0 14 0 0 3.6877 -4.2547 -0.2715 C 0 0 0 0 0 0 0 0 0 15 0 0 4.6282 -3.3166 -0.2967 C 0 0 0 0 0 0 0 0 0 16 0 0 5.4434 -0.6485 -0.3614 S 0 0 0 0 0 0 0 0 0 17 0 0 8.0871 2.0516 0.2236 O 0 0 0 0 0 0 0 0 0 18 0 0 2.6422 0.7479 0.5157 C 0 0 0 0 0 0 0 0 0 19 0 0 3.0921 -0.5130 1.2596 C 0 0 0 0 0 0 0 0 0 20 0 0 1.2666 1.0575 0.2116 N 0 0 0 0 0 0 0 0 0 21 0 0 0.0976 0.0980 0.1714 C 0 0 0 0 0 0 0 0 0 22 0 0 0.3303 -1.2341 0.1922 C 0 0 0 0 0 0 0 0 0 23 0 0 -0.7316 -2.2111 0.1061 C 0 0 0 0 0 0 0 0 0 24 0 0 -1.9882 -1.8199 -0.0054 C 0 0 0 0 0 0 0 0 0 25 0 0 -2.2913 -0.3894 -0.0408 C 0 0 0 0 0 0 0 0 0 26 0 0 -1.3122 0.5112 0.0388 C 0 0 0 0 0 0 0 0 0 27 0 0 -3.7136 0.0449 -0.1598 C 0 0 0 0 0 0 0 0 0 28 0 0 -4.2552 0.0535 1.1080 F 0 0 0 0 0 0 0 0 0 29 0 0 -4.4263 -0.8685 -0.9093 F 0 0 0 0 0 0 0 0 0 30 0 0 -3.7867 1.3200 -0.6783 F 0 0 0 0 0 0 0 0 0 31 0 0 -0.3797 -3.6747 0.1372 C 0 0 0 0 0 0 0 0 0 32 0 0 0.1923 -4.0088 -1.0743 F 0 0 0 0 0 0 0 0 0 33 0 0 0.5825 -3.8925 1.1008 F 0 0 0 0 0 0 0 0 0 34 0 0 -1.5019 -4.4488 0.3457 F 0 0 0 0 0 0 0 0 0 35 0 0 1 2 1 0 2 21 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 17 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 32 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 32 33 1 0 32 34 1 0 32 35 1 0 M END > Molecule > OSM-S-39 > 0.78 > ZYH 7-2 > 9.10791 $$$$ Molecule SciTegic12121219053D 21 22 0 0 0 0 999 V2000 20.2984 -9.8956 -0.0814 C 0 0 0 0 0 0 0 0 0 1 0 0 20.3615 -11.2207 0.0478 C 0 0 0 0 0 0 0 0 0 2 0 0 21.6646 -11.8960 0.0937 C 0 0 0 0 0 0 0 0 0 3 0 0 22.7861 -11.1845 0.0057 C 0 0 0 0 0 0 0 0 0 4 0 0 22.7142 -9.7332 -0.1300 C 0 0 0 0 0 0 0 0 0 5 0 0 21.5318 -9.1191 -0.1739 C 0 0 0 0 0 0 0 0 0 6 0 0 21.4982 -7.6295 -0.2835 C 0 0 0 0 0 0 0 0 0 7 0 0 22.8941 -7.2331 -0.3105 N 0 0 0 0 0 0 0 0 0 8 0 0 23.1325 -5.5381 -0.0880 S 0 0 0 0 0 0 0 0 0 9 0 0 22.5463 -4.7242 -1.2254 O 0 0 0 0 0 0 0 0 0 10 0 0 22.5139 -5.0840 1.2199 O 0 0 0 0 0 0 0 0 0 11 0 0 24.8747 -5.3454 -0.0157 C 0 0 0 0 0 0 0 0 0 12 0 0 25.6636 -6.3301 -0.0632 N 0 0 0 0 0 0 0 0 0 13 0 0 26.8769 -5.8595 0.0214 N 0 0 0 0 0 0 0 0 0 14 0 0 26.8078 -4.4468 0.1348 C 0 0 0 0 0 0 0 0 0 15 0 0 25.5693 -4.1412 0.1105 N 0 0 0 0 0 0 0 0 0 16 0 0 28.0272 -6.7278 -0.0080 C 0 0 0 0 0 0 0 0 0 17 0 0 27.7848 -7.9456 -0.1177 O 0 0 0 0 0 0 0 0 0 18 0 0 29.4188 -6.3614 0.0685 N 0 0 0 0 0 0 0 0 0 19 0 0 29.8999 -5.0051 0.1983 C 0 0 0 0 0 0 0 0 0 20 0 0 30.3919 -7.4109 0.0112 C 0 0 0 0 0 0 0 0 0 21 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 12 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 M END > Molecule > OSM-S-56 > JRC 12-4(a) > 333 > 6.47756 $$$$ Molecule SciTegic12121219053D 19 20 0 0 0 0 999 V2000 12.4845 -32.9606 0.0035 C 0 0 0 0 0 0 0 0 0 1 0 0 13.8155 -32.9797 0.0024 C 0 0 0 0 0 0 0 0 0 2 0 0 14.5723 -31.7230 0.0004 C 0 0 0 0 0 0 0 0 0 3 0 0 13.9390 -30.5496 -0.0004 C 0 0 0 0 0 0 0 0 0 4 0 0 12.4620 -30.5442 0.0007 C 0 0 0 0 0 0 0 0 0 5 0 0 11.7765 -31.6848 0.0026 C 0 0 0 0 0 0 0 0 0 6 0 0 14.7400 -29.3500 -0.0019 N 0 0 0 0 0 0 0 0 0 7 0 0 16.0986 -29.3941 -0.0019 N 0 0 0 0 0 0 0 0 0 8 0 0 16.5722 -28.2014 -0.0018 C 0 0 0 0 0 0 0 0 0 9 0 0 15.4493 -27.2725 -0.0020 C 0 0 0 0 0 0 0 0 0 10 0 0 14.3318 -27.9863 -0.0022 C 0 0 0 0 0 0 0 0 0 11 0 0 15.5707 -25.7933 -0.0016 C 0 0 0 0 0 0 0 0 0 12 0 0 14.5694 -25.0689 -0.0018 O 0 0 0 0 0 0 0 0 0 13 0 0 16.8263 -25.1971 -0.0005 O 0 0 0 0 0 0 0 0 0 14 0 0 16.6448 -23.7761 0.0003 C 0 0 0 0 0 0 0 0 0 15 0 0 17.9695 -23.0796 0.0020 C 0 0 0 0 0 0 0 0 0 16 0 0 19.0155 -23.7373 0.0020 O 0 0 0 0 0 0 0 0 0 17 0 0 18.0196 -21.6837 0.0038 N 0 0 0 0 0 0 0 0 0 18 0 0 12.9246 -27.4151 -0.0024 C 0 0 0 0 0 0 0 0 0 19 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 7 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 11 19 1 0 M END > Molecule > OSM-S-57 > PMY 50-1 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 20 21 0 0 0 0 999 V2000 26.1087 -7.7645 0.0002 C 0 0 0 0 0 0 0 0 0 1 0 0 24.7887 -7.8936 0.0001 C 0 0 0 0 0 0 0 0 0 2 0 0 24.4713 -9.3084 0.0002 N 0 0 0 0 0 0 0 0 0 3 0 0 25.7705 -9.9811 0.0004 C 0 0 0 0 0 0 0 0 0 4 0 0 26.7477 -9.0717 0.0003 C 0 0 0 0 0 0 0 0 0 5 0 0 23.1052 -9.9393 0.0001 C 0 0 0 0 0 0 0 0 0 6 0 0 21.9975 -9.1922 -0.0006 C 0 0 0 0 0 0 0 0 0 7 0 0 20.6630 -9.7895 -0.0008 C 0 0 0 0 0 0 0 0 0 8 0 0 20.5250 -11.1101 -0.0003 C 0 0 0 0 0 0 0 0 0 9 0 0 21.7078 -11.9572 0.0004 C 0 0 0 0 0 0 0 0 0 10 0 0 22.9220 -11.4093 0.0006 C 0 0 0 0 0 0 0 0 0 11 0 0 19.3017 -11.6584 -0.0005 F 0 0 0 0 0 0 0 0 0 12 0 0 26.8266 -6.4471 0.0002 C 0 0 0 0 0 0 0 0 0 13 0 0 28.2778 -6.6460 0.0000 N 0 0 0 0 0 0 0 0 0 14 0 0 28.9220 -5.3252 0.0001 C 0 0 0 0 0 0 0 0 0 15 0 0 30.4116 -5.4805 -0.0003 C 0 0 0 0 0 0 0 0 0 16 0 0 31.2290 -4.3480 0.0000 N 0 0 0 0 0 0 0 0 0 17 0 0 30.9162 -6.6086 -0.0008 O 0 0 0 0 0 0 0 0 0 18 0 0 23.8628 -6.6889 0.0000 C 0 0 0 0 0 0 0 0 0 19 0 0 26.0697 -11.4648 0.0005 C 0 0 0 0 0 0 0 0 0 20 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 2 19 1 0 4 20 1 0 M END > Molecule > OSM-S-58 > PMY 38-5-B > >100000 > 4 $$$$ Molecule SciTegic12121219053D 22 23 0 0 0 0 999 V2000 26.1159 -7.7400 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0 24.7854 -7.8707 0.0001 C 0 0 0 0 0 0 0 0 0 2 0 0 24.4705 -9.2935 0.0002 N 0 0 0 0 0 0 0 0 0 3 0 0 25.7662 -9.9641 0.0002 C 0 0 0 0 0 0 0 0 0 4 0 0 26.7428 -9.0563 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 23.1020 -9.9332 0.0002 C 0 0 0 0 0 0 0 0 0 6 0 0 21.9890 -9.1925 -0.0003 C 0 0 0 0 0 0 0 0 0 7 0 0 20.6577 -9.7941 -0.0004 C 0 0 0 0 0 0 0 0 0 8 0 0 20.5245 -11.1146 -0.0001 C 0 0 0 0 0 0 0 0 0 9 0 0 21.7110 -11.9569 0.0004 C 0 0 0 0 0 0 0 0 0 10 0 0 22.9232 -11.4043 0.0005 C 0 0 0 0 0 0 0 0 0 11 0 0 19.3031 -11.6669 -0.0003 F 0 0 0 0 0 0 0 0 0 12 0 0 26.8873 -6.4662 -0.0002 C 0 0 0 0 0 0 0 0 0 13 0 0 28.2142 -6.4919 -0.0004 N 0 0 0 0 0 0 0 0 0 14 0 0 28.9237 -5.2435 -0.0006 C 0 0 0 0 0 0 0 0 0 15 0 0 30.4009 -5.4825 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0 31.2797 -4.3966 0.0001 N 0 0 0 0 0 0 0 0 0 17 0 0 30.8420 -6.6367 0.0006 O 0 0 0 0 0 0 0 0 0 18 0 0 23.8212 -6.6890 0.0001 C 0 0 0 0 0 0 0 0 0 19 0 0 26.0670 -11.4478 0.0003 C 0 0 0 0 0 0 0 0 0 20 0 0 26.3225 -5.3666 -0.0003 O 0 0 0 0 0 0 0 0 0 21 0 0 28.9659 -7.8130 -0.0004 C 0 0 0 0 0 0 0 0 0 22 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 2 19 1 0 4 20 1 0 13 21 2 0 14 22 1 0 M END > Molecule > OSM-S-59 > PMY 55-1 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 21 22 0 0 0 0 999 V2000 26.1753 -7.9026 0.0461 C 0 0 0 0 0 0 0 0 0 1 0 0 24.8504 -7.9875 -0.0183 C 0 0 0 0 0 0 0 0 0 2 0 0 24.4752 -9.3903 0.0516 N 0 0 0 0 0 0 0 0 0 3 0 0 25.7404 -10.1106 0.1670 C 0 0 0 0 0 0 0 0 0 4 0 0 26.7517 -9.2436 0.1722 C 0 0 0 0 0 0 0 0 0 5 0 0 23.0866 -9.9714 0.0250 C 0 0 0 0 0 0 0 0 0 6 0 0 22.0053 -9.1889 -0.0345 C 0 0 0 0 0 0 0 0 0 7 0 0 20.6510 -9.7458 -0.0548 C 0 0 0 0 0 0 0 0 0 8 0 0 20.4706 -11.0613 -0.0144 C 0 0 0 0 0 0 0 0 0 9 0 0 21.6236 -11.9433 0.0488 C 0 0 0 0 0 0 0 0 0 10 0 0 22.8534 -11.4338 0.0679 C 0 0 0 0 0 0 0 0 0 11 0 0 19.2314 -11.5724 -0.0315 F 0 0 0 0 0 0 0 0 0 12 0 0 26.9394 -6.5789 0.0132 C 0 0 0 0 0 0 0 0 0 13 0 0 28.4205 -6.7118 -0.0447 N 0 0 0 0 0 0 0 0 0 14 0 0 28.9962 -5.3574 0.1057 C 0 0 0 0 0 0 0 0 0 15 0 0 30.5053 -5.3903 0.2028 C 0 0 0 0 0 0 0 0 0 16 0 0 31.2252 -4.1959 0.1373 N 0 0 0 0 0 0 0 0 0 17 0 0 31.1044 -6.4553 0.3959 O 0 0 0 0 0 0 0 0 0 18 0 0 23.9704 -6.7557 -0.1438 C 0 0 0 0 0 0 0 0 0 19 0 0 25.9801 -11.6005 0.2788 C 0 0 0 0 0 0 0 0 0 20 0 0 28.8394 -7.2487 -1.3699 C 0 0 0 0 0 0 0 0 0 21 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 2 19 1 0 4 20 1 0 14 21 1 0 M END > Molecule > OSM-S-60 > PMY 56-1 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 24 25 0 0 0 0 999 V2000 25.2731 -7.6732 -0.0749 C 0 0 0 0 0 0 0 0 0 1 0 0 23.9381 -7.8316 -0.0508 C 0 0 0 0 0 0 0 0 0 2 0 0 23.6554 -9.2565 0.0356 N 0 0 0 0 0 0 0 0 0 3 0 0 24.9624 -9.9013 0.0690 C 0 0 0 0 0 0 0 0 0 4 0 0 25.9231 -8.9762 0.0083 C 0 0 0 0 0 0 0 0 0 5 0 0 22.2921 -9.9172 0.0473 C 0 0 0 0 0 0 0 0 0 6 0 0 21.1704 -9.1926 0.0320 C 0 0 0 0 0 0 0 0 0 7 0 0 19.8465 -9.8049 0.0272 C 0 0 0 0 0 0 0 0 0 8 0 0 19.7274 -11.1260 0.0349 C 0 0 0 0 0 0 0 0 0 9 0 0 20.9244 -11.9562 0.0534 C 0 0 0 0 0 0 0 0 0 10 0 0 22.1323 -11.3913 0.0606 C 0 0 0 0 0 0 0 0 0 11 0 0 18.5110 -11.6896 0.0257 F 0 0 0 0 0 0 0 0 0 12 0 0 25.9993 -6.3693 -0.1919 C 0 0 0 0 0 0 0 0 0 13 0 0 27.3459 -6.3416 -0.1627 N 0 0 0 0 0 0 0 0 0 14 0 0 28.1002 -5.0859 -0.3167 C 0 0 3 0 0 0 0 0 0 15 0 0 29.5803 -5.2838 -0.1280 C 0 0 0 0 0 0 0 0 0 16 0 0 30.3880 -4.1923 0.2044 O 0 0 0 0 0 0 0 0 0 17 0 0 30.0789 -6.4059 -0.2671 O 0 0 0 0 0 0 0 0 0 18 0 0 22.9482 -6.6744 -0.1183 C 0 0 0 0 0 0 0 0 0 19 0 0 25.2848 -11.3780 0.1553 C 0 0 0 0 0 0 0 0 0 20 0 0 25.3718 -5.3235 -0.3574 O 0 0 0 0 0 0 0 0 0 21 0 0 27.5896 -3.8567 0.4889 C 0 0 0 0 0 0 0 0 0 22 0 0 28.3017 -2.6814 0.0935 O 0 0 0 0 0 0 0 0 0 23 0 0 31.7505 -4.6032 0.3308 C 0 0 0 0 0 0 0 0 0 24 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 2 19 1 0 4 20 1 0 13 21 2 0 15 22 1 0 22 23 1 0 17 24 1 0 M END > Molecule > OSM-S-61 > PMY 57-1 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 23 25 0 0 0 0 999 V2000 26.9912 -7.0866 5.7388 C 0 0 0 0 0 0 0 0 0 1 0 0 25.6838 -7.3497 5.7388 C 0 0 0 0 0 0 0 0 0 2 0 0 25.5150 -8.7953 5.7389 N 0 0 0 0 0 0 0 0 0 3 0 0 26.8732 -9.3304 5.7389 C 0 0 0 0 0 0 0 0 0 4 0 0 27.7509 -8.3277 5.7389 C 0 0 0 0 0 0 0 0 0 5 0 0 24.2217 -9.5699 5.7388 C 0 0 0 0 0 0 0 0 0 6 0 0 23.0387 -8.9474 5.7385 C 0 0 0 0 0 0 0 0 0 7 0 0 21.7769 -9.6850 5.7384 C 0 0 0 0 0 0 0 0 0 8 0 0 21.7822 -11.0126 5.7386 C 0 0 0 0 0 0 0 0 0 9 0 0 23.0492 -11.7267 5.7390 C 0 0 0 0 0 0 0 0 0 10 0 0 24.1967 -11.0508 5.7390 C 0 0 0 0 0 0 0 0 0 11 0 0 20.6256 -11.6897 5.7385 F 0 0 0 0 0 0 0 0 0 12 0 0 27.6169 -5.7485 5.7387 C 0 0 0 0 0 0 0 0 0 13 0 0 28.8739 -5.5557 5.7387 N 0 0 0 0 0 0 0 0 0 14 0 0 29.0465 -4.1789 5.7386 C 0 0 0 0 0 0 0 0 0 15 0 0 30.3321 -3.4938 5.7386 C 0 0 0 0 0 0 0 0 0 16 0 0 30.3706 -2.1012 5.7385 O 0 0 0 0 0 0 0 0 0 17 0 0 31.3815 -4.1474 5.7386 O 0 0 0 0 0 0 0 0 0 18 0 0 24.6144 -6.2664 5.7388 C 0 0 0 0 0 0 0 0 0 19 0 0 27.3260 -10.7747 5.7390 C 0 0 0 0 0 0 0 0 0 20 0 0 26.9411 -4.5549 5.7386 O 0 0 0 0 0 0 0 0 0 21 0 0 27.8688 -3.5681 5.7386 C 0 0 0 0 0 0 0 0 0 22 0 0 31.7276 -1.6525 5.7385 C 0 0 0 0 0 0 0 0 0 23 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 1 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 2 19 1 0 4 20 1 0 15 22 2 0 17 23 1 0 22 21 1 0 13 21 1 0 M END > Molecule > OSM-S-62 > PMY 58-1-A > >100000 > 4 $$$$ Molecule SciTegic12121219053D 23 25 0 0 0 0 999 V2000 36.9959 -20.0934 -0.0399 C 0 0 0 0 0 0 0 0 0 1 0 0 35.6900 -20.3654 -0.0041 C 0 0 0 0 0 0 0 0 0 2 0 0 35.5308 -21.8117 0.0305 N 0 0 0 0 0 0 0 0 0 3 0 0 36.8920 -22.3383 0.0225 C 0 0 0 0 0 0 0 0 0 4 0 0 37.7635 -21.3306 -0.0207 C 0 0 0 0 0 0 0 0 0 5 0 0 34.2411 -22.5942 0.0375 C 0 0 0 0 0 0 0 0 0 6 0 0 33.0548 -21.9780 0.0342 C 0 0 0 0 0 0 0 0 0 7 0 0 31.7968 -22.7210 0.0290 C 0 0 0 0 0 0 0 0 0 8 0 0 31.8082 -24.0483 0.0251 C 0 0 0 0 0 0 0 0 0 9 0 0 33.0789 -24.7566 0.0293 C 0 0 0 0 0 0 0 0 0 10 0 0 34.2235 -24.0754 0.0358 C 0 0 0 0 0 0 0 0 0 11 0 0 30.6545 -24.7305 0.0174 F 0 0 0 0 0 0 0 0 0 12 0 0 37.6125 -18.7488 -0.1046 C 0 0 0 0 0 0 0 0 0 13 0 0 38.8677 -18.5646 -0.1587 N 0 0 0 0 0 0 0 0 0 14 0 0 39.0746 -17.1727 -0.2950 C 0 0 3 0 0 0 0 0 0 15 0 0 40.3957 -16.5177 -0.0442 C 0 0 0 0 0 0 0 0 0 16 0 0 40.4569 -15.1348 0.1203 O 0 0 0 0 0 0 0 0 0 17 0 0 41.4264 -17.1986 0.0024 O 0 0 0 0 0 0 0 0 0 18 0 0 34.6116 -19.2909 -0.0165 C 0 0 0 0 0 0 0 0 0 19 0 0 37.3528 -23.7799 0.0523 C 0 0 0 0 0 0 0 0 0 20 0 0 36.9051 -17.5628 -0.1137 O 0 0 0 0 0 0 0 0 0 21 0 0 37.7669 -16.4594 0.0298 C 0 0 0 0 0 0 0 0 0 22 0 0 41.8109 -14.7284 0.3306 C 0 0 0 0 0 0 0 0 0 23 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 1 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 2 19 1 0 4 20 1 0 15 22 1 0 17 23 1 0 22 21 1 0 13 21 1 0 M END > Molecule > OSM-S-63 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 15 17 0 0 0 0 999 V2000 20.5656 -7.8758 -0.0701 N 0 0 0 0 0 0 0 0 0 1 0 0 19.2546 -7.2554 -0.1463 C 0 0 0 0 0 0 0 0 0 2 0 0 19.2679 -5.7901 0.3346 C 0 0 0 0 0 0 0 0 0 3 0 0 20.3488 -5.0818 -0.2625 O 0 0 0 0 0 0 0 0 0 4 0 0 21.5476 -5.6143 0.2892 C 0 0 0 0 0 0 0 0 0 5 0 0 21.7644 -7.0605 -0.1973 C 0 0 0 0 0 0 0 0 0 6 0 0 19.3678 -11.2999 0.0197 C 0 0 0 0 0 0 0 0 0 7 0 0 20.5617 -12.0641 0.0385 N 0 0 0 0 0 0 0 0 0 8 0 0 21.6715 -11.4537 0.0224 C 0 0 0 0 0 0 0 0 0 9 0 0 21.7283 -10.0437 -0.0142 C 0 0 0 0 0 0 0 0 0 10 0 0 20.6150 -9.3049 -0.0334 C 0 0 0 0 0 0 0 0 0 11 0 0 19.3936 -10.0178 -0.0134 N 0 0 0 0 0 0 0 0 0 12 0 0 23.0387 -12.1013 0.0393 C 0 0 0 0 0 0 0 0 0 13 0 0 24.0341 -11.1896 0.0169 C 0 0 0 0 0 0 0 0 0 14 0 0 23.3422 -9.6316 -0.0225 S 0 0 0 0 0 0 0 0 0 15 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 7 12 2 0 13 14 2 0 14 15 1 0 9 13 1 0 10 15 1 0 1 11 1 0 M END > Molecule > OSM-S-64 > JRC 17-1 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 11 12 0 0 0 0 999 V2000 18.8282 -8.0647 -0.0020 O 0 0 0 0 0 0 0 0 0 1 0 0 17.8202 -11.5322 0.0006 C 0 0 0 0 0 0 0 0 0 2 0 0 19.0862 -12.1974 0.0013 N 0 0 0 0 0 0 0 0 0 3 0 0 20.1384 -11.4899 0.0009 C 0 0 0 0 0 0 0 0 0 4 0 0 20.0578 -10.0841 -0.0002 C 0 0 0 0 0 0 0 0 0 5 0 0 18.8982 -9.4534 -0.0009 C 0 0 0 0 0 0 0 0 0 6 0 0 17.7344 -10.2497 -0.0005 N 0 0 0 0 0 0 0 0 0 7 0 0 21.5668 -11.9920 0.0015 C 0 0 0 0 0 0 0 0 0 8 0 0 22.4291 -10.9552 0.0009 C 0 0 0 0 0 0 0 0 0 9 0 0 21.5944 -9.4711 -0.0005 S 0 0 0 0 0 0 0 0 0 10 0 0 24.4817 -11.1419 0.0014 I 0 0 0 0 0 0 0 0 0 11 0 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 2 7 2 0 8 9 2 0 9 10 1 0 4 8 1 0 5 10 1 0 1 6 1 0 9 11 1 0 M END > Molecule > OSM-S-65 > JRC 20-3 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 13 14 0 0 0 0 999 V2000 11.4623 -15.5590 -0.0002 C 0 0 0 0 0 0 0 0 0 1 0 0 11.3854 -16.8890 -0.0002 C 0 0 0 0 0 0 0 0 0 2 0 0 12.6099 -17.6936 -0.0001 C 0 0 0 0 0 0 0 0 0 3 0 0 13.7997 -17.0949 0.0001 C 0 0 0 0 0 0 0 0 0 4 0 0 13.8848 -15.6322 0.0002 C 0 0 0 0 0 0 0 0 0 5 0 0 12.7718 -14.9006 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 15.0528 -17.9177 0.0002 C 0 0 0 0 0 0 0 0 0 7 0 0 16.4904 -16.8210 0.0002 S 0 0 0 0 0 0 0 0 0 8 0 0 17.9670 -17.7950 0.0003 C 0 0 0 0 0 0 0 0 0 9 0 0 17.9895 -19.0639 0.0007 N 0 0 0 0 0 0 0 0 0 10 0 0 19.2711 -19.4318 0.0006 N 0 0 0 0 0 0 0 0 0 11 0 0 20.0503 -18.2645 0.0001 C 0 0 0 0 0 0 0 0 0 12 0 0 19.2545 -17.2737 -0.0001 N 0 0 0 0 0 0 0 0 0 13 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 9 1 0 M END > Molecule > OSM-S-66 > JRC 6-5 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 18 19 0 0 0 0 999 V2000 13.3971 -5.0703 -0.0002 C 0 0 0 0 0 0 0 0 0 1 0 0 13.2492 -6.3946 -0.0004 C 0 0 0 0 0 0 0 0 0 2 0 0 14.4295 -7.2658 -0.0003 C 0 0 0 0 0 0 0 0 0 3 0 0 15.6494 -6.7307 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0 15.8107 -5.2737 0.0002 C 0 0 0 0 0 0 0 0 0 5 0 0 14.7391 -4.4832 0.0001 C 0 0 0 0 0 0 0 0 0 6 0 0 16.8649 -7.6117 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 18.3290 -6.5519 0.0003 S 0 0 0 0 0 0 0 0 0 8 0 0 19.8100 -7.5222 0.0003 C 0 0 0 0 0 0 0 0 0 9 0 0 19.8512 -8.7929 0.0002 N 0 0 0 0 0 0 0 0 0 10 0 0 21.1414 -9.1259 0.0003 N 0 0 0 0 0 0 0 0 0 11 0 0 21.9099 -7.9481 0.0004 C 0 0 0 0 0 0 0 0 0 12 0 0 21.0937 -6.9761 0.0004 N 0 0 0 0 0 0 0 0 0 13 0 0 21.5889 -10.5072 0.0002 C 0 0 0 0 0 0 0 0 0 14 0 0 20.7053 -11.3722 0.0001 O 0 0 0 0 0 0 0 0 0 15 0 0 22.9652 -10.9850 0.0003 N 0 0 0 0 0 0 0 0 0 16 0 0 24.1384 -10.1388 0.0004 C 0 0 0 0 0 0 0 0 0 17 0 0 23.1753 -12.4035 0.0002 C 0 0 0 0 0 0 0 0 0 18 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 9 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 M END > Molecule > OSM-S-67 > JRC 10-5 > 438 > 6.35853 $$$$ Molecule SciTegic12121219053D 23 24 0 0 0 0 999 V2000 18.0751 -8.0462 -0.0159 C 0 0 0 0 0 0 0 0 0 1 0 0 16.7422 -8.1867 -0.0034 C 0 0 0 0 0 0 0 0 0 2 0 0 16.4396 -9.6113 -0.0427 N 0 0 0 0 0 0 0 0 0 3 0 0 17.7389 -10.2720 -0.0826 C 0 0 0 0 0 0 0 0 0 4 0 0 18.7091 -9.3576 -0.0677 C 0 0 0 0 0 0 0 0 0 5 0 0 15.0740 -10.2589 -0.0323 C 0 0 0 0 0 0 0 0 0 6 0 0 13.9578 -9.5251 -0.0060 C 0 0 0 0 0 0 0 0 0 7 0 0 12.6299 -10.1313 0.0091 C 0 0 0 0 0 0 0 0 0 8 0 0 12.5029 -11.4521 -0.0022 C 0 0 0 0 0 0 0 0 0 9 0 0 13.6933 -12.2891 -0.0311 C 0 0 0 0 0 0 0 0 0 10 0 0 14.9034 -11.7311 -0.0458 C 0 0 0 0 0 0 0 0 0 11 0 0 11.2840 -12.0093 0.0130 F 0 0 0 0 0 0 0 0 0 12 0 0 18.8361 -6.7654 0.0213 C 0 0 0 0 0 0 0 0 0 13 0 0 20.2644 -6.8173 -0.0015 O 0 0 0 0 0 0 0 0 0 14 0 0 20.9477 -5.5183 0.0533 C 0 0 0 0 0 0 0 0 0 15 0 0 22.4289 -5.7236 0.0188 C 0 0 0 0 0 0 0 0 0 16 0 0 23.2813 -4.6171 0.0099 N 0 0 0 0 0 0 0 0 0 17 0 0 22.8965 -6.8668 -0.0033 O 0 0 0 0 0 0 0 0 0 18 0 0 15.7677 -7.0147 0.0491 C 0 0 0 0 0 0 0 0 0 19 0 0 18.0482 -11.7531 -0.1351 C 0 0 0 0 0 0 0 0 0 20 0 0 18.2355 -5.6866 0.0767 O 0 0 0 0 0 0 0 0 0 21 0 0 20.6342 -4.7403 1.3567 C 0 0 0 0 0 0 0 0 0 22 0 0 20.5928 -4.5937 -1.1392 C 0 0 0 0 0 0 0 0 0 23 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 2 19 1 0 4 20 1 0 13 21 2 0 15 22 1 0 15 23 1 0 M END > Molecule > OSM-S-68 > MD 5-1 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 12 12 0 0 0 0 999 V2000 18.1190 -10.8069 -0.0009 C 0 0 0 0 0 0 0 0 0 1 0 0 19.5864 -11.2391 -0.0013 C 0 0 0 0 0 0 0 0 0 2 0 0 20.4487 -10.2134 -0.0002 C 0 0 0 0 0 0 0 0 0 3 0 0 19.5371 -8.8180 0.0012 S 0 0 0 0 0 0 0 0 0 4 0 0 17.9965 -9.4512 0.0004 C 0 0 0 0 0 0 0 0 0 5 0 0 17.1127 -11.8397 -0.0017 N 0 0 0 0 0 0 0 0 0 6 0 0 16.8034 -8.5440 0.0008 C 0 0 0 0 0 0 0 0 0 7 0 0 15.4982 -8.9976 -0.0015 O 0 0 0 0 0 0 0 0 0 8 0 0 17.0023 -7.3235 0.0027 O 0 0 0 0 0 0 0 0 0 9 0 0 14.5964 -7.8857 -0.0008 C 0 0 0 0 0 0 0 0 0 10 0 0 15.7351 -11.6731 0.0026 C 0 0 0 0 0 0 0 0 0 11 0 0 14.9927 -12.6611 0.0013 O 0 0 0 0 0 0 0 0 0 12 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 M END > Molecule > OSM-S-69 > JRC15-3 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 10 11 0 0 0 0 999 V2000 11.1813 -10.2524 -0.0005 N 0 0 0 0 0 0 0 0 0 1 0 0 11.2423 -11.5360 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0 12.4962 -12.2229 0.0005 N 0 0 0 0 0 0 0 0 0 3 0 0 13.5607 -11.5336 0.0005 C 0 0 0 0 0 0 0 0 0 4 0 0 13.5071 -10.1378 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 12.3615 -9.4818 -0.0005 C 0 0 0 0 0 0 0 0 0 6 0 0 14.9785 -12.0596 0.0011 C 0 0 0 0 0 0 0 0 0 7 0 0 15.8867 -11.0574 0.0010 C 0 0 0 0 0 0 0 0 0 8 0 0 15.0518 -9.5631 0.0002 S 0 0 0 0 0 0 0 0 0 9 0 0 12.3122 -7.7551 -0.0011 Cl 0 0 0 0 0 0 0 0 0 10 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 6 10 1 0 M END > Molecule > OSM-S-70 > JRC13-3 > 9400 > 5.026872146 $$$$ Molecule SciTegic12121219053D 10 11 0 0 0 0 999 V2000 11.1828 -10.2052 -0.0006 N 0 0 0 0 0 0 0 0 0 1 0 0 11.2350 -11.4892 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0 12.4843 -12.1845 0.0007 N 0 0 0 0 0 0 0 0 0 3 0 0 13.5534 -11.5024 0.0006 C 0 0 0 0 0 0 0 0 0 4 0 0 13.5093 -10.1062 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 12.3681 -9.4425 -0.0006 C 0 0 0 0 0 0 0 0 0 6 0 0 14.9676 -12.0380 0.0013 C 0 0 0 0 0 0 0 0 0 7 0 0 15.8825 -11.0420 0.0011 C 0 0 0 0 0 0 0 0 0 8 0 0 15.0578 -9.5421 0.0002 S 0 0 0 0 0 0 0 0 0 9 0 0 12.3375 -8.0474 -0.0013 N 0 0 0 0 0 0 0 0 0 10 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 6 10 1 0 M END > Molecule > OSM-S-71 > JRC 14-5 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 25 28 0 0 0 0 999 V2000 4.8636 3.0984 -1.0132 S 0 0 0 0 0 0 0 0 0 1 0 0 2.5271 0.2938 0.1903 C 0 0 0 0 0 0 0 0 0 2 0 0 3.6656 2.3907 -0.0024 N 0 0 0 0 0 0 0 0 0 3 0 0 3.6541 0.9944 0.1149 C 0 0 0 0 0 0 0 0 0 4 0 0 2.5965 -1.1176 0.2384 C 0 0 0 0 0 0 0 0 0 5 0 0 1.0857 0.8063 0.1765 C 0 0 0 0 0 0 0 0 0 6 0 0 1.0604 -1.7130 0.2531 S 0 0 0 0 0 0 0 0 0 7 0 0 0.2248 -0.2377 0.1972 C 0 0 0 0 0 0 0 0 0 8 0 0 3.6879 -1.7566 0.2239 N 0 0 0 0 0 0 0 0 0 9 0 0 4.8725 0.2718 0.1017 N 0 0 0 0 0 0 0 0 0 10 0 0 4.1601 4.0739 -1.9354 O 0 0 0 0 0 0 0 0 0 11 0 0 5.4973 1.9811 -1.8189 O 0 0 0 0 0 0 0 0 0 12 0 0 6.1554 3.9702 -0.1543 C 0 0 0 0 0 0 0 0 0 13 0 0 4.8889 -1.0100 0.1616 C 0 0 0 0 0 0 0 0 0 14 0 0 -1.2395 -0.1532 0.1543 C 0 0 0 0 0 0 0 0 0 15 0 0 6.0449 5.4182 0.0592 C 0 0 0 0 0 0 0 0 0 16 0 0 7.2718 3.3322 0.1967 C 0 0 0 0 0 0 0 0 0 17 0 0 -1.8602 1.0255 0.1363 C 0 0 0 0 0 0 0 0 0 18 0 0 -2.0232 -1.3935 0.1098 C 0 0 0 0 0 0 0 0 0 19 0 0 -3.3524 -1.3466 0.0497 C 0 0 0 0 0 0 0 0 0 20 0 0 7.0553 6.0924 0.6082 C 0 0 0 0 0 0 0 0 0 21 0 0 8.3780 4.0728 0.8175 C 0 0 0 0 0 0 0 0 0 22 0 0 -3.3287 1.0755 0.0783 C 0 0 0 0 0 0 0 0 0 23 0 0 -4.0366 -0.0532 0.0346 C 0 0 0 0 0 0 0 0 0 24 0 0 8.2774 5.3879 1.0061 C 0 0 0 0 0 0 0 0 0 25 0 0 2 4 2 0 3 1 1 0 4 3 1 0 5 2 1 0 6 2 1 0 7 5 1 0 8 6 2 0 9 5 2 0 10 4 1 0 11 1 2 0 12 1 2 0 13 1 1 0 14 10 2 0 15 8 1 0 16 13 1 0 17 13 2 0 18 15 2 0 19 15 1 0 20 19 2 0 21 16 2 0 22 17 1 0 23 18 1 0 24 23 2 0 25 22 2 0 25 21 1 0 9 14 1 0 8 7 1 0 24 20 1 0 M END > Molecule > OSM-S-72 > Z31210525 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 23 25 0 0 0 0 999 V2000 1.3365 6.3824 -0.5402 S 0 0 0 0 0 0 0 0 0 1 0 0 1.2509 4.6449 -0.1580 C 0 0 0 0 0 0 0 0 0 2 0 0 3.8143 0.2299 -0.0159 C 0 0 0 0 0 0 0 0 0 3 0 0 2.8881 -0.7365 -0.1295 C 0 0 0 0 0 0 0 0 0 4 0 0 5.1454 -0.2356 0.1713 N 0 0 0 0 0 0 0 0 0 5 0 0 1.9419 7.8752 0.1373 N 0 0 0 0 0 0 0 0 0 6 0 0 3.6312 1.7005 -0.0808 N 0 0 0 0 0 0 0 0 0 7 0 0 1.2452 -0.7036 -0.3920 S 0 0 0 0 0 0 0 0 0 8 0 0 3.2271 -2.1098 -0.0332 C 0 0 0 0 0 0 0 0 0 9 0 0 2.4828 3.8129 -0.2391 C 0 0 0 0 0 0 0 0 0 10 0 0 1.1002 6.3068 0.9592 O 0 0 0 0 0 0 0 0 0 11 0 0 2.6999 6.1492 -1.1571 O 0 0 0 0 0 0 0 0 0 12 0 0 0.8853 -2.3594 -0.3521 C 0 0 0 0 0 0 0 0 0 13 0 0 2.0349 -3.0351 -0.1551 C 0 0 0 0 0 0 0 0 0 14 0 0 4.4256 -2.4776 0.1443 N 0 0 0 0 0 0 0 0 0 15 0 0 5.4253 -1.4865 0.2425 C 0 0 0 0 0 0 0 0 0 16 0 0 2.4291 2.5036 0.0332 C 0 0 0 0 0 0 0 0 0 17 0 0 0.0870 4.0727 0.1718 C 0 0 0 0 0 0 0 0 0 18 0 0 0.0558 2.6714 0.4992 C 0 0 0 0 0 0 0 0 0 19 0 0 1.1632 1.9472 0.4482 C 0 0 0 0 0 0 0 0 0 20 0 0 2.5224 8.7009 -0.9241 C 0 0 0 0 0 0 0 0 0 21 0 0 0.8329 8.6203 0.7729 C 0 0 0 0 0 0 0 0 0 22 0 0 -1.2094 4.8497 0.2082 C 0 0 0 0 0 0 0 0 0 23 0 0 2 1 1 0 3 7 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 17 1 0 8 4 1 0 9 4 1 0 10 2 1 0 11 1 2 0 12 1 2 0 13 8 1 0 14 9 1 0 15 9 2 0 16 5 2 0 17 10 2 0 18 2 2 0 19 18 1 0 20 19 2 0 21 6 1 0 22 6 1 0 23 18 1 0 20 17 1 0 15 16 1 0 13 14 2 0 M END > Molecule > OSM-S-73 > Z196131886 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 29 32 0 0 0 0 999 V2000 3.7463 8.0014 0.6487 S 0 0 0 0 0 0 0 0 0 1 0 0 1.4518 0.6821 -0.0318 S 0 0 0 0 0 0 0 0 0 2 0 0 2.9791 0.0386 -0.0346 C 0 0 0 0 0 0 0 0 0 3 0 0 4.6757 6.4981 0.3877 C 0 0 0 0 0 0 0 0 0 4 0 0 0.5877 -0.7847 -0.0022 C 0 0 0 0 0 0 0 0 0 5 0 0 1.4299 -1.8403 0.0098 C 0 0 0 0 0 0 0 0 0 6 0 0 2.8644 -1.3657 -0.0085 C 0 0 0 0 0 0 0 0 0 7 0 0 4.0216 4.9665 0.2423 S 0 0 0 0 0 0 0 0 0 8 0 0 4.1497 0.6414 -0.0576 C 0 0 0 0 0 0 0 0 0 9 0 0 6.0106 6.4199 0.2847 C 0 0 0 0 0 0 0 0 0 10 0 0 5.2965 -0.1820 -0.0539 N 0 0 0 0 0 0 0 0 0 11 0 0 5.4475 4.1216 0.0440 C 0 0 0 0 0 0 0 0 0 12 0 0 3.9030 -2.0977 -0.0052 N 0 0 0 0 0 0 0 0 0 13 0 0 6.4797 4.9746 0.0749 C 0 0 0 0 0 0 0 0 0 14 0 0 4.2630 2.0321 -0.0833 N 0 0 0 0 0 0 0 0 0 15 0 0 2.9327 7.4322 -0.4971 O 0 0 0 0 0 0 0 0 0 16 0 0 5.1545 8.5581 0.7469 O 0 0 0 0 0 0 0 0 0 17 0 0 -0.8674 -0.8937 0.0036 C 0 0 0 0 0 0 0 0 0 18 0 0 5.1812 -1.4620 -0.0286 C 0 0 0 0 0 0 0 0 0 19 0 0 3.6038 9.4264 -0.3417 N 0 0 0 0 0 0 0 0 0 20 0 0 5.5634 2.6346 -0.1288 C 0 0 0 0 0 0 0 0 0 21 0 0 -1.6151 0.2102 -0.0107 C 0 0 0 0 0 0 0 0 0 22 0 0 -1.5059 -2.2108 0.0201 C 0 0 0 0 0 0 0 0 0 23 0 0 -3.6623 -1.0907 0.0033 C 0 0 0 0 0 0 0 0 0 24 0 0 -2.8340 -2.3082 0.0196 C 0 0 0 0 0 0 0 0 0 25 0 0 -3.0760 0.1052 -0.0102 C 0 0 0 0 0 0 0 0 0 26 0 0 -5.0637 -1.1727 0.0010 O 0 0 0 0 0 0 0 0 0 27 0 0 3.9083 10.6250 0.4508 C 0 0 0 0 0 0 0 0 0 28 0 0 -5.5027 -2.5382 0.0150 C 0 0 0 0 0 0 0 0 0 29 0 0 2 3 1 0 3 9 2 0 4 1 1 0 5 2 1 0 6 7 1 0 7 3 1 0 8 4 1 0 9 15 1 0 10 4 2 0 11 9 1 0 12 8 1 0 13 7 2 0 14 10 1 0 15 21 1 0 16 1 2 0 17 1 2 0 18 5 1 0 19 11 2 0 20 1 1 0 21 12 1 0 22 18 2 0 23 18 1 0 24 26 2 0 25 23 2 0 26 22 1 0 27 24 1 0 28 20 1 0 29 27 1 0 12 14 2 0 13 19 1 0 5 6 2 0 24 25 1 0 M END > Molecule > OSM-S-74 > Z217709300 > 17600 > 4.754487332 $$$$ Molecule SciTegic12121219053D 27 30 0 0 0 0 999 V2000 -0.3995 4.1088 0.3382 S 0 0 0 0 0 0 0 0 0 1 0 0 1.2611 4.1058 0.8476 N 0 0 0 0 0 0 0 0 0 2 0 0 4.8384 0.1502 -0.1622 C 0 0 0 0 0 0 0 0 0 3 0 0 3.8771 -0.7718 -0.2369 C 0 0 0 0 0 0 0 0 0 4 0 0 6.1496 -0.3591 0.0466 N 0 0 0 0 0 0 0 0 0 5 0 0 -1.5386 5.4583 0.3204 C 0 0 0 0 0 0 0 0 0 6 0 0 2.2265 -0.6540 -0.4859 S 0 0 0 0 0 0 0 0 0 7 0 0 4.6926 1.6276 -0.2680 N 0 0 0 0 0 0 0 0 0 8 0 0 4.1408 -2.1594 -0.0814 C 0 0 0 0 0 0 0 0 0 9 0 0 -0.3532 3.6100 -1.0912 O 0 0 0 0 0 0 0 0 0 10 0 0 -1.0947 3.0518 1.1698 O 0 0 0 0 0 0 0 0 0 11 0 0 1.7917 -2.3047 -0.3792 C 0 0 0 0 0 0 0 0 0 12 0 0 2.9107 -3.0318 -0.1591 C 0 0 0 0 0 0 0 0 0 13 0 0 5.3286 -2.5725 0.1209 N 0 0 0 0 0 0 0 0 0 14 0 0 6.3700 -1.6192 0.1765 C 0 0 0 0 0 0 0 0 0 15 0 0 2.1302 4.5773 -0.2833 C 0 0 0 0 0 0 0 0 0 16 0 0 1.3277 2.6347 0.9451 C 0 0 0 0 0 0 0 0 0 17 0 0 3.4227 2.3596 -0.2185 C 0 0 0 0 0 0 0 0 0 18 0 0 2.6976 2.0460 1.0718 C 0 0 0 0 0 0 0 0 0 19 0 0 3.5790 3.9280 -0.2313 C 0 0 0 0 0 0 0 0 0 20 0 0 -2.7843 5.0419 0.5206 C 0 0 0 0 0 0 0 0 0 21 0 0 -1.2878 6.8380 -0.1266 C 0 0 0 0 0 0 0 0 0 22 0 0 -3.7373 7.1219 -0.1272 C 0 0 0 0 0 0 0 0 0 23 0 0 -3.9119 5.8852 0.3125 C 0 0 0 0 0 0 0 0 0 24 0 0 -2.3482 7.6388 -0.3361 C 0 0 0 0 0 0 0 0 0 25 0 0 -4.8672 7.9108 -0.4244 O 0 0 0 0 0 0 0 0 0 26 0 0 -6.0924 7.1589 -0.2168 C 0 0 0 0 0 0 0 0 0 27 0 0 2 1 1 0 3 8 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 4 1 0 8 18 1 0 9 4 1 0 10 1 2 0 11 1 2 0 12 7 1 0 13 9 1 0 14 9 2 0 15 5 2 0 16 2 1 0 17 2 1 0 18 19 1 0 19 17 1 0 20 16 1 0 21 6 2 0 22 6 1 0 23 24 2 0 24 21 1 0 25 22 2 0 26 23 1 0 27 26 1 0 18 20 1 0 25 23 1 0 14 15 1 0 12 13 2 0 M END > Molecule > OSM-S-75 > Z229496652 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 22 24 0 0 0 0 999 V2000 6.7046 6.9296 0.0604 S 0 0 0 0 0 0 0 0 0 1 0 0 2.9520 0.1877 -0.0674 C 0 0 0 0 0 0 0 0 0 2 0 0 1.7855 -0.4298 0.0202 C 0 0 0 0 0 0 0 0 0 3 0 0 3.0208 1.6119 -0.1275 N 0 0 0 0 0 0 0 0 0 4 0 0 4.0954 -0.6456 -0.1148 N 0 0 0 0 0 0 0 0 0 5 0 0 5.1992 6.0107 -0.0517 C 0 0 0 0 0 0 0 0 0 6 0 0 0.2625 0.1957 0.0812 S 0 0 0 0 0 0 0 0 0 7 0 0 1.6837 -1.8272 0.0638 C 0 0 0 0 0 0 0 0 0 8 0 0 5.2607 4.5644 -0.1689 C 0 0 0 0 0 0 0 0 0 9 0 0 7.3480 6.9784 -1.3125 O 0 0 0 0 0 0 0 0 0 10 0 0 7.6557 6.2132 1.0003 O 0 0 0 0 0 0 0 0 0 11 0 0 -0.6208 -1.2699 0.1611 C 0 0 0 0 0 0 0 0 0 12 0 0 0.2516 -2.3024 0.1466 C 0 0 0 0 0 0 0 0 0 13 0 0 2.7177 -2.5575 0.0248 N 0 0 0 0 0 0 0 0 0 14 0 0 4.1460 3.8448 -0.2621 C 0 0 0 0 0 0 0 0 0 15 0 0 4.2558 2.3525 -0.3887 C 0 0 0 0 0 0 0 0 0 16 0 0 3.9880 -1.9238 -0.0671 C 0 0 0 0 0 0 0 0 0 17 0 0 6.3887 8.5465 0.6140 N 0 0 0 0 0 0 0 0 0 18 0 0 4.0192 6.6288 -0.0337 C 0 0 0 0 0 0 0 0 0 19 0 0 2.8410 4.5123 -0.2455 C 0 0 0 0 0 0 0 0 0 20 0 0 2.7809 5.8406 -0.1342 C 0 0 0 0 0 0 0 0 0 21 0 0 5.5836 1.8052 0.1864 C 0 0 0 0 0 0 0 0 0 22 0 0 2 4 1 0 3 2 2 0 4 16 1 0 5 2 1 0 6 1 1 0 7 3 1 0 8 3 1 0 9 6 1 0 10 1 2 0 11 1 2 0 12 7 1 0 13 8 1 0 14 8 2 0 15 9 2 0 16 15 1 0 17 5 2 0 18 1 1 0 19 6 2 0 20 15 1 0 21 19 1 0 22 16 1 0 21 20 2 0 14 17 1 0 12 13 2 0 M END > Molecule > OSM-S-76 > Z196139376 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 25 27 0 0 0 0 999 V2000 -0.6685 2.2093 -0.7095 S 0 0 0 0 0 0 0 0 0 1 0 0 0.7119 3.3006 -0.2228 C 0 0 0 0 0 0 0 0 0 2 0 0 4.4332 0.7277 0.1434 C 0 0 0 0 0 0 0 0 0 3 0 0 3.4868 -0.2320 0.1908 C 0 0 0 0 0 0 0 0 0 4 0 0 5.7530 0.2559 -0.0722 N 0 0 0 0 0 0 0 0 0 5 0 0 1.9313 2.5375 -0.1312 C 0 0 0 0 0 0 0 0 0 6 0 0 -1.4752 1.4886 0.6903 N 0 0 0 0 0 0 0 0 0 7 0 0 4.2771 2.1915 0.3012 N 0 0 0 0 0 0 0 0 0 8 0 0 1.8436 -0.1895 0.4480 S 0 0 0 0 0 0 0 0 0 9 0 0 3.8105 -1.5993 0.0095 C 0 0 0 0 0 0 0 0 0 10 0 0 -1.6669 2.8085 -1.6795 O 0 0 0 0 0 0 0 0 0 11 0 0 0.0022 1.0370 -1.3990 O 0 0 0 0 0 0 0 0 0 12 0 0 0.7709 4.6377 0.0545 C 0 0 0 0 0 0 0 0 0 13 0 0 1.4625 -1.8358 0.3090 C 0 0 0 0 0 0 0 0 0 14 0 0 2.6031 -2.5133 0.0743 C 0 0 0 0 0 0 0 0 0 15 0 0 5.0016 -1.9714 -0.1882 N 0 0 0 0 0 0 0 0 0 16 0 0 3.0996 3.0201 0.2292 C 0 0 0 0 0 0 0 0 0 17 0 0 6.0161 -0.9902 -0.2235 C 0 0 0 0 0 0 0 0 0 18 0 0 2.0970 5.1930 0.4425 C 0 0 0 0 0 0 0 0 0 19 0 0 3.1884 4.4324 0.5269 C 0 0 0 0 0 0 0 0 0 20 0 0 -0.2812 5.6262 0.0375 O 0 0 0 0 0 0 0 0 0 21 0 0 -2.2565 0.3253 0.2603 C 0 0 0 0 0 0 0 0 0 22 0 0 -2.3663 2.4232 1.3897 C 0 0 0 0 0 0 0 0 0 23 0 0 -1.5782 5.2485 -0.3356 C 0 0 0 0 0 0 0 0 0 24 0 0 -2.5403 6.4306 -0.1479 C 0 0 0 0 0 0 0 0 0 25 0 0 2 1 1 0 3 8 1 0 4 3 2 0 5 3 1 0 6 2 1 0 7 1 1 0 8 17 1 0 9 4 1 0 10 4 1 0 11 1 2 0 12 1 2 0 13 2 2 0 14 9 1 0 15 10 1 0 16 10 2 0 17 6 2 0 18 5 2 0 19 13 1 0 20 19 2 0 21 13 1 0 22 7 1 0 23 7 1 0 24 21 1 0 25 24 1 0 17 20 1 0 16 18 1 0 14 15 2 0 M END > Molecule > OSM-S-77 > Z196139364 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 27 30 0 0 0 0 999 V2000 2.4212 -9.3126 -0.1885 S 0 0 0 0 0 0 0 0 0 1 0 0 0.1817 1.0067 0.0034 C 0 0 0 0 0 0 0 0 0 2 0 0 0.2501 -0.2718 0.0341 N 0 0 0 0 0 0 0 0 0 3 0 0 1.5063 -0.9530 0.0458 C 0 0 0 0 0 0 0 0 0 4 0 0 -1.1024 1.7030 -0.0033 C 0 0 0 0 0 0 0 0 0 5 0 0 1.3216 1.7814 -0.0225 N 0 0 0 0 0 0 0 0 0 6 0 0 2.6291 -0.1793 0.0131 C 0 0 0 0 0 0 0 0 0 7 0 0 2.4710 1.2607 -0.0204 C 0 0 0 0 0 0 0 0 0 8 0 0 2.4108 -7.5519 -0.0652 C 0 0 0 0 0 0 0 0 0 9 0 0 1.4538 -2.4470 0.0956 N 0 0 0 0 0 0 0 0 0 10 0 0 1.2295 -9.7934 -0.9923 O 0 0 0 0 0 0 0 0 0 11 0 0 3.7243 -9.7626 -0.8229 O 0 0 0 0 0 0 0 0 0 12 0 0 -2.7984 3.4101 -0.0252 S 0 0 0 0 0 0 0 0 0 13 0 0 -1.1732 3.0405 -0.0287 C 0 0 0 0 0 0 0 0 0 14 0 0 -2.4487 1.0037 0.0191 C 0 0 0 0 0 0 0 0 0 15 0 0 2.3359 -9.9760 1.4173 N 0 0 0 0 0 0 0 0 0 16 0 0 -3.4704 1.8733 0.0087 C 0 0 0 0 0 0 0 0 0 17 0 0 1.1506 -6.7800 -0.1415 C 0 0 0 0 0 0 0 0 0 18 0 0 3.5652 -6.9236 0.1088 C 0 0 0 0 0 0 0 0 0 19 0 0 2.6133 -3.2969 0.3162 C 0 0 0 0 0 0 0 0 0 20 0 0 2.4701 -4.7750 0.1656 C 0 0 0 0 0 0 0 0 0 21 0 0 3.5913 -5.4873 0.2296 C 0 0 0 0 0 0 0 0 0 22 0 0 1.1790 -5.4468 -0.0329 C 0 0 0 0 0 0 0 0 0 23 0 0 4.0332 -0.6690 0.0040 C 0 0 0 0 0 0 0 0 0 24 0 0 3.6445 2.1268 -0.0472 C 0 0 0 0 0 0 0 0 0 25 0 0 5.0690 0.1642 -0.0237 C 0 0 0 0 0 0 0 0 0 26 0 0 4.8704 1.6092 -0.0476 C 0 0 0 0 0 0 0 0 0 27 0 0 2 3 2 0 3 4 1 0 4 10 1 0 5 2 1 0 6 8 2 0 7 4 2 0 8 7 1 0 9 1 1 0 10 20 1 0 11 1 2 0 12 1 2 0 13 14 1 0 14 5 2 0 15 5 1 0 16 1 1 0 17 15 2 0 18 9 1 0 19 9 2 0 20 21 1 0 21 22 2 0 22 19 1 0 23 18 2 0 24 7 1 0 25 8 1 0 26 24 2 0 27 25 2 0 21 23 1 0 6 2 1 0 26 27 1 0 13 17 1 0 M END > Molecule > OSM-S-78 > Z86248675 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 21 23 0 0 0 0 999 V2000 0.0349 6.9867 -0.5688 S 0 0 0 0 0 0 0 0 0 1 0 0 2.7395 -0.5651 0.0124 C 0 0 0 0 0 0 0 0 0 2 0 0 3.7723 0.2816 0.0305 C 0 0 0 0 0 0 0 0 0 3 0 0 1.4940 6.0046 -0.3388 C 0 0 0 0 0 0 0 0 0 4 0 0 5.0599 -0.3019 0.0488 N 0 0 0 0 0 0 0 0 0 5 0 0 1.0897 -0.3141 -0.0097 S 0 0 0 0 0 0 0 0 0 6 0 0 2.9328 -1.9596 0.0101 C 0 0 0 0 0 0 0 0 0 7 0 0 3.6595 1.7048 0.0300 N 0 0 0 0 0 0 0 0 0 8 0 0 1.1060 8.0490 -0.4152 O 0 0 0 0 0 0 0 0 0 9 0 0 -0.5062 5.8412 0.2654 O 0 0 0 0 0 0 0 0 0 10 0 0 0.5540 -1.9289 -0.0234 C 0 0 0 0 0 0 0 0 0 11 0 0 1.6347 -2.7385 -0.0116 C 0 0 0 0 0 0 0 0 0 12 0 0 4.0985 -2.4570 0.0246 N 0 0 0 0 0 0 0 0 0 13 0 0 5.2120 -1.5763 0.0451 C 0 0 0 0 0 0 0 0 0 14 0 0 -0.7669 7.9750 0.6246 N 0 0 0 0 0 0 0 0 0 15 0 0 1.3850 4.6818 -0.2834 C 0 0 0 0 0 0 0 0 0 16 0 0 2.4008 2.3772 -0.0556 C 0 0 0 0 0 0 0 0 0 17 0 0 2.5652 3.8550 -0.0953 C 0 0 0 0 0 0 0 0 0 18 0 0 2.8148 6.6332 -0.1975 C 0 0 0 0 0 0 0 0 0 19 0 0 3.8965 5.8752 -0.0210 C 0 0 0 0 0 0 0 0 0 20 0 0 3.7668 4.4148 0.0285 C 0 0 0 0 0 0 0 0 0 21 0 0 2 3 2 0 3 8 1 0 4 1 1 0 5 3 1 0 6 2 1 0 7 2 1 0 8 17 1 0 9 1 2 0 10 1 2 0 11 6 1 0 12 7 1 0 13 7 2 0 14 5 2 0 15 1 1 0 16 4 2 0 17 18 1 0 18 16 1 0 19 4 1 0 20 19 2 0 21 18 2 0 21 20 1 0 13 14 1 0 11 12 2 0 M END > Molecule > OSM-S-79 > Z367550756 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 22 23 0 0 0 0 999 V2000 5.4667 -5.6882 0.0007 C 0 0 0 0 0 0 0 0 0 1 0 0 6.6852 -6.2333 0.0006 C 0 0 0 0 0 0 0 0 0 2 0 0 7.6653 -5.1567 0.0004 N 0 0 0 0 0 0 0 0 0 3 0 0 5.5740 -4.2334 0.0006 C 0 0 0 0 0 0 0 0 0 4 0 0 6.8730 -3.9307 0.0005 C 0 0 0 0 0 0 0 0 0 5 0 0 4.1656 -6.4122 0.0007 C 0 0 0 0 0 0 0 0 0 6 0 0 0.6021 -5.6124 -0.0002 C 0 0 0 0 0 0 0 0 0 7 0 0 3.0207 -5.7439 0.0004 N 0 0 0 0 0 0 0 0 0 8 0 0 9.1707 -5.2802 -0.0003 C 0 0 0 0 0 0 0 0 0 9 0 0 -0.6817 -6.1774 0.0001 N 0 0 0 0 0 0 0 0 0 10 0 0 1.8051 -6.5044 0.0004 C 0 0 0 0 0 0 0 0 0 11 0 0 4.1164 -7.6490 0.0010 O 0 0 0 0 0 0 0 0 0 12 0 0 0.7398 -4.3840 -0.0009 O 0 0 0 0 0 0 0 0 0 13 0 0 6.9378 -7.7385 0.0007 C 0 0 0 0 0 0 0 0 0 14 0 0 7.3485 -2.4934 0.0004 C 0 0 0 0 0 0 0 0 0 15 0 0 -1.8377 -5.3303 -0.0004 C 0 0 0 0 0 0 0 0 0 16 0 0 -0.8435 -7.6078 0.0008 C 0 0 0 0 0 0 0 0 0 17 0 0 10.0543 -4.0924 -0.0003 C 0 0 0 0 0 0 0 0 0 18 0 0 9.7715 -6.4756 -0.0011 C 0 0 0 0 0 0 0 0 0 19 0 0 11.2277 -6.6110 -0.0019 C 0 0 0 0 0 0 0 0 0 20 0 0 11.3809 -4.2117 -0.0010 C 0 0 0 0 0 0 0 0 0 21 0 0 11.9976 -5.5293 -0.0019 C 0 0 0 0 0 0 0 0 0 22 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 1 1 0 7 11 1 0 8 6 1 0 9 3 1 0 10 7 1 0 11 8 1 0 12 6 2 0 13 7 2 0 14 2 1 0 15 5 1 0 16 10 1 0 17 10 1 0 18 9 1 0 19 9 2 0 20 19 1 0 21 18 2 0 22 20 2 0 3 5 1 0 22 21 1 0 M END > Molecule > OSM-S-81 > Z102381252 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 22 23 0 0 0 0 999 V2000 5.1900 -5.6482 0.0008 C 0 0 0 0 0 0 0 0 0 1 0 0 6.3943 -6.2289 0.0009 C 0 0 0 0 0 0 0 0 0 2 0 0 7.4020 -5.1758 0.0010 N 0 0 0 0 0 0 0 0 0 3 0 0 5.3376 -4.1995 0.0011 C 0 0 0 0 0 0 0 0 0 4 0 0 6.6425 -3.9302 0.0012 C 0 0 0 0 0 0 0 0 0 5 0 0 3.8691 -6.3283 0.0005 C 0 0 0 0 0 0 0 0 0 6 0 0 8.9028 -5.3373 0.0004 C 0 0 0 0 0 0 0 0 0 7 0 0 0.3098 -5.6771 -0.0007 C 0 0 0 0 0 0 0 0 0 8 0 0 2.7066 -5.5686 0.0002 O 0 0 0 0 0 0 0 0 0 9 0 0 3.7737 -7.5612 0.0002 O 0 0 0 0 0 0 0 0 0 10 0 0 0.3382 -4.4414 -0.0004 O 0 0 0 0 0 0 0 0 0 11 0 0 9.8156 -4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0 9.4726 -6.5467 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 1.5861 -6.4565 -0.0004 C 0 0 0 0 0 0 0 0 0 14 0 0 -0.8545 -6.3198 -0.0012 N 0 0 0 0 0 0 0 0 0 15 0 0 6.6042 -7.7394 0.0006 C 0 0 0 0 0 0 0 0 0 16 0 0 11.7199 -5.6556 -0.0012 C 0 0 0 0 0 0 0 0 0 17 0 0 7.1531 -2.5053 0.0016 C 0 0 0 0 0 0 0 0 0 18 0 0 10.9242 -6.7182 -0.0009 C 0 0 0 0 0 0 0 0 0 19 0 0 11.1388 -4.3224 -0.0008 C 0 0 0 0 0 0 0 0 0 20 0 0 13.0511 -5.8121 -0.0021 F 0 0 0 0 0 0 0 0 0 21 0 0 -2.0838 -5.5826 -0.0014 C 0 0 0 0 0 0 0 0 0 22 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 1 1 0 7 3 1 0 8 14 1 0 9 6 1 0 10 6 2 0 11 8 2 0 12 7 1 0 13 7 2 0 14 9 1 0 15 8 1 0 16 2 1 0 17 19 2 0 18 5 1 0 19 13 1 0 20 12 2 0 21 17 1 0 22 15 1 0 3 5 1 0 17 20 1 0 M END > Molecule > OSM-S-82 > Z18964039 > 9400 > 5.026872146 $$$$ Molecule SciTegic12121219053D 22 24 0 0 0 0 999 V2000 1.1951 -2.5497 -0.0158 C 0 0 0 0 0 0 0 0 0 1 0 0 -0.1485 -2.6157 0.0267 C 0 0 0 0 0 0 0 0 0 2 0 0 -0.6844 -1.2547 -0.0090 N 0 0 0 0 0 0 0 0 0 3 0 0 2.1635 -3.7660 0.0035 C 0 0 0 0 0 0 0 0 0 4 0 0 1.5803 -1.1324 -0.0757 C 0 0 0 0 0 0 0 0 0 5 0 0 0.4815 -0.3916 -0.0682 C 0 0 0 0 0 0 0 0 0 6 0 0 3.6160 -3.7035 -0.0836 N 0 0 0 0 0 0 0 0 0 7 0 0 5.8358 -4.8189 -0.0522 C 0 0 0 0 0 0 0 0 0 8 0 0 4.3255 -4.9682 -0.0370 C 0 0 0 0 0 0 0 0 0 9 0 0 6.4294 -3.6549 0.2053 N 0 0 0 0 0 0 0 0 0 10 0 0 -2.1342 -0.8293 0.0027 C 0 0 0 0 0 0 0 0 0 11 0 0 1.6941 -4.9023 0.1253 O 0 0 0 0 0 0 0 0 0 12 0 0 6.5365 -5.8107 -0.2808 O 0 0 0 0 0 0 0 0 0 13 0 0 -0.9340 -3.9159 0.0964 C 0 0 0 0 0 0 0 0 0 14 0 0 4.3638 -2.4807 -0.2791 C 0 0 0 0 0 0 0 0 0 15 0 0 0.5617 1.1232 -0.1206 C 0 0 0 0 0 0 0 0 0 16 0 0 5.6725 -2.4885 0.5089 C 0 0 0 0 0 0 0 0 0 17 0 0 -3.2434 -1.8105 0.0343 C 0 0 0 0 0 0 0 0 0 18 0 0 -2.4768 0.4628 -0.0204 C 0 0 0 0 0 0 0 0 0 19 0 0 -3.8746 0.8936 -0.0140 C 0 0 0 0 0 0 0 0 0 20 0 0 -4.5172 -1.4222 0.0389 C 0 0 0 0 0 0 0 0 0 21 0 0 -4.8500 -0.0070 0.0137 C 0 0 0 0 0 0 0 0 0 22 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 1 1 0 6 5 2 0 7 4 1 0 8 9 1 0 9 7 1 0 10 8 1 0 11 3 1 0 12 4 2 0 13 8 2 0 14 2 1 0 15 7 1 0 16 6 1 0 17 15 1 0 18 11 1 0 19 11 2 0 20 19 1 0 21 18 2 0 22 20 2 0 3 6 1 0 10 17 1 0 22 21 1 0 M END > Molecule > OSM-S-83 > Z31603451 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 31 34 0 0 0 0 999 V2000 0.1828 -6.0720 0.0001 C 0 0 0 0 0 0 0 0 0 1 0 0 -1.1489 -6.0866 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0 1.0383 -4.8728 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 -1.5846 -7.4723 0.0001 N 0 0 0 0 0 0 0 0 0 4 0 0 0.7003 -7.4324 0.0002 C 0 0 0 0 0 0 0 0 0 5 0 0 -0.3500 -8.2531 0.0003 C 0 0 0 0 0 0 0 0 0 6 0 0 0.6008 -3.6023 0.0000 O 0 0 0 0 0 0 0 0 0 7 0 0 2.3097 -4.8960 0.0000 N 0 0 0 0 0 0 0 0 0 8 0 0 1.7079 -2.8686 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 2.7376 -3.6170 0.0000 N 0 0 0 0 0 0 0 0 0 10 0 0 3.6691 0.8650 0.0004 C 0 0 0 0 0 0 0 0 0 11 0 0 4.8810 1.4919 0.0003 N 0 0 0 0 0 0 0 0 0 12 0 0 -2.9995 -7.9886 0.0001 C 0 0 0 0 0 0 0 0 0 13 0 0 1.7493 -1.1040 0.0001 S 0 0 0 0 0 0 0 0 0 14 0 0 6.2410 0.9399 0.0001 C 0 0 0 0 0 0 0 0 0 15 0 0 7.3600 1.8933 -0.0002 C 0 0 0 0 0 0 0 0 0 16 0 0 2.6549 1.5724 0.0005 O 0 0 0 0 0 0 0 0 0 17 0 0 3.4798 -0.6363 0.0002 C 0 0 0 0 0 0 0 0 0 18 0 0 -1.9973 -4.8213 -0.0001 C 0 0 0 0 0 0 0 0 0 19 0 0 8.6222 1.4628 -0.0004 C 0 0 0 0 0 0 0 0 0 20 0 0 -0.1764 -9.7567 0.0004 C 0 0 0 0 0 0 0 0 0 21 0 0 9.6707 2.3921 -0.0007 O 0 0 0 0 0 0 0 0 0 22 0 0 7.9016 -0.8459 0.0001 C 0 0 0 0 0 0 0 0 0 23 0 0 6.5271 -0.3672 0.0003 C 0 0 0 0 0 0 0 0 0 24 0 0 -4.0443 -7.1543 -0.0005 C 0 0 0 0 0 0 0 0 0 25 0 0 -3.3028 -9.4365 0.0006 C 0 0 0 0 0 0 0 0 0 26 0 0 8.9043 0.0242 -0.0002 C 0 0 0 0 0 0 0 0 0 27 0 0 10.9438 1.7281 -0.0009 C 0 0 0 0 0 0 0 0 0 28 0 0 -4.5571 -9.8837 0.0005 C 0 0 0 0 0 0 0 0 0 29 0 0 -5.4226 -7.6404 -0.0006 C 0 0 0 0 0 0 0 0 0 30 0 0 -5.6686 -8.9452 -0.0001 C 0 0 0 0 0 0 0 0 0 31 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 1 1 0 6 5 2 0 7 3 1 0 8 3 2 0 9 7 1 0 10 8 1 0 11 18 1 0 12 11 1 0 13 4 1 0 14 9 1 0 15 12 1 0 16 15 1 0 17 11 2 0 18 14 1 0 19 2 1 0 20 16 2 0 21 6 1 0 22 20 1 0 23 24 1 0 24 15 2 0 25 13 2 0 26 13 1 0 27 20 1 0 28 22 1 0 29 26 2 0 30 25 1 0 31 30 2 0 4 6 1 0 10 9 2 0 31 29 1 0 23 27 2 0 M END > Molecule > OSM-S-85 > Z56895831 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 31 33 0 0 0 0 999 V2000 6.3705 -5.6478 -0.0393 C 0 0 0 0 0 0 0 0 0 1 0 0 7.5481 -6.3136 0.0272 C 0 0 0 0 0 0 0 0 0 2 0 0 8.6368 -5.3197 -0.0174 N 0 0 0 0 0 0 0 0 0 3 0 0 6.6709 -4.2255 -0.1245 C 0 0 0 0 0 0 0 0 0 4 0 0 4.9395 -6.2810 -0.0074 C 0 0 0 0 0 0 0 0 0 5 0 0 7.9754 -4.0422 -0.0997 C 0 0 0 0 0 0 0 0 0 6 0 0 -1.4318 -5.5831 -0.0923 C 0 0 0 0 0 0 0 0 0 7 0 0 3.6577 -5.5440 -0.2039 N 0 0 0 0 0 0 0 0 0 8 0 0 -0.0915 -6.1582 -0.2144 N 0 0 0 0 0 0 0 0 0 9 0 0 1.0792 -5.5774 0.1040 C 0 0 0 0 0 0 0 0 0 10 0 0 10.1256 -5.5620 0.0009 C 0 0 0 0 0 0 0 0 0 11 0 0 2.4031 -6.3542 -0.1378 C 0 0 0 0 0 0 0 0 0 12 0 0 4.8322 -7.4873 0.2225 O 0 0 0 0 0 0 0 0 0 13 0 0 -2.5474 -6.5420 -0.0175 C 0 0 0 0 0 0 0 0 0 14 0 0 -1.7213 -4.2619 -0.0765 C 0 0 0 0 0 0 0 0 0 15 0 0 1.0872 -4.4676 0.6322 O 0 0 0 0 0 0 0 0 0 16 0 0 11.0823 -4.4293 -0.0102 C 0 0 0 0 0 0 0 0 0 17 0 0 10.6470 -6.7897 0.0180 C 0 0 0 0 0 0 0 0 0 18 0 0 7.6705 -7.8258 0.1255 C 0 0 0 0 0 0 0 0 0 19 0 0 12.9325 -5.9607 0.0121 C 0 0 0 0 0 0 0 0 0 20 0 0 8.5577 -2.6457 -0.1583 C 0 0 0 0 0 0 0 0 0 21 0 0 -0.7892 -3.3104 -0.1792 F 0 0 0 0 0 0 0 0 0 22 0 0 -2.2909 -7.8554 -0.0381 F 0 0 0 0 0 0 0 0 0 23 0 0 12.1033 -7.0014 0.0240 C 0 0 0 0 0 0 0 0 0 24 0 0 12.3973 -4.6184 -0.0046 C 0 0 0 0 0 0 0 0 0 25 0 0 14.2589 -6.1504 0.0153 F 0 0 0 0 0 0 0 0 0 26 0 0 3.5809 -4.1217 -0.5895 C 0 0 0 0 0 0 0 0 0 27 0 0 -4.1068 -4.7014 0.0953 C 0 0 0 0 0 0 0 0 0 28 0 0 -3.8082 -6.1222 0.0703 C 0 0 0 0 0 0 0 0 0 29 0 0 -3.1166 -3.8190 0.0267 C 0 0 0 0 0 0 0 0 0 30 0 0 3.6696 -3.1595 0.6372 C 0 0 0 0 0 0 0 0 0 31 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 1 1 0 6 4 2 0 7 9 1 0 8 5 1 0 9 10 1 0 10 12 1 0 11 3 1 0 12 8 1 0 13 5 2 0 14 7 1 0 15 7 2 0 16 10 2 0 17 11 1 0 18 11 2 0 19 2 1 0 20 24 2 0 21 6 1 0 22 15 1 0 23 14 1 0 24 18 1 0 25 17 2 0 26 20 1 0 27 8 1 0 28 30 2 0 29 14 2 0 30 15 1 0 31 27 1 0 3 6 1 0 20 25 1 0 28 29 1 0 M END > Molecule > OSM-S-86 > Z252425684 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 27 29 0 0 0 0 999 V2000 0.1550 -3.9466 0.0095 N 0 0 0 0 0 0 0 0 0 1 0 0 1.6076 -3.8231 -0.1135 C 0 0 0 0 0 0 0 0 0 2 0 0 0.7283 -1.7726 0.1025 C 0 0 0 0 0 0 0 0 0 3 0 0 -0.3201 -2.5829 0.1463 C 0 0 0 0 0 0 0 0 0 4 0 0 1.9546 -2.5355 -0.0667 C 0 0 0 0 0 0 0 0 0 5 0 0 2.0572 4.6272 -0.1714 N 0 0 0 0 0 0 0 0 0 6 0 0 -0.6654 -5.2072 0.0007 C 0 0 0 0 0 0 0 0 0 7 0 0 0.6548 -0.2810 0.2332 C 0 0 0 0 0 0 0 0 0 8 0 0 1.0367 6.9250 -0.1009 C 0 0 0 0 0 0 0 0 0 9 0 0 1.9259 0.3365 -0.1718 N 0 0 0 0 0 0 0 0 0 10 0 0 2.1590 6.0114 0.3589 C 0 0 0 0 0 0 0 0 0 11 0 0 0.1559 6.5266 -0.8730 O 0 0 0 0 0 0 0 0 0 12 0 0 -0.0393 -6.5473 -0.0771 C 0 0 0 0 0 0 0 0 0 13 0 0 -2.0002 -5.1660 0.0634 C 0 0 0 0 0 0 0 0 0 14 0 0 3.2293 2.4274 -0.2343 C 0 0 0 0 0 0 0 0 0 15 0 0 0.7344 2.5234 -0.2122 C 0 0 0 0 0 0 0 0 0 16 0 0 3.2560 3.8806 0.2839 C 0 0 0 0 0 0 0 0 0 17 0 0 0.8264 3.9633 0.3362 C 0 0 0 0 0 0 0 0 0 18 0 0 1.9593 1.7390 0.2858 C 0 0 0 0 0 0 0 0 0 19 0 0 1.0135 8.1855 0.3237 N 0 0 0 0 0 0 0 0 0 20 0 0 -2.2241 -7.5739 -0.0143 C 0 0 0 0 0 0 0 0 0 21 0 0 2.6424 -4.9151 -0.2763 C 0 0 0 0 0 0 0 0 0 22 0 0 -1.7365 -2.0612 0.3226 C 0 0 0 0 0 0 0 0 0 23 0 0 -2.8103 -6.3842 0.0551 C 0 0 0 0 0 0 0 0 0 24 0 0 -0.7737 -7.6582 -0.0830 C 0 0 0 0 0 0 0 0 0 25 0 0 -3.1805 -9.0129 -0.0234 Cl 0 0 0 0 0 0 0 0 0 26 0 0 -0.0302 9.0710 -0.1048 C 0 0 0 0 0 0 0 0 0 27 0 0 2 1 1 0 3 4 2 0 4 1 1 0 5 2 2 0 6 18 1 0 7 1 1 0 8 3 1 0 9 11 1 0 10 8 1 0 11 6 1 0 12 9 2 0 13 7 1 0 14 7 2 0 15 19 1 0 16 19 1 0 17 15 1 0 18 16 1 0 19 10 1 0 20 9 1 0 21 24 2 0 22 2 1 0 23 4 1 0 24 14 1 0 25 13 2 0 26 21 1 0 27 20 1 0 5 3 1 0 21 25 1 0 17 6 1 0 M END > Molecule > OSM-S-88 > Z401944072 > 14700 > 4.832682665 $$$$ Molecule SciTegic12121219053D 26 28 0 0 0 0 999 V2000 -0.6876 -5.2808 0.0233 N 0 0 0 0 0 0 0 0 0 1 0 0 1.5732 -5.5834 -0.1263 C 0 0 0 0 0 0 0 0 0 2 0 0 4.1184 -5.4060 0.0407 N 0 0 0 0 0 0 0 0 0 3 0 0 0.0136 -4.0268 0.3489 C 0 0 0 0 0 0 0 0 0 4 0 0 0.4089 -6.2182 -0.2878 C 0 0 0 0 0 0 0 0 0 5 0 0 1.3277 -4.2101 0.2905 C 0 0 0 0 0 0 0 0 0 6 0 0 5.4344 -6.0482 -0.2112 C 0 0 0 0 0 0 0 0 0 7 0 0 2.9497 -6.2408 -0.3838 C 0 0 0 0 0 0 0 0 0 8 0 0 -2.2278 -5.4760 -0.0039 C 0 0 0 0 0 0 0 0 0 9 0 0 5.7458 -7.4105 0.4812 C 0 0 0 0 0 0 0 0 0 10 0 0 6.4496 -4.8914 0.0886 C 0 0 0 0 0 0 0 0 0 11 0 0 4.3484 -4.1913 -0.8121 C 0 0 0 0 0 0 0 0 0 12 0 0 -2.9190 -6.6357 0.1402 C 0 0 0 0 0 0 0 0 0 13 0 0 5.5437 -3.6665 -0.0499 C 0 0 0 0 0 0 0 0 0 14 0 0 4.8651 -7.9317 1.1737 O 0 0 0 0 0 0 0 0 0 15 0 0 6.9177 -8.0885 0.3726 N 0 0 0 0 0 0 0 0 0 16 0 0 -0.5585 -2.6802 0.7543 C 0 0 0 0 0 0 0 0 0 17 0 0 6.2054 -2.4824 -0.6116 N 0 0 0 0 0 0 0 0 0 18 0 0 -2.2256 -8.1821 0.4363 Cl 0 0 0 0 0 0 0 0 0 19 0 0 0.3761 -7.6315 -0.7756 C 0 0 0 0 0 0 0 0 0 20 0 0 -3.0622 -4.2509 -0.1842 C 0 0 0 0 0 0 0 0 0 21 0 0 -4.3958 -6.6340 0.0994 C 0 0 0 0 0 0 0 0 0 22 0 0 8.0790 -7.6898 -0.4043 C 0 0 0 0 0 0 0 0 0 23 0 0 9.3466 -8.3141 0.2163 C 0 0 0 0 0 0 0 0 0 24 0 0 -4.3911 -4.2731 -0.2063 C 0 0 0 0 0 0 0 0 0 25 0 0 -5.0891 -5.5150 -0.0625 C 0 0 0 0 0 0 0 0 0 26 0 0 2 5 2 0 3 8 1 0 4 1 1 0 5 1 1 0 6 4 2 0 7 3 1 0 8 2 1 0 9 1 1 0 7 10 1 0 11 7 1 0 12 3 1 0 13 9 2 0 14 12 1 0 15 10 2 0 16 10 1 0 17 4 1 0 14 18 1 0 19 13 1 0 20 5 1 0 21 9 1 0 22 13 1 0 23 16 1 0 24 23 1 0 25 21 2 0 26 25 1 0 6 2 1 0 22 26 2 0 11 14 1 0 M END > Molecule > OSM-S-89 > 70163819 > 24700 > 4.6073 $$$$ Molecule SciTegic12121219053D 25 27 0 0 0 0 999 V2000 4.2953 1.7301 -0.0169 C 0 0 0 0 0 0 0 0 0 1 0 0 5.2019 -0.3481 -0.1249 N 0 0 0 0 0 0 0 0 0 2 0 0 6.2458 0.6039 0.2084 C 0 0 0 0 0 0 0 0 0 3 0 0 4.0009 0.4587 -0.3094 C 0 0 0 0 0 0 0 0 0 4 0 0 5.7230 1.8270 0.2999 C 0 0 0 0 0 0 0 0 0 5 0 0 3.3989 3.0139 -0.0368 C 0 0 0 0 0 0 0 0 0 6 0 0 1.9191 2.8461 -0.1412 N 0 0 0 0 0 0 0 0 0 7 0 0 -2.3253 3.0588 0.1010 C 0 0 0 0 0 0 0 0 0 8 0 0 5.3237 -1.8496 -0.1475 C 0 0 0 0 0 0 0 0 0 9 0 0 -0.8824 3.3045 0.4355 C 0 0 0 0 0 0 0 0 0 10 0 0 -2.8635 1.9940 0.4253 O 0 0 0 0 0 0 0 0 0 11 0 0 6.6236 -2.5515 -0.0793 C 0 0 0 0 0 0 0 0 0 12 0 0 4.2238 -2.6236 -0.1746 C 0 0 0 0 0 0 0 0 0 13 0 0 -0.1873 3.9804 -0.7490 C 0 0 0 0 0 0 0 0 0 14 0 0 -0.1880 2.0044 0.8378 C 0 0 0 0 0 0 0 0 0 15 0 0 1.3083 4.1687 -0.4300 C 0 0 0 0 0 0 0 0 0 16 0 0 1.3023 2.3097 1.1208 C 0 0 0 0 0 0 0 0 0 17 0 0 -3.0379 4.0029 -0.6307 O 0 0 0 0 0 0 0 0 0 18 0 0 7.7151 0.3513 0.4654 C 0 0 0 0 0 0 0 0 0 19 0 0 2.6411 -0.0480 -0.7933 C 0 0 0 0 0 0 0 0 0 20 0 0 6.6984 -3.8803 -0.0444 C 0 0 0 0 0 0 0 0 0 21 0 0 4.3022 -4.0755 -0.1374 C 0 0 0 0 0 0 0 0 0 22 0 0 5.4793 -4.6822 -0.0702 C 0 0 0 0 0 0 0 0 0 23 0 0 5.5597 -6.1862 -0.0128 C 0 0 0 0 0 0 0 0 0 24 0 0 4.1402 -6.7976 0.0022 C 0 0 0 0 0 0 0 0 0 25 0 0 2 4 1 0 3 5 2 0 4 1 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 10 1 0 9 2 1 0 10 15 1 0 11 8 2 0 12 9 1 0 13 9 2 0 14 16 1 0 15 17 1 0 16 7 1 0 17 7 1 0 18 8 1 0 19 3 1 0 20 4 1 0 21 12 2 0 22 13 1 0 23 22 2 0 24 23 1 0 25 24 1 0 2 3 1 0 14 10 1 0 21 23 1 0 M END > Molecule > OSM-S-90 > C799-0833 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 23 24 0 0 0 0 999 V2000 5.3198 -5.6173 0.0009 C 0 0 0 0 0 0 0 0 0 1 0 0 6.5260 -6.1967 0.0009 C 0 0 0 0 0 0 0 0 0 2 0 0 7.5307 -5.1404 0.0009 N 0 0 0 0 0 0 0 0 0 3 0 0 5.4646 -4.1694 0.0010 C 0 0 0 0 0 0 0 0 0 4 0 0 6.7682 -3.8969 0.0010 C 0 0 0 0 0 0 0 0 0 5 0 0 4.0009 -6.2977 0.0007 C 0 0 0 0 0 0 0 0 0 6 0 0 0.4443 -5.6259 -0.0005 C 0 0 0 0 0 0 0 0 0 7 0 0 9.0317 -5.2979 0.0002 C 0 0 0 0 0 0 0 0 0 8 0 0 2.8409 -5.5344 0.0003 O 0 0 0 0 0 0 0 0 0 9 0 0 -0.7915 -6.2861 -0.0005 N 0 0 0 0 0 0 0 0 0 10 0 0 1.7177 -6.4156 0.0000 C 0 0 0 0 0 0 0 0 0 11 0 0 3.9039 -7.5300 0.0007 O 0 0 0 0 0 0 0 0 0 12 0 0 0.4851 -4.3906 -0.0008 O 0 0 0 0 0 0 0 0 0 13 0 0 9.9403 -4.1275 -0.0003 C 0 0 0 0 0 0 0 0 0 14 0 0 9.6055 -6.5049 -0.0001 C 0 0 0 0 0 0 0 0 0 15 0 0 6.7385 -7.7062 0.0008 C 0 0 0 0 0 0 0 0 0 16 0 0 11.8498 -5.6051 -0.0015 C 0 0 0 0 0 0 0 0 0 17 0 0 7.2746 -2.4704 0.0012 C 0 0 0 0 0 0 0 0 0 18 0 0 11.0582 -6.6709 -0.0010 C 0 0 0 0 0 0 0 0 0 19 0 0 11.2639 -4.2745 -0.0011 C 0 0 0 0 0 0 0 0 0 20 0 0 13.1817 -5.7562 -0.0024 F 0 0 0 0 0 0 0 0 0 21 0 0 -2.0071 -5.5261 -0.0009 C 0 0 0 0 0 0 0 0 0 22 0 0 -0.8465 -7.7235 -0.0001 C 0 0 0 0 0 0 0 0 0 23 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 1 1 0 7 11 1 0 8 3 1 0 9 6 1 0 10 7 1 0 11 9 1 0 12 6 2 0 13 7 2 0 14 8 1 0 15 8 2 0 16 2 1 0 17 19 2 0 18 5 1 0 19 15 1 0 20 14 2 0 21 17 1 0 22 10 1 0 23 10 1 0 3 5 1 0 17 20 1 0 M END > Molecule > OSM-S-91 > Z18963831 > 11300 > 4.946921557 $$$$ Molecule SciTegic12121219053D 19 20 0 0 0 0 999 V2000 25.2018 -44.9054 -0.0001 C 0 0 0 0 0 0 0 0 0 1 0 0 23.8820 -44.9740 -0.0002 C 0 0 0 0 0 0 0 0 0 2 0 0 23.6197 -46.3377 0.0001 N 0 0 0 0 0 0 0 0 0 3 0 0 24.7631 -47.0574 0.0003 N 0 0 0 0 0 0 0 0 0 4 0 0 25.7531 -46.2495 0.0002 C 0 0 0 0 0 0 0 0 0 5 0 0 22.3420 -46.8939 0.0001 C 0 0 0 0 0 0 0 0 0 6 0 0 21.2697 -46.1035 -0.0001 C 0 0 0 0 0 0 0 0 0 7 0 0 19.9280 -46.6900 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0 19.7804 -48.0139 0.0003 C 0 0 0 0 0 0 0 0 0 9 0 0 20.9600 -48.8830 0.0006 C 0 0 0 0 0 0 0 0 0 10 0 0 22.1801 -48.3491 0.0005 C 0 0 0 0 0 0 0 0 0 11 0 0 18.5520 -48.5513 0.0004 F 0 0 0 0 0 0 0 0 0 12 0 0 25.9815 -43.6717 -0.0002 C 0 0 0 0 0 0 0 0 0 13 0 0 25.4042 -42.5785 -0.0004 O 0 0 0 0 0 0 0 0 0 14 0 0 27.3720 -43.7280 -0.0001 O 0 0 0 0 0 0 0 0 0 15 0 0 27.9045 -42.4013 -0.0002 C 0 0 0 0 0 0 0 0 0 16 0 0 29.4026 -42.4641 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0 30.1508 -41.2850 0.0001 N 0 0 0 0 0 0 0 0 0 18 0 0 29.9746 -43.5599 -0.0001 O 0 0 0 0 0 0 0 0 0 19 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 13 1 1 0 M END > Molecule > OSM-S-92 > PMY 66-1 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 19 20 0 0 0 0 999 V2000 40.7006 -43.9233 0.0001 C 0 0 0 0 0 0 0 0 0 1 0 0 39.3753 -44.1540 0.0002 C 0 0 0 0 0 0 0 0 0 2 0 0 39.1527 -45.6022 0.0004 N 0 0 0 0 0 0 0 0 0 3 0 0 40.4794 -46.1860 0.0006 C 0 0 0 0 0 0 0 0 0 4 0 0 41.3918 -45.2216 0.0004 C 0 0 0 0 0 0 0 0 0 5 0 0 37.8300 -46.3376 0.0003 C 0 0 0 0 0 0 0 0 0 6 0 0 36.6636 -45.6840 -0.0003 C 0 0 0 0 0 0 0 0 0 7 0 0 35.3813 -46.3913 -0.0005 C 0 0 0 0 0 0 0 0 0 8 0 0 35.3519 -47.7191 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 36.5980 -48.4645 0.0007 C 0 0 0 0 0 0 0 0 0 10 0 0 37.7619 -47.8184 0.0009 C 0 0 0 0 0 0 0 0 0 11 0 0 34.1787 -48.3677 -0.0002 F 0 0 0 0 0 0 0 0 0 12 0 0 41.3726 -42.5227 -0.0002 C 0 0 0 0 0 0 0 0 0 13 0 0 40.6566 -41.5158 -0.0004 O 0 0 0 0 0 0 0 0 0 14 0 0 38.3206 -43.0524 -0.0001 C 0 0 0 0 0 0 0 0 0 15 0 0 40.8830 -47.6450 0.0009 C 0 0 0 0 0 0 0 0 0 16 0 0 42.8016 -42.2581 -0.0004 N 0 0 0 0 0 0 0 0 0 17 0 0 43.8328 -43.2670 -0.0003 C 0 0 0 0 0 0 0 0 0 18 0 0 43.2198 -40.8864 -0.0008 C 0 0 0 0 0 0 0 0 0 19 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 13 14 2 0 2 15 1 0 4 16 1 0 13 17 1 0 17 18 1 0 17 19 1 0 13 1 1 0 M END > Molecule > OSM-S-93 > AEW 16-1 > >100000 > 4 $$$$ Molecule SciTegic12121219053D 29 32 0 0 0 0 999 V2000 65.9044 -45.0247 0.0495 C 0 0 0 0 0 0 0 0 0 1 0 0 64.9263 -45.9060 0.0239 C 0 0 0 0 0 0 0 0 0 2 0 0 63.6612 -45.2053 0.0416 N 0 0 0 0 0 0 0 0 0 3 0 0 64.0199 -43.7842 0.0837 C 0 0 0 0 0 0 0 0 0 4 0 0 65.3496 -43.6837 0.0768 C 0 0 0 0 0 0 0 0 0 5 0 0 62.3017 -45.8235 0.0249 C 0 0 0 0 0 0 0 0 0 6 0 0 62.1574 -47.1491 -0.0249 C 0 0 0 0 0 0 0 0 0 7 0 0 60.8553 -47.7889 -0.0421 C 0 0 0 0 0 0 0 0 0 8 0 0 59.7571 -47.0474 -0.0076 C 0 0 0 0 0 0 0 0 0 9 0 0 59.8680 -45.5932 0.0468 C 0 0 0 0 0 0 0 0 0 10 0 0 61.0680 -45.0126 0.0619 C 0 0 0 0 0 0 0 0 0 11 0 0 58.5553 -47.6361 -0.0229 F 0 0 0 0 0 0 0 0 0 12 0 0 66.1480 -42.3250 0.1350 C 0 0 0 0 0 0 0 0 0 13 0 0 65.2324 -47.3942 -0.0122 C 0 0 0 0 0 0 0 0 0 14 0 0 63.1075 -42.5758 0.1282 C 0 0 0 0 0 0 0 0 0 15 0 0 67.6359 -42.2019 -0.3227 N 0 0 0 0 0 0 0 0 0 16 0 0 68.5705 -43.2826 0.1106 C 0 0 0 0 0 0 0 0 0 17 0 0 68.7241 -44.2931 -1.0457 C 0 0 0 0 0 0 0 0 0 18 0 0 69.5236 -45.4846 -0.5471 C 0 0 0 0 0 0 0 0 0 19 0 0 70.8670 -45.0705 -0.1907 N 0 0 0 0 0 0 0 0 0 20 0 0 70.8225 -44.0287 0.8978 C 0 0 0 0 0 0 0 0 0 21 0 0 69.9901 -42.7890 0.4371 C 0 0 0 0 0 0 0 0 0 22 0 0 71.5695 -46.2985 0.2392 C 0 0 0 0 0 0 0 0 0 23 0 0 73.0653 -46.2036 0.1407 C 0 0 0 0 0 0 0 0 0 24 0 0 73.7969 -47.2684 0.4631 C 0 0 0 0 0 0 0 0 0 25 0 0 75.2502 -47.2321 0.3149 C 0 0 0 0 0 0 0 0 0 26 0 0 75.8444 -46.1375 -0.1564 C 0 0 0 0 0 0 0 0 0 27 0 0 75.0440 -44.9681 -0.5213 C 0 0 0 0 0 0 0 0 0 28 0 0 73.7219 -44.9994 -0.3826 C 0 0 0 0 0 0 0 0 0 29 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 5 13 1 0 2 14 1 0 4 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 20 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > Molecule > OSM-S-95 > AEW 9-2 > 4800 > 5.31876 $$$$