lw057 3D Schrodinger Suite 2020-1. 30 31 0 0 1 0 999 V2000 -2.2158 -1.1851 -0.4313 O 0 0 0 0 0 0 -2.8198 -0.1342 -0.7438 C 0 0 0 0 0 0 -3.9689 -0.1362 -1.2433 O 0 5 0 0 0 0 -2.1581 1.2056 -0.4965 C 0 0 0 0 0 0 -2.9465 2.3668 -0.6188 C 0 0 0 0 0 0 -2.4240 3.6359 -0.3921 C 0 0 0 0 0 0 -1.0936 3.7795 -0.0271 C 0 0 0 0 0 0 -0.2851 2.6551 0.0925 C 0 0 0 0 0 0 -0.7818 1.3662 -0.1614 C 0 0 0 0 0 0 0.0859 0.2605 -0.0317 N 0 0 0 0 0 0 1.4794 0.0995 -0.1224 C 0 0 0 0 0 0 2.0276 -1.0845 0.3758 C 0 0 0 0 0 0 3.3999 -1.3135 0.3058 C 0 0 0 0 0 0 4.2351 -0.3624 -0.2764 C 0 0 0 0 0 0 3.7128 0.8198 -0.8046 C 0 0 0 0 0 0 4.6203 1.6930 -1.3767 O 0 0 0 0 0 0 4.1866 2.9402 -1.9189 C 0 0 0 0 0 0 5.2692 3.5756 -2.3637 F 0 0 0 0 0 0 3.3662 2.7685 -2.9571 F 0 0 0 0 0 0 3.6209 3.7141 -0.9903 F 0 0 0 0 0 0 2.3260 1.0380 -0.7293 C 0 0 0 0 0 0 -3.9926 2.3031 -0.8834 H 0 0 0 0 0 0 -3.0566 4.5062 -0.4866 H 0 0 0 0 0 0 -0.6891 4.7611 0.1707 H 0 0 0 0 0 0 0.7338 2.8075 0.4136 H 0 0 0 0 0 0 -0.4048 -0.5938 0.1954 H 0 0 0 0 0 0 1.3916 -1.8320 0.8286 H 0 0 0 0 0 0 3.8156 -2.2282 0.7015 H 0 0 0 0 0 0 5.2980 -0.5498 -0.3256 H 0 0 0 0 0 0 1.8996 1.9239 -1.1690 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 30 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw070 3D Schrodinger Suite 2020-1. 32 34 0 0 1 0 999 V2000 -4.3361 -3.8187 1.4499 F 0 0 0 0 0 0 -3.5501 -3.1350 0.6202 C 0 0 0 0 0 0 -3.1142 -1.9643 1.3079 O 0 0 0 0 0 0 -2.2814 -1.1374 0.5951 C 0 0 0 0 0 0 -0.8964 -1.3107 0.6626 C 0 0 0 0 0 0 -0.0359 -0.4610 -0.0466 C 0 0 0 0 0 0 1.3625 -0.5962 -0.0393 N 0 0 0 0 0 0 2.2681 -1.2699 0.8040 C 0 0 0 0 0 0 3.5569 -1.6063 0.3273 C 0 0 0 0 0 0 4.0516 -1.2826 -1.0594 C 0 0 0 0 0 0 4.6565 -2.1648 -1.8252 N 0 0 0 0 0 0 4.9577 -1.4928 -2.9862 N 0 0 0 0 0 0 4.5106 -0.2051 -2.8500 N 0 0 0 0 0 0 3.9369 -0.0917 -1.6060 N 0 5 0 0 0 0 4.4403 -2.2881 1.1791 C 0 0 0 0 0 0 4.0753 -2.6121 2.4830 C 0 0 0 0 0 0 2.8204 -2.2510 2.9604 C 0 0 0 0 0 0 1.9268 -1.5807 2.1291 C 0 0 0 0 0 0 -0.5859 0.5469 -0.8445 C 0 0 0 0 0 0 -1.9672 0.7308 -0.9053 C 0 0 0 0 0 0 -2.8139 -0.1049 -0.1794 C 0 0 0 0 0 0 -2.5255 -3.9235 0.2889 F 0 0 0 0 0 0 -4.2686 -2.8321 -0.4628 F 0 0 0 0 0 0 -0.5118 -2.1320 1.2465 H 0 0 0 0 0 0 1.8247 -0.0615 -0.7614 H 0 0 0 0 0 0 5.4267 -2.5627 0.8336 H 0 0 0 0 0 0 4.7704 -3.1316 3.1258 H 0 0 0 0 0 0 2.5412 -2.4836 3.9774 H 0 0 0 0 0 0 0.9763 -1.2852 2.5450 H 0 0 0 0 0 0 0.0570 1.2020 -1.4153 H 0 0 0 0 0 0 -2.3805 1.5205 -1.5152 H 0 0 0 0 0 0 -3.8833 0.0405 -0.2269 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 19 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M CHG 1 14 -1 M END > agonist $$$$ lw071 3D Schrodinger Suite 2020-1. 33 35 0 0 1 0 999 V2000 -2.7628 -2.4310 2.2992 F 0 0 0 0 0 0 -3.6090 -2.3243 0.9222 S 0 0 0 0 0 0 -2.4358 -1.1256 0.2383 C 0 0 0 0 0 0 -1.0542 -1.3359 0.3537 C 0 0 0 0 0 0 -0.1383 -0.4129 -0.1694 C 0 0 0 0 0 0 1.2544 -0.5819 -0.0957 N 0 0 0 0 0 0 2.0924 -1.3902 0.6977 C 0 0 0 0 0 0 3.4012 -1.6939 0.2549 C 0 0 0 0 0 0 3.9842 -1.1990 -1.0439 C 0 0 0 0 0 0 4.6151 -1.9867 -1.8879 N 0 0 0 0 0 0 4.9957 -1.1735 -2.9291 N 0 0 0 0 0 0 4.5663 0.0961 -2.6444 N 0 0 0 0 0 0 3.9249 0.0574 -1.4293 N 0 5 0 0 0 0 4.2169 -2.5100 1.0542 C 0 0 0 0 0 0 3.7657 -2.9994 2.2770 C 0 0 0 0 0 0 2.4907 -2.6733 2.7254 C 0 0 0 0 0 0 1.6634 -1.8703 1.9445 C 0 0 0 0 0 0 -0.6202 0.7117 -0.8438 C 0 0 0 0 0 0 -1.9908 0.9335 -0.9634 C 0 0 0 0 0 0 -2.8947 0.0227 -0.4206 C 0 0 0 0 0 0 -4.4978 -1.1414 1.5813 F 0 0 0 0 0 0 -4.5114 -2.2749 -0.4219 F 0 0 0 0 0 0 -4.6571 -3.3940 1.5341 F 0 0 0 0 0 0 -2.7764 -3.5637 0.2945 F 0 0 0 0 0 0 -0.7035 -2.2391 0.8279 H 0 0 0 0 0 0 1.7720 0.0375 -0.7039 H 0 0 0 0 0 0 5.2171 -2.7624 0.7320 H 0 0 0 0 0 0 4.4095 -3.6214 2.8812 H 0 0 0 0 0 0 2.1450 -3.0363 3.6820 H 0 0 0 0 0 0 0.6943 -1.6094 2.3404 H 0 0 0 0 0 0 0.0680 1.4265 -1.2728 H 0 0 0 0 0 0 -2.3525 1.8111 -1.4787 H 0 0 0 0 0 0 -3.9536 0.2099 -0.5235 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 13 -1 M END > agonist $$$$ lw072 3D Schrodinger Suite 2020-1. 28 30 0 0 1 0 999 V2000 -0.4505 -5.5925 0.2485 Cl 0 0 0 0 0 0 -1.0481 -3.9753 0.1661 C 0 0 0 0 0 0 -0.1696 -2.9189 -0.0817 C 0 0 0 0 0 0 -0.6442 -1.6012 -0.1483 C 0 0 0 0 0 0 0.1807 -0.4939 -0.4074 N 0 0 0 0 0 0 1.5715 -0.2784 -0.3386 C 0 0 0 0 0 0 2.1544 0.7908 -1.0592 C 0 0 0 0 0 0 1.3738 1.7495 -1.9232 C 0 0 0 0 0 0 1.7559 2.0909 -3.1351 N 0 0 0 0 0 0 0.8013 2.9728 -3.5834 N 0 0 0 0 0 0 -0.1265 3.1241 -2.5869 N 0 0 0 0 0 0 0.2633 2.3356 -1.5305 N 0 5 0 0 0 0 3.5429 0.9841 -0.9827 C 0 0 0 0 0 0 4.3420 0.1585 -0.1966 C 0 0 0 0 0 0 3.7630 -0.8721 0.5349 C 0 0 0 0 0 0 2.3885 -1.0846 0.4685 C 0 0 0 0 0 0 -2.0147 -1.3669 0.0016 C 0 0 0 0 0 0 -2.8932 -2.4213 0.2515 C 0 0 0 0 0 0 -2.4094 -3.7254 0.3394 C 0 0 0 0 0 0 0.8718 -3.1446 -0.2495 H 0 0 0 0 0 0 -0.3316 0.3451 -0.6418 H 0 0 0 0 0 0 4.0116 1.7898 -1.5295 H 0 0 0 0 0 0 5.4075 0.3270 -0.1456 H 0 0 0 0 0 0 4.3778 -1.5021 1.1608 H 0 0 0 0 0 0 1.9708 -1.8701 1.0783 H 0 0 0 0 0 0 -2.4060 -0.3616 -0.0658 H 0 0 0 0 0 0 -3.9483 -2.2269 0.3761 H 0 0 0 0 0 0 -3.0921 -4.5401 0.5314 H 0 0 0 0 0 0 1 2 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M CHG 1 12 -1 M END > agonist $$$$ lw076 3D Schrodinger Suite 2020-1. 29 30 0 0 1 0 999 V2000 1.3684 -2.2017 1.1813 O 0 0 0 0 0 0 0.1451 -2.3715 0.9771 C 0 0 0 0 0 0 -0.4452 -3.4420 1.2514 O 0 5 0 0 0 0 -0.6757 -1.2404 0.3934 C 0 0 0 0 0 0 -2.0792 -1.3632 0.4083 C 0 0 0 0 0 0 -2.9086 -0.3645 -0.0916 C 0 0 0 0 0 0 -2.3549 0.7942 -0.6163 C 0 0 0 0 0 0 -0.9734 0.9431 -0.6555 C 0 0 0 0 0 0 -0.1153 -0.0641 -0.1846 C 0 0 0 0 0 0 1.2797 0.1377 -0.2542 N 0 0 0 0 0 0 2.1114 0.9199 -1.0740 C 0 0 0 0 0 0 3.4282 1.1172 -0.6577 C 0 0 0 0 0 0 4.3088 1.8702 -1.4298 C 0 0 0 0 0 0 3.8906 2.4259 -2.6388 C 0 0 0 0 0 0 5.0374 3.3519 -3.5473 Cl 0 0 0 0 0 0 2.5743 2.2196 -3.0916 C 0 0 0 0 0 0 2.0915 2.8001 -4.4264 C 0 0 0 0 0 0 0.8172 2.5033 -4.6894 F 0 0 0 0 0 0 2.2043 4.1286 -4.4101 F 0 0 0 0 0 0 2.8359 2.3211 -5.4237 F 0 0 0 0 0 0 1.7000 1.4593 -2.3000 C 0 0 0 0 0 0 -2.5562 -2.2401 0.8228 H 0 0 0 0 0 0 -3.9813 -0.4853 -0.0589 H 0 0 0 0 0 0 -2.9957 1.5809 -0.9865 H 0 0 0 0 0 0 -0.5839 1.8739 -1.0376 H 0 0 0 0 0 0 1.7827 -0.3801 0.4540 H 0 0 0 0 0 0 3.7754 0.6937 0.2742 H 0 0 0 0 0 0 5.3217 2.0200 -1.0860 H 0 0 0 0 0 0 0.7026 1.2632 -2.6606 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 29 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw077 3D Schrodinger Suite 2020-1. 33 34 0 0 1 0 999 V2000 -2.0619 -1.1060 0.2585 O 0 0 0 0 0 0 -2.6864 -0.0978 0.6599 C 0 0 0 0 0 0 -3.8246 -0.1693 1.1789 O 0 5 0 0 0 0 -2.0655 1.2748 0.5020 C 0 0 0 0 0 0 -2.8754 2.4012 0.7486 C 0 0 0 0 0 0 -2.3916 3.6980 0.6099 C 0 0 0 0 0 0 -1.0799 3.9060 0.2093 C 0 0 0 0 0 0 -0.2510 2.8168 -0.0330 C 0 0 0 0 0 0 -0.7071 1.4987 0.1315 C 0 0 0 0 0 0 0.1801 0.4306 -0.1219 N 0 0 0 0 0 0 1.5797 0.3002 -0.1087 C 0 0 0 0 0 0 2.1302 -0.8272 -0.7227 C 0 0 0 0 0 0 3.5187 -1.0372 -0.7417 C 0 0 0 0 0 0 4.1390 -2.1198 -1.3354 O 0 0 0 0 0 0 3.3421 -3.1097 -1.9769 C 0 0 0 0 0 0 4.3472 -0.1006 -0.1219 C 0 0 0 0 0 0 3.8177 1.0236 0.5207 C 0 0 0 0 0 0 4.7427 2.0262 1.2102 C 0 0 0 0 0 0 4.1962 3.2425 1.2678 F 0 0 0 0 0 0 4.9797 1.6116 2.4545 F 0 0 0 0 0 0 5.9080 2.1302 0.5684 F 0 0 0 0 0 0 2.4312 1.2108 0.5287 C 0 0 0 0 0 0 -3.9088 2.2890 1.0450 H 0 0 0 0 0 0 -3.0399 4.5406 0.8005 H 0 0 0 0 0 0 -0.7055 4.9106 0.0793 H 0 0 0 0 0 0 0.7504 3.0221 -0.3784 H 0 0 0 0 0 0 -0.3010 -0.4164 -0.3928 H 0 0 0 0 0 0 1.4640 -1.5356 -1.1926 H 0 0 0 0 0 0 3.9907 -3.8846 -2.3855 H 0 0 0 0 0 0 2.7702 -2.6880 -2.8049 H 0 0 0 0 0 0 2.6572 -3.5887 -1.2754 H 0 0 0 0 0 0 5.4159 -0.2600 -0.1316 H 0 0 0 0 0 0 2.0240 2.0546 1.0636 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 33 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw083 3D Schrodinger Suite 2020-1. 32 34 0 0 1 0 999 V2000 -4.6661 -3.5838 1.1916 F 0 0 0 0 0 0 -3.5626 -3.1185 0.6088 C 0 0 0 0 0 0 -3.1013 -1.9832 1.3311 O 0 0 0 0 0 0 -2.2782 -1.1515 0.6154 C 0 0 0 0 0 0 -0.8924 -1.3175 0.6774 C 0 0 0 0 0 0 -0.0403 -0.4683 -0.0421 C 0 0 0 0 0 0 1.3584 -0.5978 -0.0411 N 0 0 0 0 0 0 2.2697 -1.2573 0.8071 C 0 0 0 0 0 0 3.5554 -1.6017 0.3279 C 0 0 0 0 0 0 4.0389 -1.3068 -1.0693 C 0 0 0 0 0 0 4.6435 -2.2033 -1.8188 N 0 0 0 0 0 0 4.9277 -1.5590 -2.9996 N 0 0 0 0 0 0 4.4737 -0.2711 -2.8909 N 0 0 0 0 0 0 3.9125 -0.1301 -1.6438 N 0 5 0 0 0 0 4.4448 -2.2664 1.1868 C 0 0 0 0 0 0 4.0886 -2.5661 2.4990 C 0 0 0 0 0 0 2.8360 -2.1986 2.9774 C 0 0 0 0 0 0 1.9364 -1.5449 2.1394 C 0 0 0 0 0 0 -0.5993 0.5311 -0.8443 C 0 0 0 0 0 0 -1.9819 0.7075 -0.8996 C 0 0 0 0 0 0 -2.8207 -0.1285 -0.1647 C 0 0 0 0 0 0 -2.6398 -4.0810 0.5946 F 0 0 0 0 0 0 -3.8392 -2.8871 -0.4220 H 0 0 0 0 0 0 -0.5000 -2.1329 1.2649 H 0 0 0 0 0 0 1.8150 -0.0688 -0.7712 H 0 0 0 0 0 0 5.4288 -2.5476 0.8398 H 0 0 0 0 0 0 4.7886 -3.0724 3.1470 H 0 0 0 0 0 0 2.5634 -2.4135 4.0001 H 0 0 0 0 0 0 0.9872 -1.2437 2.5544 H 0 0 0 0 0 0 0.0375 1.1853 -1.4229 H 0 0 0 0 0 0 -2.4018 1.4908 -1.5130 H 0 0 0 0 0 0 -3.8911 0.0100 -0.2088 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 19 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M CHG 1 14 -1 M END > agonist $$$$ lw084 3D Schrodinger Suite 2020-1. 31 33 0 0 1 0 999 V2000 -4.7005 -0.7500 -0.6328 Cl 0 0 0 0 0 0 -3.0089 -0.4081 -0.4945 C 0 0 0 0 0 0 -2.1446 -1.2214 0.2614 C 0 0 0 0 0 0 -2.6622 -2.4582 1.0061 C 0 0 0 0 0 0 -1.6985 -3.1068 1.6632 F 0 0 0 0 0 0 -3.5893 -2.0964 1.8939 F 0 0 0 0 0 0 -3.2105 -3.3119 0.1406 F 0 0 0 0 0 0 -0.7853 -0.8803 0.3271 C 0 0 0 0 0 0 -2.5119 0.7166 -1.1532 C 0 0 0 0 0 0 -1.1595 1.0404 -1.0776 C 0 0 0 0 0 0 -0.2794 0.2332 -0.3488 C 0 0 0 0 0 0 1.0918 0.5097 -0.2162 N 0 0 0 0 0 0 1.9903 1.3342 -0.9217 C 0 0 0 0 0 0 3.1883 1.7598 -0.3014 C 0 0 0 0 0 0 3.5881 1.3802 1.1011 C 0 0 0 0 0 0 4.0144 2.2575 1.9837 N 0 0 0 0 0 0 4.2835 1.5302 3.1189 N 0 0 0 0 0 0 4.0022 0.2170 2.8485 N 0 0 0 0 0 0 3.5614 0.1434 1.5485 N 0 5 0 0 0 0 4.0658 2.5909 -1.0152 C 0 0 0 0 0 0 3.7858 2.9766 -2.3234 C 0 0 0 0 0 0 2.6240 2.5300 -2.9430 C 0 0 0 0 0 0 1.7364 1.7116 -2.2491 C 0 0 0 0 0 0 -0.1053 -1.4905 0.9047 H 0 0 0 0 0 0 -3.1782 1.3501 -1.7205 H 0 0 0 0 0 0 -0.8211 1.9397 -1.5679 H 0 0 0 0 0 0 1.5447 -0.0280 0.5101 H 0 0 0 0 0 0 4.9819 2.9361 -0.5576 H 0 0 0 0 0 0 4.4756 3.6113 -2.8596 H 0 0 0 0 0 0 2.4141 2.8122 -3.9641 H 0 0 0 0 0 0 0.8630 1.3565 -2.7734 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 11 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M CHG 1 19 -1 M END > agonist $$$$ lw085 3D Schrodinger Suite 2020-1. 36 38 0 0 1 0 999 V2000 -2.9728 3.2841 -1.3538 C 0 0 0 0 0 0 -3.3959 2.0224 -0.8478 O 0 0 0 0 0 0 -2.4451 1.1024 -0.4490 C 0 0 0 0 0 0 -2.9183 -0.1166 0.0391 C 0 0 0 0 0 0 -2.0392 -1.1089 0.4868 C 0 0 0 0 0 0 -2.5643 -2.4379 1.0293 C 0 0 0 0 0 0 -1.7854 -3.4507 0.6448 F 0 0 0 0 0 0 -2.5732 -2.3903 2.3613 F 0 0 0 0 0 0 -3.8054 -2.6925 0.6101 F 0 0 0 0 0 0 -0.6624 -0.8693 0.4310 C 0 0 0 0 0 0 -0.1606 0.3312 -0.0755 C 0 0 0 0 0 0 1.2340 0.5009 -0.0891 N 0 0 0 0 0 0 2.0949 1.3960 -0.7546 C 0 0 0 0 0 0 3.3930 1.6349 -0.2454 C 0 0 0 0 0 0 3.9439 0.9776 0.9945 C 0 0 0 0 0 0 4.5613 1.6483 1.9432 N 0 0 0 0 0 0 4.9143 0.7082 2.8824 N 0 0 0 0 0 0 4.4844 -0.5122 2.4322 N 0 0 0 0 0 0 3.8699 -0.3165 1.2181 N 0 0 0 0 0 0 4.2301 2.5400 -0.9167 C 0 0 0 0 0 0 3.8113 3.1795 -2.0804 C 0 0 0 0 0 0 2.5475 2.9182 -2.5976 C 0 0 0 0 0 0 1.6990 2.0292 -1.9428 C 0 0 0 0 0 0 -1.0583 1.3198 -0.4971 C 0 0 0 0 0 0 -3.8474 3.8749 -1.6258 H 0 0 0 0 0 0 -2.3592 3.1715 -2.2491 H 0 0 0 0 0 0 -2.4145 3.8479 -0.6048 H 0 0 0 0 0 0 -3.9852 -0.2826 0.0793 H 0 0 0 0 0 0 0.0237 -1.6289 0.7795 H 0 0 0 0 0 0 1.7327 -0.1952 0.4477 H 0 0 0 0 0 0 5.2224 2.7449 -0.5411 H 0 0 0 0 0 0 4.4720 3.8679 -2.5867 H 0 0 0 0 0 0 2.2269 3.3990 -3.5100 H 0 0 0 0 0 0 0.7396 1.8239 -2.3916 H 0 0 0 0 0 0 -0.6791 2.2710 -0.8325 H 0 0 0 0 0 0 3.4225 -0.9208 0.5438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 24 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > agonist $$$$ lw086 3D Schrodinger Suite 2020-1. 34 36 0 0 1 0 999 V2000 0.1488 -2.0126 0.8599 C 0 0 0 0 0 0 -0.7925 -1.0322 0.1455 C 0 0 0 0 0 0 -2.1757 -1.3152 0.0378 C 0 0 0 0 0 0 -2.8045 -2.5762 0.6526 C 0 0 0 0 0 0 -4.1389 -2.5539 0.6180 F 0 0 0 0 0 0 -2.4033 -3.6532 -0.0233 F 0 0 0 0 0 0 -2.4472 -2.7067 1.9311 F 0 0 0 0 0 0 -3.0068 -0.4070 -0.6316 C 0 0 0 0 0 0 -2.4949 0.7632 -1.1771 C 0 0 0 0 0 0 -1.1395 1.0446 -1.0670 C 0 0 0 0 0 0 -0.2726 0.1524 -0.4251 C 0 0 0 0 0 0 1.0958 0.4563 -0.2841 N 0 0 0 0 0 0 1.9883 1.2951 -0.9798 C 0 0 0 0 0 0 3.1953 1.7000 -0.3632 C 0 0 0 0 0 0 3.6089 1.2854 1.0264 C 0 0 0 0 0 0 4.0649 2.1378 1.9186 N 0 0 0 0 0 0 4.3315 1.3854 3.0379 N 0 0 0 0 0 0 4.0196 0.0833 2.7485 N 0 0 0 0 0 0 3.5642 0.0415 1.4523 N 0 5 0 0 0 0 4.0692 2.5415 -1.0692 C 0 0 0 0 0 0 3.7749 2.9596 -2.3643 C 0 0 0 0 0 0 2.6020 2.5359 -2.9792 C 0 0 0 0 0 0 1.7188 1.7054 -2.2942 C 0 0 0 0 0 0 -0.1642 -3.0483 0.7436 H 0 0 0 0 0 0 0.2021 -1.7827 1.9243 H 0 0 0 0 0 0 1.1594 -1.9878 0.4519 H 0 0 0 0 0 0 -4.0663 -0.5935 -0.7295 H 0 0 0 0 0 0 -3.1527 1.4603 -1.6750 H 0 0 0 0 0 0 -0.7822 1.9821 -1.4646 H 0 0 0 0 0 0 1.5390 -0.0367 0.4788 H 0 0 0 0 0 0 4.9937 2.8692 -0.6159 H 0 0 0 0 0 0 4.4624 3.6023 -2.8940 H 0 0 0 0 0 0 2.3797 2.8449 -3.9899 H 0 0 0 0 0 0 0.8336 1.3704 -2.8123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M CHG 1 19 -1 M END > agonist $$$$ lw101 3D Schrodinger Suite 2020-1. 42 44 0 0 1 0 999 V2000 -2.0515 -1.0621 -1.1506 O 0 0 0 0 0 0 -2.6841 0.0110 -1.2745 C 0 0 0 0 0 0 -3.8061 0.0730 -1.8285 O 0 5 0 0 0 0 -2.0926 1.2942 -0.7272 C 0 0 0 0 0 0 -2.8941 2.4531 -0.7399 C 0 0 0 0 0 0 -2.4350 3.6692 -0.2442 C 0 0 0 0 0 0 -1.1578 3.7595 0.2897 C 0 0 0 0 0 0 -0.3376 2.6375 0.3099 C 0 0 0 0 0 0 -0.7685 1.4066 -0.2110 C 0 0 0 0 0 0 0.1105 0.3036 -0.1652 N 0 0 0 0 0 0 1.5099 0.1855 -0.1238 C 0 0 0 0 0 0 2.0491 -1.0341 0.2741 C 0 0 0 0 0 0 3.4277 -1.2145 0.3198 C 0 0 0 0 0 0 4.3133 -0.1901 -0.0539 C 0 0 0 0 0 0 5.6866 -0.3834 0.0835 N 0 0 0 0 0 0 6.2915 -1.7161 -0.0813 C 0 0 0 0 0 0 7.8231 -1.6414 -0.2604 C 0 0 0 0 0 0 8.4183 -0.9600 0.8376 O 0 0 0 0 0 0 7.8835 0.3424 1.0428 C 0 0 0 0 0 0 6.3507 0.2777 1.2184 C 0 0 0 0 0 0 3.7712 1.0488 -0.4793 C 0 0 0 0 0 0 4.6331 2.2197 -0.9903 C 0 0 0 0 0 0 4.0034 2.9064 -1.9464 F 0 0 0 0 0 0 4.8632 3.0534 0.0237 F 0 0 0 0 0 0 5.8084 1.8393 -1.4932 F 0 0 0 0 0 0 2.3774 1.2091 -0.5157 C 0 0 0 0 0 0 -3.9013 2.4290 -1.1320 H 0 0 0 0 0 0 -3.0762 4.5382 -0.2643 H 0 0 0 0 0 0 -0.8036 4.6966 0.6933 H 0 0 0 0 0 0 0.6375 2.7405 0.7611 H 0 0 0 0 0 0 -0.3690 -0.5838 -0.2381 H 0 0 0 0 0 0 1.4010 -1.8482 0.5669 H 0 0 0 0 0 0 3.7978 -2.1675 0.6672 H 0 0 0 0 0 0 6.0414 -2.3550 0.7672 H 0 0 0 0 0 0 5.8641 -2.1875 -0.9674 H 0 0 0 0 0 0 8.2472 -2.6431 -0.3315 H 0 0 0 0 0 0 8.0582 -1.1216 -1.1913 H 0 0 0 0 0 0 8.3486 0.7850 1.9238 H 0 0 0 0 0 0 8.1269 0.9815 0.1916 H 0 0 0 0 0 0 5.9793 1.2958 1.3271 H 0 0 0 0 0 0 6.0917 -0.2376 2.1449 H 0 0 0 0 0 0 1.9690 2.1391 -0.8802 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 26 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 42 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw103 3D Schrodinger Suite 2020-1. 37 39 0 0 1 0 999 V2000 -1.8956 -1.2274 -0.1735 O 0 0 0 0 0 0 -2.5627 -0.2738 -0.6342 C 0 0 0 0 0 0 -3.6765 -0.4298 -1.1859 O 0 5 0 0 0 0 -2.0266 1.1367 -0.5083 C 0 0 0 0 0 0 -2.9018 2.2053 -0.7864 C 0 0 0 0 0 0 -2.4977 3.5318 -0.6781 C 0 0 0 0 0 0 -1.2028 3.8284 -0.2785 C 0 0 0 0 0 0 -0.3106 2.7975 -0.0071 C 0 0 0 0 0 0 -0.6859 1.4506 -0.1396 C 0 0 0 0 0 0 0.2638 0.4447 0.1411 N 0 0 0 0 0 0 1.6690 0.4010 0.1289 C 0 0 0 0 0 0 2.2902 -0.6698 0.7752 C 0 0 0 0 0 0 3.6800 -0.7966 0.7999 C 0 0 0 0 0 0 4.1956 -1.8852 1.4763 O 0 0 0 0 0 0 5.6070 -2.0631 1.5169 C 0 0 0 0 0 0 6.2857 -2.6822 0.3173 C 0 0 0 0 0 0 6.1088 -3.4837 1.5878 C 0 0 0 0 0 0 4.4581 0.1727 0.1473 C 0 0 0 0 0 0 3.8582 1.2408 -0.5284 C 0 0 0 0 0 0 4.7228 2.2734 -1.2513 C 0 0 0 0 0 0 4.0810 3.4316 -1.4178 F 0 0 0 0 0 0 5.8437 2.5198 -0.5707 F 0 0 0 0 0 0 5.0511 1.7983 -2.4526 F 0 0 0 0 0 0 2.4624 1.3425 -0.5379 C 0 0 0 0 0 0 -3.9252 2.0231 -1.0828 H 0 0 0 0 0 0 -3.1947 4.3288 -0.8910 H 0 0 0 0 0 0 -0.8906 4.8568 -0.1724 H 0 0 0 0 0 0 0.6756 3.0707 0.3346 H 0 0 0 0 0 0 -0.1646 -0.4220 0.4376 H 0 0 0 0 0 0 1.6887 -1.4158 1.2756 H 0 0 0 0 0 0 6.0958 -1.2990 2.1234 H 0 0 0 0 0 0 5.6770 -2.9225 -0.5548 H 0 0 0 0 0 0 7.2784 -2.3220 0.0464 H 0 0 0 0 0 0 6.9786 -3.6931 2.2105 H 0 0 0 0 0 0 5.3768 -4.2914 1.6095 H 0 0 0 0 0 0 5.5354 0.0987 0.1473 H 0 0 0 0 0 0 2.0021 2.1426 -1.0966 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 24 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 37 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw104 3D Schrodinger Suite 2020-1. 35 37 0 0 1 0 999 V2000 1.4659 -1.9913 1.2699 O 0 0 0 0 0 0 0.2395 -2.2029 1.1374 C 0 0 0 0 0 0 -0.3153 -3.2431 1.5617 O 0 5 0 0 0 0 -0.6276 -1.1667 0.4509 C 0 0 0 0 0 0 -2.0209 -1.3780 0.4271 C 0 0 0 0 0 0 -2.8918 -0.4707 -0.1676 C 0 0 0 0 0 0 -2.3928 0.6843 -0.7513 C 0 0 0 0 0 0 -1.0233 0.9214 -0.7511 C 0 0 0 0 0 0 -0.1220 0.0071 -0.1814 C 0 0 0 0 0 0 1.2568 0.3067 -0.2064 N 0 0 0 0 0 0 2.0548 1.1324 -1.0196 C 0 0 0 0 0 0 3.3051 1.5492 -0.5474 C 0 0 0 0 0 0 3.7623 1.1277 0.6884 O 0 0 0 0 0 0 4.6014 2.0753 1.3868 C 0 0 0 0 0 0 4.1420 2.3471 -1.3293 C 0 0 0 0 0 0 5.3690 2.7402 -0.7994 N 0 0 0 0 0 0 5.7308 2.6733 0.4985 C 0 0 0 0 0 0 6.8266 3.0362 0.9204 O 0 0 0 0 0 0 3.7421 2.7373 -2.6058 C 0 0 0 0 0 0 2.5034 2.3206 -3.1100 C 0 0 0 0 0 0 2.0636 2.7449 -4.5108 C 0 0 0 0 0 0 0.7345 2.7511 -4.6311 F 0 0 0 0 0 0 2.5057 3.9695 -4.8034 F 0 0 0 0 0 0 2.5644 1.8890 -5.4010 F 0 0 0 0 0 0 1.6730 1.5174 -2.3137 C 0 0 0 0 0 0 -2.4590 -2.2551 0.8821 H 0 0 0 0 0 0 -3.9551 -0.6595 -0.1643 H 0 0 0 0 0 0 -3.0665 1.4010 -1.1974 H 0 0 0 0 0 0 -0.6792 1.8477 -1.1848 H 0 0 0 0 0 0 1.7846 -0.2072 0.4870 H 0 0 0 0 0 0 3.9840 2.9210 1.6948 H 0 0 0 0 0 0 5.0379 1.6240 2.2781 H 0 0 0 0 0 0 6.0456 3.1746 -1.4101 H 0 0 0 0 0 0 4.3937 3.3559 -3.2069 H 0 0 0 0 0 0 0.7381 1.1683 -2.7252 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 25 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 35 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw105 3D Schrodinger Suite 2020-1. 43 45 0 0 1 0 999 V2000 -2.1533 -1.0921 -0.0382 O 0 0 0 0 0 0 -2.7523 -0.1073 0.4499 C 0 0 0 0 0 0 -3.8927 -0.1920 0.9618 O 0 5 0 0 0 0 -2.0952 1.2564 0.4081 C 0 0 0 0 0 0 -2.8893 2.3841 0.6950 C 0 0 0 0 0 0 -2.3705 3.6745 0.6602 C 0 0 0 0 0 0 -1.0382 3.8744 0.3290 C 0 0 0 0 0 0 -0.2241 2.7820 0.0522 C 0 0 0 0 0 0 -0.7175 1.4685 0.1108 C 0 0 0 0 0 0 0.1556 0.3960 -0.1705 N 0 0 0 0 0 0 1.5484 0.2266 -0.0869 C 0 0 0 0 0 0 2.3831 1.0701 0.6563 C 0 0 0 0 0 0 3.7596 0.8498 0.7240 C 0 0 0 0 0 0 4.4934 1.7413 1.4825 O 0 0 0 0 0 0 5.9014 1.5616 1.6039 C 0 0 0 0 0 0 6.4616 2.6468 2.5077 C 0 0 0 0 0 0 6.7033 3.9233 1.9930 C 0 0 0 0 0 0 7.2109 4.9215 2.8209 C 0 0 0 0 0 0 7.4729 4.6400 4.1602 C 0 0 0 0 0 0 7.2312 3.3699 4.6799 C 0 0 0 0 0 0 6.7238 2.3714 3.8526 C 0 0 0 0 0 0 4.3037 -0.2470 0.0366 C 0 0 0 0 0 0 3.4850 -1.1166 -0.6923 C 0 0 0 0 0 0 4.0930 -2.3159 -1.4193 C 0 0 0 0 0 0 3.1933 -3.2786 -1.6305 F 0 0 0 0 0 0 4.5624 -1.9132 -2.5999 F 0 0 0 0 0 0 5.0997 -2.8417 -0.7188 F 0 0 0 0 0 0 2.1081 -0.8726 -0.7413 C 0 0 0 0 0 0 -3.9366 2.2781 0.9403 H 0 0 0 0 0 0 -3.0068 4.5197 0.8773 H 0 0 0 0 0 0 -0.6365 4.8758 0.2802 H 0 0 0 0 0 0 0.7967 2.9821 -0.2347 H 0 0 0 0 0 0 -0.3294 -0.4177 -0.5247 H 0 0 0 0 0 0 1.9727 1.8942 1.2190 H 0 0 0 0 0 0 6.1314 0.5789 2.0210 H 0 0 0 0 0 0 6.3851 1.6208 0.6269 H 0 0 0 0 0 0 6.4973 4.1425 0.9551 H 0 0 0 0 0 0 7.3993 5.9093 2.4269 H 0 0 0 0 0 0 7.8661 5.4145 4.8021 H 0 0 0 0 0 0 7.4354 3.1610 5.7198 H 0 0 0 0 0 0 6.5338 1.3881 4.2582 H 0 0 0 0 0 0 5.3653 -0.4403 0.0659 H 0 0 0 0 0 0 1.4662 -1.5374 -1.3026 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 22 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 43 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw113 3D Schrodinger Suite 2020-1. 34 36 0 0 1 0 999 V2000 0.2034 -1.9529 1.1156 C 0 0 0 0 0 0 -0.7203 -0.8950 0.5197 C 0 0 0 0 0 0 -2.1008 -1.1117 0.5554 C 0 0 0 0 0 0 -2.9796 -0.1698 0.0266 C 0 0 0 0 0 0 -2.4938 1.0133 -0.5370 C 0 0 0 0 0 0 -3.4606 2.0546 -1.1002 C 0 0 0 0 0 0 -2.8921 2.7841 -2.0623 F 0 0 0 0 0 0 -4.5498 1.4778 -1.6115 F 0 0 0 0 0 0 -3.8368 2.8724 -0.1174 F 0 0 0 0 0 0 -1.1116 1.2309 -0.5710 C 0 0 0 0 0 0 -0.2130 0.2798 -0.0664 C 0 0 0 0 0 0 1.1781 0.4954 -0.0821 N 0 0 0 0 0 0 2.0281 1.3170 -0.8478 C 0 0 0 0 0 0 3.3242 1.6237 -0.3715 C 0 0 0 0 0 0 3.8825 1.1131 0.9325 C 0 0 0 0 0 0 4.4923 1.8910 1.8008 N 0 0 0 0 0 0 4.8556 1.0640 2.8374 N 0 0 0 0 0 0 4.4398 -0.2035 2.5247 N 0 0 0 0 0 0 3.8227 -0.1494 1.2976 N 0 5 0 0 0 0 4.1527 2.4532 -1.1431 C 0 0 0 0 0 0 3.7272 2.9519 -2.3715 C 0 0 0 0 0 0 2.4648 2.6229 -2.8527 C 0 0 0 0 0 0 1.6244 1.8074 -2.0990 C 0 0 0 0 0 0 0.8115 -1.5193 1.9109 H 0 0 0 0 0 0 0.8864 -2.3292 0.3529 H 0 0 0 0 0 0 -0.3446 -2.8000 1.5303 H 0 0 0 0 0 0 -2.5004 -2.0134 0.9963 H 0 0 0 0 0 0 -4.0423 -0.3597 0.0684 H 0 0 0 0 0 0 -0.7444 2.1644 -0.9690 H 0 0 0 0 0 0 1.6778 -0.0560 0.6018 H 0 0 0 0 0 0 5.1440 2.7069 -0.7953 H 0 0 0 0 0 0 4.3815 3.5830 -2.9547 H 0 0 0 0 0 0 2.1392 2.9938 -3.8134 H 0 0 0 0 0 0 0.6644 1.5462 -2.5168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 11 2 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M CHG 1 19 -1 M END > agonist $$$$ lw114 3D Schrodinger Suite 2020-1. 44 47 0 0 1 0 999 V2000 -1.9303 -2.9362 -1.1380 F 0 0 0 0 0 0 -2.7859 -1.9119 -1.1642 C 0 0 0 0 0 0 -2.2040 -0.6764 -0.4507 C 0 0 0 0 0 0 -0.8102 -0.5141 -0.4715 C 0 0 0 0 0 0 -0.1810 0.5298 0.2054 C 0 0 0 0 0 0 1.2175 0.6274 0.1146 N 0 0 0 0 0 0 2.1866 1.3079 0.8778 C 0 0 0 0 0 0 3.4507 1.5998 0.3143 C 0 0 0 0 0 0 3.8536 1.2191 -1.0869 C 0 0 0 0 0 0 4.4193 2.0647 -1.9206 N 0 0 0 0 0 0 4.6353 1.3486 -3.0742 N 0 0 0 0 0 0 4.1822 0.0730 -2.8632 N 0 0 0 0 0 0 3.6896 0.0114 -1.5812 N 0 5 0 0 0 0 4.3963 2.2911 1.0876 C 0 0 0 0 0 0 4.1155 2.6686 2.3981 C 0 0 0 0 0 0 2.8835 2.3538 2.9604 C 0 0 0 0 0 0 1.9290 1.6744 2.2076 C 0 0 0 0 0 0 -0.9671 1.4539 0.8946 C 0 0 0 0 0 0 -2.3508 1.3135 0.9266 C 0 0 0 0 0 0 -2.9956 0.2505 0.2730 C 0 0 0 0 0 0 -4.3881 0.1920 0.2661 N 0 0 0 0 0 0 -5.0739 0.6080 -0.9677 C 0 0 0 0 0 0 -6.5393 0.1235 -1.0132 C 0 0 0 0 0 0 -7.2511 0.5746 0.1332 O 0 0 0 0 0 0 -6.6393 0.1904 1.3588 C 0 0 0 0 0 0 -5.1774 0.6850 1.4075 C 0 0 0 0 0 0 -3.0094 -1.6024 -2.4409 F 0 0 0 0 0 0 -3.9298 -2.3444 -0.6322 F 0 0 0 0 0 0 -0.1997 -1.2190 -1.0189 H 0 0 0 0 0 0 1.6114 0.1269 -0.6703 H 0 0 0 0 0 0 5.3654 2.5320 0.6747 H 0 0 0 0 0 0 4.8580 3.1942 2.9801 H 0 0 0 0 0 0 2.6695 2.6300 3.9822 H 0 0 0 0 0 0 0.9958 1.4190 2.6852 H 0 0 0 0 0 0 -0.5257 2.3083 1.3838 H 0 0 0 0 0 0 -2.9191 2.0651 1.4541 H 0 0 0 0 0 0 -5.0248 1.6937 -1.0668 H 0 0 0 0 0 0 -4.5565 0.2038 -1.8366 H 0 0 0 0 0 0 -7.0339 0.4966 -1.9101 H 0 0 0 0 0 0 -6.5622 -0.9671 -1.0588 H 0 0 0 0 0 0 -7.2096 0.6080 2.1889 H 0 0 0 0 0 0 -6.6629 -0.8963 1.4613 H 0 0 0 0 0 0 -4.7222 0.3245 2.3311 H 0 0 0 0 0 0 -5.1492 1.7750 1.4474 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M CHG 1 13 -1 M END > agonist $$$$ lw119 3D Schrodinger Suite 2020-1. 32 33 0 0 1 0 999 V2000 -2.0523 -1.1370 -0.4854 O 0 0 0 0 0 0 -2.6681 -0.1021 -0.8273 C 0 0 0 0 0 0 -3.7900 -0.1342 -1.3838 O 0 0 0 0 0 0 -2.0556 1.2545 -0.5479 C 0 0 0 0 0 0 -2.8656 2.3950 -0.7155 C 0 0 0 0 0 0 -2.3881 3.6775 -0.4652 C 0 0 0 0 0 0 -1.0826 3.8556 -0.0313 C 0 0 0 0 0 0 -0.2533 2.7522 0.1344 C 0 0 0 0 0 0 -0.7039 1.4507 -0.1402 C 0 0 0 0 0 0 0.1825 0.3676 0.0413 N 0 0 0 0 0 0 1.5824 0.2407 0.0225 C 0 0 0 0 0 0 2.1344 -0.9281 0.5517 C 0 0 0 0 0 0 3.5203 -1.1440 0.5571 C 0 0 0 0 0 0 4.3510 -0.1588 0.0040 C 0 0 0 0 0 0 3.8194 1.0097 -0.5515 C 0 0 0 0 0 0 2.4330 1.1972 -0.5443 C 0 0 0 0 0 0 -3.8942 2.3045 -1.0354 H 0 0 0 0 0 0 -3.0364 4.5312 -0.5956 H 0 0 0 0 0 0 -0.7143 4.8478 0.1840 H 0 0 0 0 0 0 0.7432 2.9302 0.5078 H 0 0 0 0 0 0 -0.2994 -0.4978 0.2459 H 0 0 0 0 0 0 1.4742 -1.6753 0.9700 H 0 0 0 0 0 0 5.4221 -0.3026 -0.0074 H 0 0 0 0 0 0 2.0235 2.0784 -1.0131 H 0 0 0 0 0 0 -1.2174 -0.8936 -0.0788 H 0 0 0 0 0 0 4.7450 2.0550 -1.1523 N 0 0 0 0 0 0 4.0956 -2.4386 1.1609 C 0 0 0 0 0 0 5.4713 -2.4257 1.0529 F 0 0 0 0 0 0 3.7401 -2.5239 2.4916 F 0 0 0 0 0 0 3.5915 -3.5280 0.4801 F 0 0 0 0 0 0 4.2091 3.2329 -1.7123 O 0 0 0 0 0 0 6.1395 1.8468 -1.1496 O 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 24 1 0 0 0 26 31 1 0 0 0 26 32 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 M END > agonist $$$$ lw122 3D Schrodinger Suite 2020-1. 39 41 0 0 1 0 999 V2000 -2.1184 -1.1624 0.0917 O 0 0 0 0 0 0 -2.7648 -0.1977 -0.3751 C 0 0 0 0 0 0 -3.9332 -0.3138 -0.8122 O 0 5 0 0 0 0 -2.1321 1.1782 -0.4032 C 0 0 0 0 0 0 -0.7509 1.4269 -0.1529 C 0 0 0 0 0 0 0.1496 0.3832 0.1501 N 0 0 0 0 0 0 1.5433 0.2371 0.0419 C 0 0 0 0 0 0 2.3423 1.0631 -0.7587 C 0 0 0 0 0 0 3.7252 0.8603 -0.8337 C 0 0 0 0 0 0 4.5236 1.7022 -1.6358 N 0 0 0 0 0 0 5.8209 2.1075 -1.4216 C 0 0 0 0 0 0 6.2897 2.9039 -2.3520 N 0 0 0 0 0 0 5.3033 3.0500 -3.2208 C 0 0 0 0 0 0 5.4846 3.9153 -4.4455 C 0 0 0 0 0 0 4.1913 2.3237 -2.8159 C 0 0 0 0 0 0 4.3099 -0.1865 -0.1124 C 0 0 0 0 0 0 3.5223 -1.0376 0.6708 C 0 0 0 0 0 0 4.1605 -2.1915 1.4433 C 0 0 0 0 0 0 3.3185 -3.2187 1.5711 F 0 0 0 0 0 0 5.2623 -2.6370 0.8364 F 0 0 0 0 0 0 4.4933 -1.7637 2.6608 F 0 0 0 0 0 0 2.1410 -0.8189 0.7349 C 0 0 0 0 0 0 -0.2813 2.7506 -0.1600 C 0 0 0 0 0 0 -1.1233 3.8163 -0.4560 C 0 0 0 0 0 0 -2.4605 3.5799 -0.7394 C 0 0 0 0 0 0 -2.9552 2.2801 -0.7092 C 0 0 0 0 0 0 -0.3113 -0.4238 0.5488 H 0 0 0 0 0 0 1.8938 1.8522 -1.3424 H 0 0 0 0 0 0 6.3547 1.7764 -0.5430 H 0 0 0 0 0 0 4.5927 3.9230 -5.0726 H 0 0 0 0 0 0 6.3094 3.5677 -5.0684 H 0 0 0 0 0 0 5.6957 4.9512 -4.1790 H 0 0 0 0 0 0 3.2152 2.1962 -3.2604 H 0 0 0 0 0 0 5.3767 -0.3504 -0.1685 H 0 0 0 0 0 0 1.5261 -1.4705 1.3403 H 0 0 0 0 0 0 0.7425 2.9808 0.0907 H 0 0 0 0 0 0 -0.7394 4.8258 -0.4578 H 0 0 0 0 0 0 -3.1194 4.4040 -0.9699 H 0 0 0 0 0 0 -4.0071 2.1469 -0.9195 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw128 3D Schrodinger Suite 2020-1. 36 38 0 0 1 0 999 V2000 -2.9756 3.2778 -1.3678 C 0 0 0 0 0 0 -3.3982 2.0169 -0.8594 O 0 0 0 0 0 0 -2.4473 1.1003 -0.4536 C 0 0 0 0 0 0 -2.9204 -0.1159 0.0416 C 0 0 0 0 0 0 -2.0413 -1.1045 0.4978 C 0 0 0 0 0 0 -2.5659 -2.4297 1.0498 C 0 0 0 0 0 0 -1.7911 -3.4452 0.6644 F 0 0 0 0 0 0 -2.5657 -2.3760 2.3815 F 0 0 0 0 0 0 -3.8104 -2.6840 0.6404 F 0 0 0 0 0 0 -0.6646 -0.8642 0.4420 C 0 0 0 0 0 0 -0.1628 0.3329 -0.0723 C 0 0 0 0 0 0 1.2321 0.5025 -0.0867 N 0 0 0 0 0 0 2.0933 1.3949 -0.7555 C 0 0 0 0 0 0 3.3918 1.6339 -0.2483 C 0 0 0 0 0 0 3.9434 0.9758 0.9901 C 0 0 0 0 0 0 4.5554 1.6460 1.9422 N 0 0 0 0 0 0 4.9120 0.7041 2.8781 N 0 0 0 0 0 0 4.4899 -0.5168 2.4220 N 0 0 0 0 0 0 3.8754 -0.3195 1.2085 N 0 0 0 0 0 0 4.2288 2.5385 -0.9201 C 0 0 0 0 0 0 3.8095 3.1775 -2.0844 C 0 0 0 0 0 0 4.8615 4.2802 -2.8947 Cl 0 0 0 0 0 0 2.5450 2.9144 -2.6006 C 0 0 0 0 0 0 1.6973 2.0260 -1.9445 C 0 0 0 0 0 0 -1.0607 1.3183 -0.5010 C 0 0 0 0 0 0 -3.8502 3.8646 -1.6479 H 0 0 0 0 0 0 -2.3557 3.1640 -2.2587 H 0 0 0 0 0 0 -2.4242 3.8460 -0.6171 H 0 0 0 0 0 0 -3.9874 -0.2821 0.0807 H 0 0 0 0 0 0 0.0216 -1.6209 0.7969 H 0 0 0 0 0 0 1.7305 -0.1888 0.4569 H 0 0 0 0 0 0 5.2207 2.7413 -0.5416 H 0 0 0 0 0 0 2.2204 3.3914 -3.5136 H 0 0 0 0 0 0 0.7383 1.8194 -2.3935 H 0 0 0 0 0 0 -0.6822 2.2675 -0.8424 H 0 0 0 0 0 0 3.4313 -0.9232 0.5313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 25 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 25 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > agonist $$$$ lw130 3D Schrodinger Suite 2020-1. 34 36 0 0 1 0 999 V2000 -1.7946 -3.4244 0.8443 F 0 0 0 0 0 0 -2.6244 -2.4055 1.0748 C 0 0 0 0 0 0 -2.1094 -1.1237 0.4210 C 0 0 0 0 0 0 -0.7398 -0.8419 0.4171 C 0 0 0 0 0 0 -0.2443 0.3147 -0.1871 C 0 0 0 0 0 0 1.1433 0.5317 -0.1388 N 0 0 0 0 0 0 2.0173 1.3857 -0.8401 C 0 0 0 0 0 0 3.2751 1.7162 -0.2835 C 0 0 0 0 0 0 3.7675 1.2022 1.0452 C 0 0 0 0 0 0 4.3014 1.9839 1.9587 N 0 0 0 0 0 0 4.6247 1.1526 3.0050 N 0 0 0 0 0 0 4.2644 -0.1211 2.6515 N 0 0 0 0 0 0 3.7211 -0.0664 1.3898 N 0 0 0 0 0 0 4.1267 2.5781 -0.9922 C 0 0 0 0 0 0 3.7618 3.0868 -2.2357 C 0 0 0 0 0 0 2.5390 2.7349 -2.7959 C 0 0 0 0 0 0 1.6771 1.8863 -2.1061 C 0 0 0 0 0 0 -1.1451 1.2186 -0.7636 C 0 0 0 0 0 0 -2.5250 0.9644 -0.7727 C 0 0 0 0 0 0 -3.4708 1.9284 -1.3880 N 0 0 0 0 0 0 -4.6717 1.6728 -1.3620 O 0 0 0 0 0 0 -2.9911 -0.2179 -0.1791 C 0 0 0 0 0 0 -3.8312 -2.7479 0.6197 F 0 0 0 0 0 0 -2.7109 -2.2166 2.3914 F 0 0 0 0 0 0 -0.0535 -1.5351 0.8839 H 0 0 0 0 0 0 1.6289 -0.0867 0.4961 H 0 0 0 0 0 0 5.0886 2.8510 -0.5824 H 0 0 0 0 0 0 4.4331 3.7434 -2.7694 H 0 0 0 0 0 0 2.2616 3.1131 -3.7686 H 0 0 0 0 0 0 0.7533 1.6058 -2.5877 H 0 0 0 0 0 0 -0.7820 2.1440 -1.1821 H 0 0 0 0 0 0 -4.0504 -0.4303 -0.1728 H 0 0 0 0 0 0 3.3363 -0.7491 0.7526 H 0 0 0 0 0 0 -2.9845 3.1089 -1.9864 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 22 32 1 0 0 0 M END > agonist $$$$ lw153 3D Schrodinger Suite 2020-1. 36 37 0 0 1 0 999 V2000 -1.9519 -1.1954 0.3916 O 0 0 0 0 0 0 -2.6082 -0.2035 0.7818 C 0 0 0 0 0 0 -3.7300 -0.3075 1.3303 O 0 0 0 0 0 0 -2.0474 1.1883 0.5753 C 0 0 0 0 0 0 -0.7112 1.4564 0.1577 C 0 0 0 0 0 0 0.2103 0.4202 -0.1045 N 0 0 0 0 0 0 1.6142 0.3569 -0.1234 C 0 0 0 0 0 0 2.2101 -0.7209 -0.7820 C 0 0 0 0 0 0 3.6043 -0.8671 -0.8304 C 0 0 0 0 0 0 4.3995 0.0952 -0.1864 C 0 0 0 0 0 0 3.8217 1.1682 0.5020 C 0 0 0 0 0 0 2.4288 1.2878 0.5306 C 0 0 0 0 0 0 -0.3095 2.7871 -0.0428 C 0 0 0 0 0 0 -1.1724 3.8488 0.2030 C 0 0 0 0 0 0 -2.4634 3.5989 0.6450 C 0 0 0 0 0 0 -2.8927 2.2878 0.8238 C 0 0 0 0 0 0 -0.2380 -0.4733 -0.2577 H 0 0 0 0 0 0 1.5721 -1.4479 -1.2671 H 0 0 0 0 0 0 5.4769 0.0122 -0.2036 H 0 0 0 0 0 0 1.9876 2.0985 1.0906 H 0 0 0 0 0 0 0.6759 3.0212 -0.4156 H 0 0 0 0 0 0 -0.8409 4.8645 0.0449 H 0 0 0 0 0 0 -3.1379 4.4199 0.8380 H 0 0 0 0 0 0 -3.9117 2.1423 1.1536 H 0 0 0 0 0 0 -1.1258 -0.8999 0.0021 H 0 0 0 0 0 0 4.2279 -2.0610 -1.5769 C 0 0 0 0 0 0 4.7179 2.1976 1.2152 C 0 0 0 0 0 0 5.6033 -1.9924 -1.4879 F 0 0 0 0 0 0 3.7891 -3.2396 -1.0087 F 0 0 0 0 0 0 3.8509 -2.0224 -2.9038 F 0 0 0 0 0 0 3.9118 3.1758 1.8327 O 0 0 0 0 0 0 6.0748 2.0638 1.1760 O 0 0 0 0 0 0 6.6728 3.1188 1.8953 C 0 0 0 0 0 0 7.7571 3.0118 1.8639 H 0 0 0 0 0 0 6.3891 4.0712 1.4475 H 0 0 0 0 0 0 6.3352 3.0901 2.9313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 27 31 2 0 0 0 27 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 M END > agonist $$$$ lw154 3D Schrodinger Suite 2020-1. 34 35 0 0 1 0 999 V2000 -2.0505 -1.1704 -0.4380 O 0 0 0 0 0 0 -2.6896 -0.1482 -0.7753 C 0 0 0 0 0 0 -3.8209 -0.2034 -1.3109 O 0 0 0 0 0 0 -2.0951 1.2207 -0.5165 C 0 0 0 0 0 0 -0.7444 1.4421 -0.1179 C 0 0 0 0 0 0 0.1601 0.3755 0.0725 N 0 0 0 0 0 0 1.5619 0.2717 0.0508 C 0 0 0 0 0 0 2.3947 1.2325 -0.5368 C 0 0 0 0 0 0 3.7913 1.0777 -0.5459 C 0 0 0 0 0 0 4.7061 2.1126 -1.1680 C 0 0 0 0 0 0 4.1421 3.0532 -1.9340 N 0 0 0 0 0 0 5.9220 2.0921 -0.9801 O 0 0 0 0 0 0 4.3378 -0.0721 0.0420 C 0 0 0 0 0 0 3.5218 -1.0556 0.6107 C 0 0 0 0 0 0 4.1473 -2.3062 1.2275 C 0 0 0 0 0 0 3.2725 -3.3098 1.3191 F 0 0 0 0 0 0 5.1824 -2.7290 0.4995 F 0 0 0 0 0 0 4.5806 -2.0147 2.4539 F 0 0 0 0 0 0 2.1348 -0.8751 0.6031 C 0 0 0 0 0 0 -0.3133 2.7534 0.1414 C 0 0 0 0 0 0 -1.1598 3.8421 -0.0328 C 0 0 0 0 0 0 -2.4640 3.6393 -0.4600 C 0 0 0 0 0 0 -2.9231 2.3470 -0.6931 C 0 0 0 0 0 0 -0.3060 -0.4942 0.2938 H 0 0 0 0 0 0 1.9514 2.0936 -1.0121 H 0 0 0 0 0 0 3.1445 3.0554 -2.0874 H 0 0 0 0 0 0 4.7150 3.7621 -2.3679 H 0 0 0 0 0 0 5.4096 -0.2160 0.0533 H 0 0 0 0 0 0 1.4943 -1.6274 1.0424 H 0 0 0 0 0 0 0.6814 2.9507 0.5100 H 0 0 0 0 0 0 -0.8059 4.8419 0.1715 H 0 0 0 0 0 0 -3.1259 4.4816 -0.5972 H 0 0 0 0 0 0 -3.9518 2.2372 -1.0063 H 0 0 0 0 0 0 -1.2125 -0.9105 -0.0484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > agonist $$$$ lw167 3D Schrodinger Suite 2020-1. 42 44 0 0 1 0 999 V2000 -1.7993 -1.0668 0.5661 O 0 0 0 0 0 0 -2.5244 -0.1684 0.0818 C 0 0 0 0 0 0 -3.7183 -0.3641 -0.2446 O 0 5 0 0 0 0 -1.9583 1.2238 -0.1057 C 0 0 0 0 0 0 -0.5733 1.5434 0.0041 C 0 0 0 0 0 0 0.3960 0.5626 0.3052 N 0 0 0 0 0 0 1.7816 0.4648 0.0883 C 0 0 0 0 0 0 2.4844 -0.5081 0.8020 C 0 0 0 0 0 0 3.8668 -0.6867 0.6425 C 0 0 0 0 0 0 4.5342 -1.6695 1.3769 N 0 0 0 0 0 0 4.3422 -1.7213 2.8383 C 0 0 0 0 0 0 4.7927 -3.0575 3.4667 C 0 0 0 0 0 0 6.1402 -3.3461 3.1209 O 0 0 0 0 0 0 6.3489 -3.3876 1.7164 C 0 0 0 0 0 0 5.9216 -2.0562 1.0630 C 0 0 0 0 0 0 4.5302 0.1283 -0.2898 C 0 0 0 0 0 0 3.8446 1.0957 -1.0334 C 0 0 0 0 0 0 4.5709 1.9739 -2.0523 C 0 0 0 0 0 0 4.1870 3.2456 -1.9291 F 0 0 0 0 0 0 5.8967 1.9289 -1.9069 F 0 0 0 0 0 0 4.2715 1.5548 -3.2818 F 0 0 0 0 0 0 2.4698 1.2526 -0.8402 C 0 0 0 0 0 0 -0.1655 2.8793 -0.1435 C 0 0 0 0 0 0 -1.0758 3.8857 -0.4449 C 0 0 0 0 0 0 -2.4201 3.5771 -0.5931 C 0 0 0 0 0 0 -2.8523 2.2659 -0.4219 C 0 0 0 0 0 0 0.0073 -0.2277 0.8021 H 0 0 0 0 0 0 1.9377 -1.1393 1.4882 H 0 0 0 0 0 0 4.8740 -0.8867 3.2979 H 0 0 0 0 0 0 3.2914 -1.5837 3.0908 H 0 0 0 0 0 0 4.7050 -3.0150 4.5526 H 0 0 0 0 0 0 4.1399 -3.8620 3.1216 H 0 0 0 0 0 0 7.4020 -3.5873 1.5177 H 0 0 0 0 0 0 5.7765 -4.2088 1.2802 H 0 0 0 0 0 0 6.0166 -2.1765 -0.0171 H 0 0 0 0 0 0 6.6020 -1.2532 1.3509 H 0 0 0 0 0 0 5.5930 0.0168 -0.4445 H 0 0 0 0 0 0 1.9420 1.9720 -1.4474 H 0 0 0 0 0 0 0.8645 3.1671 -0.0010 H 0 0 0 0 0 0 -0.7386 4.9057 -0.5564 H 0 0 0 0 0 0 -3.1317 4.3551 -0.8274 H 0 0 0 0 0 0 -3.9111 2.0766 -0.5300 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw169 3D Schrodinger Suite 2020-1. 38 40 0 0 1 0 999 V2000 -3.5120 4.6500 -1.3232 C 0 0 0 0 0 0 -2.7606 3.4991 -0.9635 O 0 0 0 0 0 0 -3.3783 2.3608 -0.5556 C 0 0 0 0 0 0 -2.4212 1.2507 -0.2278 C 0 0 0 0 0 0 -2.9243 0.0022 0.1671 C 0 0 0 0 0 0 -2.0667 -1.0527 0.5006 C 0 0 0 0 0 0 -2.6135 -2.4134 0.9312 C 0 0 0 0 0 0 -1.9871 -3.3918 0.2755 F 0 0 0 0 0 0 -2.4056 -2.5758 2.2377 F 0 0 0 0 0 0 -3.9216 -2.5341 0.6959 F 0 0 0 0 0 0 -0.6851 -0.8554 0.4224 C 0 0 0 0 0 0 -0.1552 0.3676 0.0090 C 0 0 0 0 0 0 1.2435 0.4941 -0.0327 N 0 0 0 0 0 0 2.1116 1.3843 -0.6952 C 0 0 0 0 0 0 3.4376 1.5525 -0.2321 C 0 0 0 0 0 0 4.0119 0.8251 0.9566 C 0 0 0 0 0 0 4.6884 1.4341 1.9064 N 0 0 0 0 0 0 5.0457 0.4438 2.7908 N 0 0 0 0 0 0 4.5566 -0.7415 2.3086 N 0 0 0 0 0 0 3.9013 -0.4742 1.1300 N 0 0 0 0 0 0 4.2828 2.4505 -0.9030 C 0 0 0 0 0 0 3.8423 3.1537 -2.0210 C 0 0 0 0 0 0 2.5477 2.9651 -2.4918 C 0 0 0 0 0 0 1.6914 2.0836 -1.8369 C 0 0 0 0 0 0 -1.0278 1.4199 -0.2953 C 0 0 0 0 0 0 -4.6047 2.2455 -0.4704 O 0 0 0 0 0 0 -2.8379 5.4566 -1.6112 H 0 0 0 0 0 0 -4.1211 4.9982 -0.4877 H 0 0 0 0 0 0 -4.1693 4.4390 -2.1680 H 0 0 0 0 0 0 -3.9927 -0.1521 0.2272 H 0 0 0 0 0 0 -0.0182 -1.6672 0.6790 H 0 0 0 0 0 0 1.7313 -0.1860 0.5339 H 0 0 0 0 0 0 5.2978 2.5997 -0.5632 H 0 0 0 0 0 0 4.5090 3.8355 -2.5280 H 0 0 0 0 0 0 2.2091 3.4964 -3.3689 H 0 0 0 0 0 0 0.7041 1.9381 -2.2478 H 0 0 0 0 0 0 -0.6159 2.3816 -0.5604 H 0 0 0 0 0 0 3.4063 -1.0340 0.4505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 2 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 25 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > agonist $$$$ lw183 3D Schrodinger Suite 2020-1. 36 38 0 0 1 0 999 V2000 -2.9611 3.3409 -1.3745 N 0 0 0 0 0 0 -3.4216 2.1010 -1.1736 C 0 0 0 0 0 0 -2.4504 1.0802 -0.6196 C 0 0 0 0 0 0 -2.9343 -0.1129 -0.0651 C 0 0 0 0 0 0 -2.0660 -1.0689 0.4719 C 0 0 0 0 0 0 -2.6353 -2.3468 1.0868 C 0 0 0 0 0 0 -1.7095 -3.0571 1.7344 F 0 0 0 0 0 0 -3.6051 -2.0476 1.9523 F 0 0 0 0 0 0 -3.1448 -3.1107 0.1203 F 0 0 0 0 0 0 -0.6878 -0.8310 0.4369 C 0 0 0 0 0 0 -0.1745 0.3346 -0.1343 C 0 0 0 0 0 0 1.2200 0.5072 -0.1217 N 0 0 0 0 0 0 2.0959 1.3663 -0.8143 C 0 0 0 0 0 0 3.3721 1.6531 -0.2764 C 0 0 0 0 0 0 3.8807 1.0865 1.0236 C 0 0 0 0 0 0 4.4329 1.8299 1.9578 N 0 0 0 0 0 0 4.7635 0.9575 2.9676 N 0 0 0 0 0 0 4.3891 -0.2994 2.5716 N 0 0 0 0 0 0 3.8295 -0.1937 1.3205 N 0 0 0 0 0 0 4.2251 2.5216 -0.9749 C 0 0 0 0 0 0 3.8424 3.0797 -2.1917 C 0 0 0 0 0 0 2.6004 2.7706 -2.7352 C 0 0 0 0 0 0 1.7370 1.9161 -2.0545 C 0 0 0 0 0 0 -1.0616 1.2911 -0.6440 C 0 0 0 0 0 0 -4.5890 1.8062 -1.4272 O 0 0 0 0 0 0 -2.0053 3.5730 -1.1482 H 0 0 0 0 0 0 -3.5734 4.0540 -1.7425 H 0 0 0 0 0 0 -3.9984 -0.3037 -0.0345 H 0 0 0 0 0 0 -0.0054 -1.5620 0.8477 H 0 0 0 0 0 0 1.7054 -0.1506 0.4729 H 0 0 0 0 0 0 5.2012 2.7615 -0.5779 H 0 0 0 0 0 0 4.5141 3.7418 -2.7177 H 0 0 0 0 0 0 2.3088 3.1869 -3.6880 H 0 0 0 0 0 0 0.7959 1.6707 -2.5221 H 0 0 0 0 0 0 -0.6709 2.2161 -1.0384 H 0 0 0 0 0 0 3.4312 -0.8490 0.6633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 25 2 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 24 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > agonist $$$$ lw190 3D Schrodinger Suite 2020-1. 40 43 0 0 1 0 999 V2000 2.7114 1.6462 3.1206 C 0 0 0 0 0 0 2.0165 0.7951 2.2695 C 0 0 0 0 0 0 2.1900 0.8941 0.8941 C 0 0 0 0 0 0 3.0584 1.8441 0.3698 C 0 0 0 0 0 0 3.7533 2.6952 1.2209 C 0 0 0 0 0 0 3.5798 2.5963 2.5963 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.6949 -1.2036 0.0000 C 0 0 0 0 0 0 -2.0847 -1.2036 0.0000 C 0 0 0 0 0 0 -2.7797 0.0000 0.0000 C 0 0 0 0 0 0 -2.0847 1.2036 0.0000 C 0 0 0 0 0 0 -0.6949 1.2036 0.0000 C 0 0 0 0 0 0 2.5763 1.5692 4.1914 H 0 0 0 0 0 0 4.1208 3.2589 3.2589 H 0 0 0 0 0 0 -0.1539 2.1407 -0.0000 H 0 0 0 0 0 0 1.4600 0.0000 0.0000 N 0 0 0 0 0 0 3.2457 1.9509 -1.1147 C 0 0 0 0 0 0 4.0938 2.8759 -1.6656 N 0 0 0 0 0 0 4.0848 2.7704 -2.9979 N 0 0 0 0 0 0 3.1973 1.7428 -3.2554 N 0 0 0 0 0 0 2.6822 1.2423 -2.0622 N 0 0 0 0 0 0 1.3404 0.0555 2.6777 H 0 0 0 0 0 0 4.4294 3.4349 0.8127 H 0 0 0 0 0 0 -0.1539 -2.1407 0.0000 H 0 0 0 0 0 0 -3.8617 0.0000 0.0000 H 0 0 0 0 0 0 1.9650 -0.6183 -0.6186 H 0 0 0 0 0 0 4.6563 3.5520 -1.1566 H 0 0 0 0 0 0 -2.7667 2.3849 -0.0000 O 0 0 0 0 0 0 -2.8547 -2.5373 0.0000 C 0 0 0 0 0 0 -4.2116 -2.2858 0.0000 F 0 0 0 0 0 0 -2.5218 -3.2615 -1.1266 F 0 0 0 0 0 0 -2.5218 -3.2615 1.1266 F 0 0 0 0 0 0 -1.8510 3.4571 -0.0000 C 0 0 0 0 0 0 -2.4523 4.8379 -0.0000 C 0 0 0 0 0 0 -1.8154 4.2939 -1.2516 C 0 0 0 0 0 0 -0.8821 3.3463 0.5413 H 0 0 0 0 0 0 -3.5666 4.8853 -0.0001 H 0 0 0 0 0 0 -1.8733 5.6226 0.5412 H 0 0 0 0 0 0 -2.5166 3.9885 -2.0634 H 0 0 0 0 0 0 -0.8233 4.7258 -1.5221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 13 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 14 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 15 1 0 0 0 16 26 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 35 39 1 0 0 0 35 40 1 0 0 0 M END > agonist $$$$ lw201 3D Schrodinger Suite 2020-1. 35 37 0 0 1 0 999 V2000 2.7114 1.6462 3.1206 C 0 0 0 0 0 0 2.0165 0.7951 2.2695 C 0 0 0 0 0 0 2.1900 0.8941 0.8941 C 0 0 0 0 0 0 3.0584 1.8441 0.3698 C 0 0 0 0 0 0 3.7533 2.6952 1.2209 C 0 0 0 0 0 0 3.5798 2.5963 2.5963 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.6949 -1.2036 0.0000 C 0 0 0 0 0 0 -2.0847 -1.2036 0.0000 C 0 0 0 0 0 0 -2.7797 0.0000 0.0000 C 0 0 0 0 0 0 -2.0847 1.2036 0.0000 C 0 0 0 0 0 0 -0.6949 1.2036 0.0000 C 0 0 0 0 0 0 2.5763 1.5692 4.1914 H 0 0 0 0 0 0 4.1208 3.2589 3.2589 H 0 0 0 0 0 0 -0.1539 2.1407 -0.0000 H 0 0 0 0 0 0 1.4600 0.0000 0.0000 N 0 0 0 0 0 0 3.2457 1.9509 -1.1147 C 0 0 0 0 0 0 4.0938 2.8759 -1.6656 N 0 0 0 0 0 0 4.0848 2.7704 -2.9979 N 0 0 0 0 0 0 3.1973 1.7428 -3.2554 N 0 0 0 0 0 0 2.6822 1.2423 -2.0622 N 0 0 0 0 0 0 1.3404 0.0555 2.6777 H 0 0 0 0 0 0 4.4294 3.4349 0.8127 H 0 0 0 0 0 0 -0.1539 -2.1407 0.0000 H 0 0 0 0 0 0 -3.8617 0.0000 0.0000 H 0 0 0 0 0 0 1.9650 -0.6183 -0.6186 H 0 0 0 0 0 0 4.6563 3.5520 -1.1566 H 0 0 0 0 0 0 -2.8547 -2.5373 0.0000 C 0 0 0 0 0 0 -4.2116 -2.2858 0.0000 F 0 0 0 0 0 0 -2.5218 -3.2615 -1.1266 F 0 0 0 0 0 0 -2.5218 -3.2615 1.1266 F 0 0 0 0 0 0 -2.8547 2.5373 -0.0000 C 0 0 0 0 0 0 -2.1468 3.3661 -0.0000 H 0 0 0 0 0 0 -3.4816 2.5955 -0.8898 H 0 0 0 0 0 0 -3.4816 2.5955 0.8898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 13 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 14 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 15 1 0 0 0 16 26 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 M END > agonist $$$$ lw205 3D Schrodinger Suite 2020-1. 32 33 0 0 1 0 999 V2000 -3.7897 -0.1760 -1.3061 O 0 0 0 0 0 0 -2.6608 -0.1212 -0.7654 C 0 0 0 0 0 0 -2.0531 1.2466 -0.5328 C 0 0 0 0 0 0 -2.8692 2.3775 -0.7337 C 0 0 0 0 0 0 -2.3975 3.6694 -0.5247 C 0 0 0 0 0 0 -1.0924 3.8674 -0.0983 C 0 0 0 0 0 0 -0.2573 2.7738 0.0993 C 0 0 0 0 0 0 -0.7011 1.4622 -0.1359 C 0 0 0 0 0 0 0.1925 0.3901 0.0729 N 0 0 0 0 0 0 1.5932 0.2719 0.0578 C 0 0 0 0 0 0 2.1519 -0.8792 0.6180 C 0 0 0 0 0 0 3.5370 -1.0782 0.6292 C 0 0 0 0 0 0 4.1325 -2.3354 1.2619 C 0 0 0 0 0 0 5.3662 -2.1160 1.7208 F 0 0 0 0 0 0 3.3865 -2.7672 2.2805 F 0 0 0 0 0 0 4.1896 -3.2975 0.3415 F 0 0 0 0 0 0 4.3664 -0.1098 0.0527 C 0 0 0 0 0 0 3.8278 1.0397 -0.5353 C 0 0 0 0 0 0 2.4394 1.2187 -0.5334 C 0 0 0 0 0 0 -2.0349 -1.1423 -0.4014 O 0 0 0 0 0 0 -0.7285 4.8674 0.0862 H 0 0 0 0 0 0 0.7387 2.9685 0.4657 H 0 0 0 0 0 0 -0.2836 -0.4734 0.2980 H 0 0 0 0 0 0 1.5028 -1.6257 1.0547 H 0 0 0 0 0 0 5.4370 -0.2570 0.0475 H 0 0 0 0 0 0 2.0255 2.0847 -1.0261 H 0 0 0 0 0 0 -4.0582 -1.0934 -1.3951 H 0 0 0 0 0 0 4.4811 1.7743 -0.9826 H 0 0 0 0 0 0 -3.8917 2.2547 -1.0590 H 0 0 0 0 0 0 -3.3116 4.8601 -0.7637 N 0 0 0 0 0 0 -2.8336 6.1696 -0.5519 O 0 0 0 0 0 0 -4.6376 4.6552 -1.1972 O 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 20 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 26 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 M END > agonist $$$$ lwbk19 3D Schrodinger Suite 2020-1. 44 46 0 0 1 0 999 V2000 -2.2548 -1.3005 -0.2444 O 0 0 0 0 0 0 -2.9397 -0.3460 0.1875 C 0 0 0 0 0 0 -4.1155 -0.4849 0.5972 O 0 5 0 0 0 0 -2.3467 1.0470 0.1999 C 0 0 0 0 0 0 -3.2163 2.1357 0.4075 C 0 0 0 0 0 0 -2.7583 3.4494 0.4140 C 0 0 0 0 0 0 -1.4125 3.7124 0.2043 C 0 0 0 0 0 0 -0.5259 2.6599 0.0079 C 0 0 0 0 0 0 -0.9593 1.3239 0.0286 C 0 0 0 0 0 0 -0.0136 0.2928 -0.1599 N 0 0 0 0 0 0 1.3801 0.2140 0.0025 C 0 0 0 0 0 0 2.0541 -0.8183 -0.6478 C 0 0 0 0 0 0 3.4332 -0.9573 -0.5158 C 0 0 0 0 0 0 4.1698 -0.0692 0.2853 C 0 0 0 0 0 0 5.5410 -0.1471 0.4558 O 0 0 0 0 0 0 6.2727 -1.1713 -0.2088 C 0 0 0 0 0 0 3.4986 0.9576 0.9655 C 0 0 0 0 0 0 4.2679 1.7947 1.7551 O 0 0 0 0 0 0 3.6490 2.8662 2.4619 C 0 0 0 0 0 0 4.7110 3.6236 3.2413 C 0 0 0 0 0 0 5.3059 3.0287 4.3567 C 0 0 0 0 0 0 6.2815 3.7162 5.0740 C 0 0 0 0 0 0 6.6614 4.9959 4.6727 C 0 0 0 0 0 0 7.8716 5.8477 5.5611 Cl 0 0 0 0 0 0 6.0723 5.5931 3.5591 C 0 0 0 0 0 0 5.0956 4.9065 2.8423 C 0 0 0 0 0 0 2.1057 1.0840 0.8237 C 0 0 0 0 0 0 -4.2756 1.9802 0.5566 H 0 0 0 0 0 0 -3.4515 4.2630 0.5684 H 0 0 0 0 0 0 -1.0551 4.7313 0.1879 H 0 0 0 0 0 0 0.5063 2.9087 -0.1838 H 0 0 0 0 0 0 -0.4251 -0.5466 -0.5455 H 0 0 0 0 0 0 1.5119 -1.5168 -1.2694 H 0 0 0 0 0 0 3.9134 -1.7654 -1.0459 H 0 0 0 0 0 0 7.3311 -1.0701 0.0310 H 0 0 0 0 0 0 6.1720 -1.0975 -1.2927 H 0 0 0 0 0 0 5.9543 -2.1633 0.1146 H 0 0 0 0 0 0 3.1393 3.5384 1.7685 H 0 0 0 0 0 0 2.9010 2.4892 3.1622 H 0 0 0 0 0 0 5.0139 2.0356 4.6663 H 0 0 0 0 0 0 6.7408 3.2557 5.9365 H 0 0 0 0 0 0 6.3704 6.5843 3.2500 H 0 0 0 0 0 0 4.6431 5.3721 1.9787 H 0 0 0 0 0 0 1.5778 1.8450 1.3747 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwbk20 3D Schrodinger Suite 2020-1. 44 46 0 0 1 0 999 V2000 -2.2718 -1.2919 0.1499 O 0 0 0 0 0 0 -2.9466 -0.3144 -0.2452 C 0 0 0 0 0 0 -4.1250 -0.4254 -0.6559 O 0 5 0 0 0 0 -2.3370 1.0713 -0.2114 C 0 0 0 0 0 0 -3.1933 2.1765 -0.3849 C 0 0 0 0 0 0 -2.7197 3.4841 -0.3504 C 0 0 0 0 0 0 -1.3706 3.7243 -0.1338 C 0 0 0 0 0 0 -0.4967 2.6557 0.0299 C 0 0 0 0 0 0 -0.9466 1.3263 -0.0294 C 0 0 0 0 0 0 -0.0143 0.2791 0.1342 N 0 0 0 0 0 0 1.3794 0.1899 -0.0202 C 0 0 0 0 0 0 2.0399 -0.8579 0.6187 C 0 0 0 0 0 0 3.4187 -1.0066 0.4943 C 0 0 0 0 0 0 4.1680 -0.1138 -0.2898 C 0 0 0 0 0 0 5.5396 -0.2023 -0.4537 O 0 0 0 0 0 0 6.2604 -1.2302 0.2171 C 0 0 0 0 0 0 3.5100 0.9283 -0.9596 C 0 0 0 0 0 0 4.2916 1.7695 -1.7324 O 0 0 0 0 0 0 3.6826 2.8442 -2.4469 C 0 0 0 0 0 0 4.7293 3.6223 -3.2337 C 0 0 0 0 0 0 4.5650 4.9972 -3.4358 C 0 0 0 0 0 0 5.5095 5.7211 -4.1647 C 0 0 0 0 0 0 6.6227 5.0741 -4.7009 C 0 0 0 0 0 0 6.7909 3.7027 -4.5098 C 0 0 0 0 0 0 7.8683 3.0747 -5.0325 F 0 0 0 0 0 0 5.8467 2.9784 -3.7810 C 0 0 0 0 0 0 2.1174 1.0659 -0.8236 C 0 0 0 0 0 0 -4.2543 2.0382 -0.5388 H 0 0 0 0 0 0 -3.4030 4.3105 -0.4788 H 0 0 0 0 0 0 -1.0014 4.7381 -0.0861 H 0 0 0 0 0 0 0.5387 2.8860 0.2279 H 0 0 0 0 0 0 -0.4371 -0.5645 0.4978 H 0 0 0 0 0 0 1.4873 -1.5606 1.2262 H 0 0 0 0 0 0 3.8884 -1.8262 1.0159 H 0 0 0 0 0 0 7.3197 -1.1431 -0.0238 H 0 0 0 0 0 0 5.9315 -2.2218 -0.0976 H 0 0 0 0 0 0 6.1604 -1.1460 1.3004 H 0 0 0 0 0 0 2.9384 2.4656 -3.1498 H 0 0 0 0 0 0 3.1816 3.5134 -1.7441 H 0 0 0 0 0 0 3.7049 5.5088 -3.0283 H 0 0 0 0 0 0 5.3777 6.7825 -4.3150 H 0 0 0 0 0 0 7.3531 5.6349 -5.2654 H 0 0 0 0 0 0 5.9867 1.9158 -3.6447 H 0 0 0 0 0 0 1.5992 1.8409 -1.3645 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwbk21 3D Schrodinger Suite 2020-1. 48 50 0 0 1 0 999 V2000 -4.0823 -4.0560 1.6549 O 0 0 0 0 0 0 -4.9704 -4.3528 0.8243 C 0 0 0 0 0 0 -5.7873 -5.2836 1.0133 O 0 5 0 0 0 0 -5.0826 -3.5625 -0.4633 C 0 0 0 0 0 0 -6.1489 -3.8590 -1.3358 C 0 0 0 0 0 0 -6.3255 -3.1807 -2.5379 C 0 0 0 0 0 0 -5.4334 -2.1844 -2.9069 C 0 0 0 0 0 0 -4.3683 -1.8682 -2.0718 C 0 0 0 0 0 0 -4.1758 -2.5334 -0.8498 C 0 0 0 0 0 0 -3.0583 -2.1806 -0.0650 N 0 0 0 0 0 0 -2.2620 -1.0264 -0.0900 C 0 0 0 0 0 0 -2.8254 0.2477 -0.1768 C 0 0 0 0 0 0 -2.0098 1.3761 -0.1797 C 0 0 0 0 0 0 -0.6125 1.2516 -0.0901 C 0 0 0 0 0 0 0.2542 2.3307 -0.0891 O 0 0 0 0 0 0 -0.2700 3.6507 -0.1853 C 0 0 0 0 0 0 -0.0414 -0.0271 0.0066 C 0 0 0 0 0 0 1.3387 -0.0954 0.0881 O 0 0 0 0 0 0 1.9775 -1.3666 0.1656 C 0 0 0 0 0 0 3.4827 -1.1642 0.1675 C 0 0 0 0 0 0 4.1763 -1.0363 1.3734 C 0 0 0 0 0 0 5.5572 -0.8473 1.3685 C 0 0 0 0 0 0 6.2507 -0.7830 0.1601 C 0 0 0 0 0 0 5.5673 -0.9064 -1.0619 C 0 0 0 0 0 0 6.1694 -0.8543 -2.3042 O 0 0 0 0 0 0 7.5780 -0.6656 -2.3837 C 0 0 0 0 0 0 4.1830 -1.0953 -1.0408 C 0 0 0 0 0 0 -0.8779 -1.1573 0.0149 C 0 0 0 0 0 0 -6.8680 -4.6288 -1.0939 H 0 0 0 0 0 0 -7.1534 -3.4323 -3.1843 H 0 0 0 0 0 0 -5.5618 -1.6605 -3.8426 H 0 0 0 0 0 0 -3.6818 -1.1012 -2.3985 H 0 0 0 0 0 0 -3.0201 -2.6884 0.8091 H 0 0 0 0 0 0 -3.8973 0.3688 -0.2397 H 0 0 0 0 0 0 -2.4840 2.3429 -0.2509 H 0 0 0 0 0 0 0.5523 4.3656 -0.1697 H 0 0 0 0 0 0 -0.9249 3.8840 0.6555 H 0 0 0 0 0 0 -0.8168 3.7971 -1.1181 H 0 0 0 0 0 0 1.6748 -1.8952 1.0718 H 0 0 0 0 0 0 1.7020 -1.9948 -0.6839 H 0 0 0 0 0 0 3.6475 -1.0817 2.3145 H 0 0 0 0 0 0 6.0913 -0.7494 2.3021 H 0 0 0 0 0 0 7.3194 -0.6353 0.1915 H 0 0 0 0 0 0 7.8807 -0.6495 -3.4306 H 0 0 0 0 0 0 8.1183 -1.4788 -1.8966 H 0 0 0 0 0 0 7.8807 0.2831 -1.9380 H 0 0 0 0 0 0 3.6483 -1.1880 -1.9753 H 0 0 0 0 0 0 -0.4632 -2.1509 0.0964 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 28 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 27 2 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwjk05 3D Schrodinger Suite 2020-1. 32 33 0 0 1 0 999 V2000 -2.0329 -1.1306 0.6812 O 0 0 0 0 0 0 -2.6749 -0.0808 0.9103 C 0 0 0 0 0 0 -3.8312 -0.0886 1.3927 O 0 5 0 0 0 0 -2.0510 1.2620 0.5871 C 0 0 0 0 0 0 -2.8504 2.4147 0.7225 C 0 0 0 0 0 0 -2.3627 3.6853 0.4348 C 0 0 0 0 0 0 -1.0567 3.8401 -0.0060 C 0 0 0 0 0 0 -0.2384 2.7249 -0.1443 C 0 0 0 0 0 0 -0.7004 1.4351 0.1649 C 0 0 0 0 0 0 0.1747 0.3405 -0.0016 N 0 0 0 0 0 0 1.5769 0.2059 -0.0254 C 0 0 0 0 0 0 2.1542 -0.9159 -0.6485 C 0 0 0 0 0 0 1.1291 -2.1139 -1.3855 Cl 0 0 0 0 0 0 3.5551 -1.0671 -0.6815 C 0 0 0 0 0 0 4.2142 -2.2782 -1.3562 C 0 0 0 0 0 0 5.5467 -2.2502 -1.2826 F 0 0 0 0 0 0 3.8003 -3.4039 -0.7734 F 0 0 0 0 0 0 3.8806 -2.3169 -2.6467 F 0 0 0 0 0 0 4.3584 -0.0884 -0.0826 C 0 0 0 0 0 0 3.7981 1.0233 0.5495 C 0 0 0 0 0 0 4.6984 2.0703 1.2047 C 0 0 0 0 0 0 4.0858 3.2501 1.3215 F 0 0 0 0 0 0 5.0357 1.6494 2.4234 F 0 0 0 0 0 0 5.8128 2.2553 0.4948 F 0 0 0 0 0 0 2.4086 1.1575 0.5763 C 0 0 0 0 0 0 -3.8784 2.3437 1.0488 H 0 0 0 0 0 0 -3.0032 4.5481 0.5433 H 0 0 0 0 0 0 -0.6792 4.8226 -0.2484 H 0 0 0 0 0 0 0.7600 2.8839 -0.5218 H 0 0 0 0 0 0 -0.3158 -0.5340 -0.1358 H 0 0 0 0 0 0 5.4341 -0.1901 -0.0958 H 0 0 0 0 0 0 1.9767 1.9978 1.0985 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 25 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 32 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwjk06 3D Schrodinger Suite 2020-1. 34 36 0 0 1 0 999 V2000 0.3742 -2.0592 1.1265 Cl 0 0 0 0 0 0 -0.7220 -0.8897 0.4480 C 0 0 0 0 0 0 -2.1074 -1.1481 0.4267 C 0 0 0 0 0 0 -2.6863 -2.4545 0.9878 C 0 0 0 0 0 0 -4.0140 -2.5257 0.8706 F 0 0 0 0 0 0 -2.1667 -3.4975 0.3394 F 0 0 0 0 0 0 -2.3874 -2.5638 2.2828 F 0 0 0 0 0 0 -2.9697 -0.1892 -0.1204 C 0 0 0 0 0 0 -2.4824 1.0157 -0.6325 C 0 0 0 0 0 0 -3.4260 2.0706 -1.2093 C 0 0 0 0 0 0 -3.0985 3.2844 -0.7632 F 0 0 0 0 0 0 -3.3266 2.0630 -2.5383 F 0 0 0 0 0 0 -4.7000 1.8425 -0.8839 F 0 0 0 0 0 0 -1.1076 1.2551 -0.6068 C 0 0 0 0 0 0 -0.2168 0.3116 -0.0827 C 0 0 0 0 0 0 1.1713 0.5469 -0.0593 N 0 0 0 0 0 0 2.0308 1.3880 -0.7932 C 0 0 0 0 0 0 3.3094 1.7049 -0.2783 C 0 0 0 0 0 0 3.8341 1.1933 1.0386 C 0 0 0 0 0 0 4.3978 1.9755 1.9333 N 0 0 0 0 0 0 4.7398 1.1473 2.9762 N 0 0 0 0 0 0 4.3596 -0.1251 2.6395 N 0 0 0 0 0 0 3.7856 -0.0729 1.3915 N 0 5 0 0 0 0 4.1505 2.5498 -1.0189 C 0 0 0 0 0 0 3.7528 3.0578 -2.2527 C 0 0 0 0 0 0 2.5069 2.7219 -2.7707 C 0 0 0 0 0 0 1.6555 1.8888 -2.0492 C 0 0 0 0 0 0 -4.0332 -0.3764 -0.1447 H 0 0 0 0 0 0 -0.7429 2.2014 -0.9770 H 0 0 0 0 0 0 1.6680 -0.0442 0.5935 H 0 0 0 0 0 0 5.1293 2.8098 -0.6419 H 0 0 0 0 0 0 4.4159 3.7019 -2.8111 H 0 0 0 0 0 0 2.2029 3.1009 -3.7353 H 0 0 0 0 0 0 0.7105 1.6231 -2.4968 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 15 2 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 33 1 0 0 0 27 34 1 0 0 0 M CHG 1 23 -1 M END > agonist $$$$ lwlb17 3D Schrodinger Suite 2020-1. 43 45 0 0 1 0 999 V2000 -2.2091 -1.3329 -0.1248 O 0 0 0 0 0 0 -2.9160 -0.3503 0.1942 C 0 0 0 0 0 0 -4.1202 -0.4620 0.5220 O 0 5 0 0 0 0 -2.3145 1.0399 0.1712 C 0 0 0 0 0 0 -3.1811 2.1397 0.3298 C 0 0 0 0 0 0 -2.7166 3.4506 0.3035 C 0 0 0 0 0 0 -1.3661 3.7006 0.1088 C 0 0 0 0 0 0 -0.4823 2.6384 -0.0418 C 0 0 0 0 0 0 -0.9228 1.3059 0.0118 C 0 0 0 0 0 0 0.0211 0.2681 -0.1448 N 0 0 0 0 0 0 1.4063 0.1710 0.0735 C 0 0 0 0 0 0 2.0777 -0.9084 -0.5011 C 0 0 0 0 0 0 3.4483 -1.0693 -0.3155 C 0 0 0 0 0 0 4.1673 -0.1587 0.4624 C 0 0 0 0 0 0 5.6651 -0.3530 0.6467 C 0 0 0 0 0 0 3.5092 0.9207 1.0709 C 0 0 0 0 0 0 4.2719 1.7794 1.8433 O 0 0 0 0 0 0 3.6572 2.9036 2.4670 C 0 0 0 0 0 0 4.7099 3.6750 3.2460 C 0 0 0 0 0 0 5.2866 3.1024 4.3826 C 0 0 0 0 0 0 6.2529 3.8027 5.1002 C 0 0 0 0 0 0 6.6407 5.0736 4.6788 C 0 0 0 0 0 0 7.8389 5.9417 5.5678 Cl 0 0 0 0 0 0 6.0691 5.6492 3.5449 C 0 0 0 0 0 0 5.1026 4.9492 2.8272 C 0 0 0 0 0 0 2.1247 1.0689 0.8734 C 0 0 0 0 0 0 -4.2436 1.9956 0.4666 H 0 0 0 0 0 0 -3.4081 4.2719 0.4210 H 0 0 0 0 0 0 -1.0040 4.7173 0.0665 H 0 0 0 0 0 0 0.5535 2.8764 -0.2284 H 0 0 0 0 0 0 -0.3880 -0.5772 -0.5194 H 0 0 0 0 0 0 1.5406 -1.6257 -1.1054 H 0 0 0 0 0 0 3.9483 -1.9067 -0.7799 H 0 0 0 0 0 0 5.9009 -0.4830 1.7036 H 0 0 0 0 0 0 6.2036 0.5295 0.2992 H 0 0 0 0 0 0 6.0423 -1.2187 0.1005 H 0 0 0 0 0 0 3.1931 3.5485 1.7177 H 0 0 0 0 0 0 2.8736 2.5851 3.1573 H 0 0 0 0 0 0 4.9877 2.1167 4.7087 H 0 0 0 0 0 0 6.6982 3.3594 5.9789 H 0 0 0 0 0 0 6.3729 6.6338 3.2207 H 0 0 0 0 0 0 4.6639 5.3977 1.9477 H 0 0 0 0 0 0 1.5976 1.8681 1.3680 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwlb18 3D Schrodinger Suite 2020-1. 47 49 0 0 1 0 999 V2000 -4.8882 -3.8389 0.8051 O 0 0 0 0 0 0 -4.4351 -4.9181 0.3613 C 0 0 0 0 0 0 -4.9026 -6.0337 0.6882 O 0 5 0 0 0 0 -3.2876 -4.8936 -0.6273 C 0 0 0 0 0 0 -2.9498 -6.0955 -1.2806 C 0 0 0 0 0 0 -1.9214 -6.1594 -2.2151 C 0 0 0 0 0 0 -1.2039 -5.0150 -2.5312 C 0 0 0 0 0 0 -1.5050 -3.8147 -1.8982 C 0 0 0 0 0 0 -2.5174 -3.7323 -0.9284 C 0 0 0 0 0 0 -2.7751 -2.4884 -0.3137 N 0 0 0 0 0 0 -2.0010 -1.3394 -0.0766 C 0 0 0 0 0 0 -2.6723 -0.1717 0.2864 C 0 0 0 0 0 0 -1.9655 0.9985 0.5500 C 0 0 0 0 0 0 -0.5711 1.0143 0.4701 C 0 0 0 0 0 0 0.1786 2.3065 0.7595 C 0 0 0 0 0 0 0.1275 -0.1538 0.1295 C 0 0 0 0 0 0 1.5086 -0.0800 0.0833 O 0 0 0 0 0 0 2.2675 -1.2331 -0.2715 C 0 0 0 0 0 0 3.7469 -0.8861 -0.2345 C 0 0 0 0 0 0 4.3366 -0.4697 0.9617 C 0 0 0 0 0 0 5.6920 -0.1482 0.9998 C 0 0 0 0 0 0 6.4650 -0.2396 -0.1572 C 0 0 0 0 0 0 5.8884 -0.6571 -1.3692 C 0 0 0 0 0 0 6.5745 -0.7751 -2.5625 O 0 0 0 0 0 0 7.9594 -0.4476 -2.6001 C 0 0 0 0 0 0 4.5285 -0.9791 -1.3906 C 0 0 0 0 0 0 -0.6014 -1.3270 -0.1351 C 0 0 0 0 0 0 -3.4923 -7.0087 -1.0807 H 0 0 0 0 0 0 -1.6915 -7.0948 -2.7035 H 0 0 0 0 0 0 -0.4185 -5.0550 -3.2714 H 0 0 0 0 0 0 -0.9482 -2.9406 -2.1985 H 0 0 0 0 0 0 -3.7297 -2.4044 0.0089 H 0 0 0 0 0 0 -3.7507 -0.1626 0.3587 H 0 0 0 0 0 0 -2.5079 1.8930 0.8195 H 0 0 0 0 0 0 0.8032 2.1893 1.6455 H 0 0 0 0 0 0 -0.4941 3.1510 0.9147 H 0 0 0 0 0 0 0.8371 2.5538 -0.0740 H 0 0 0 0 0 0 2.0853 -2.0498 0.4295 H 0 0 0 0 0 0 1.9840 -1.5806 -1.2672 H 0 0 0 0 0 0 3.7441 -0.3929 1.8622 H 0 0 0 0 0 0 6.1437 0.1738 1.9266 H 0 0 0 0 0 0 7.5111 0.0188 -0.0939 H 0 0 0 0 0 0 8.3376 -0.5984 -3.6111 H 0 0 0 0 0 0 8.5401 -1.0859 -1.9324 H 0 0 0 0 0 0 8.1312 0.5971 -2.3363 H 0 0 0 0 0 0 4.0783 -1.3001 -2.3191 H 0 0 0 0 0 0 -0.0771 -2.2417 -0.3570 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 26 2 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwlb19 3D Schrodinger Suite 2020-1. 43 45 0 0 1 0 999 V2000 -2.2114 -1.3305 0.1101 O 0 0 0 0 0 0 -2.8958 -0.3525 -0.2668 C 0 0 0 0 0 0 -4.0746 -0.4675 -0.6756 O 0 5 0 0 0 0 -2.2986 1.0381 -0.2128 C 0 0 0 0 0 0 -3.1612 2.1376 -0.3917 C 0 0 0 0 0 0 -2.7000 3.4489 -0.3377 C 0 0 0 0 0 0 -1.3572 3.6989 -0.0951 C 0 0 0 0 0 0 -0.4768 2.6365 0.0739 C 0 0 0 0 0 0 -0.9135 1.3041 -0.0074 C 0 0 0 0 0 0 0.0270 0.2654 0.1609 N 0 0 0 0 0 0 1.4132 0.1663 -0.0493 C 0 0 0 0 0 0 2.0761 -0.9286 0.5058 C 0 0 0 0 0 0 3.4461 -1.0954 0.3202 C 0 0 0 0 0 0 4.1726 -0.1749 -0.4389 C 0 0 0 0 0 0 5.6683 -0.3782 -0.6302 C 0 0 0 0 0 0 3.5232 0.9216 -1.0254 C 0 0 0 0 0 0 4.2930 1.7889 -1.7803 O 0 0 0 0 0 0 3.6832 2.9148 -2.4092 C 0 0 0 0 0 0 4.7192 3.6838 -3.2170 C 0 0 0 0 0 0 4.6878 5.0824 -3.2464 C 0 0 0 0 0 0 5.6290 5.7926 -3.9930 C 0 0 0 0 0 0 6.6041 5.1089 -4.7193 C 0 0 0 0 0 0 6.6372 3.7145 -4.7008 C 0 0 0 0 0 0 7.5792 3.0511 -5.4086 F 0 0 0 0 0 0 5.6973 3.0041 -3.9535 C 0 0 0 0 0 0 2.1401 1.0767 -0.8270 C 0 0 0 0 0 0 -4.2180 1.9922 -0.5662 H 0 0 0 0 0 0 -3.3885 4.2703 -0.4706 H 0 0 0 0 0 0 -0.9982 4.7154 -0.0314 H 0 0 0 0 0 0 0.5526 2.8728 0.2949 H 0 0 0 0 0 0 -0.3880 -0.5834 0.5207 H 0 0 0 0 0 0 1.5319 -1.6554 1.0924 H 0 0 0 0 0 0 3.9392 -1.9464 0.7671 H 0 0 0 0 0 0 5.8963 -0.5169 -1.6874 H 0 0 0 0 0 0 6.0450 -1.2403 -0.0784 H 0 0 0 0 0 0 6.2137 0.5038 -0.2925 H 0 0 0 0 0 0 2.8890 2.5975 -3.0874 H 0 0 0 0 0 0 3.2434 3.5656 -1.6504 H 0 0 0 0 0 0 3.9353 5.6230 -2.6904 H 0 0 0 0 0 0 5.6022 6.8722 -4.0096 H 0 0 0 0 0 0 7.3318 5.6591 -5.2974 H 0 0 0 0 0 0 5.7308 1.9241 -3.9490 H 0 0 0 0 0 0 1.6210 1.8906 -1.3054 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwmr04 3D Schrodinger Suite 2020-1. 40 42 0 0 1 0 999 V2000 -2.2370 -1.3271 0.1439 O 0 0 0 0 0 0 -2.9244 -0.3381 -0.1969 C 0 0 0 0 0 0 -4.1245 -0.4346 -0.5439 O 0 5 0 0 0 0 -2.3029 1.0429 -0.1749 C 0 0 0 0 0 0 -3.1540 2.1553 -0.3281 C 0 0 0 0 0 0 -2.6701 3.4592 -0.3014 C 0 0 0 0 0 0 -1.3155 3.6890 -0.1104 C 0 0 0 0 0 0 -0.4467 2.6135 0.0338 C 0 0 0 0 0 0 -0.9068 1.2876 -0.0225 C 0 0 0 0 0 0 0.0228 0.2350 0.1204 N 0 0 0 0 0 0 1.4033 0.1177 -0.1169 C 0 0 0 0 0 0 2.0649 -0.9803 0.4375 C 0 0 0 0 0 0 3.4310 -1.1614 0.2321 C 0 0 0 0 0 0 4.1452 -0.2500 -0.5428 C 0 0 0 0 0 0 3.5051 0.8428 -1.1300 C 0 0 0 0 0 0 4.2900 1.6839 -1.8951 O 0 0 0 0 0 0 3.6921 2.8123 -2.5335 C 0 0 0 0 0 0 4.7243 3.6103 -3.3236 C 0 0 0 0 0 0 5.9363 3.0367 -3.7263 C 0 0 0 0 0 0 6.8557 3.7872 -4.4549 C 0 0 0 0 0 0 6.5633 5.1090 -4.7854 C 0 0 0 0 0 0 7.7033 6.0387 -5.6883 Cl 0 0 0 0 0 0 5.3563 5.6853 -4.3938 C 0 0 0 0 0 0 4.4371 4.9351 -3.6649 C 0 0 0 0 0 0 2.1263 1.0142 -0.9165 C 0 0 0 0 0 0 -4.2190 2.0266 -0.4607 H 0 0 0 0 0 0 -3.3495 4.2908 -0.4150 H 0 0 0 0 0 0 -0.9383 4.7000 -0.0670 H 0 0 0 0 0 0 0.5932 2.8358 0.2165 H 0 0 0 0 0 0 -0.3955 -0.6063 0.4942 H 0 0 0 0 0 0 1.5237 -1.6966 1.0396 H 0 0 0 0 0 0 3.9356 -2.0084 0.6728 H 0 0 0 0 0 0 5.2042 -0.3991 -0.6967 H 0 0 0 0 0 0 2.9098 2.4879 -3.2219 H 0 0 0 0 0 0 3.2405 3.4617 -1.7805 H 0 0 0 0 0 0 6.1731 2.0118 -3.4807 H 0 0 0 0 0 0 7.7908 3.3420 -4.7620 H 0 0 0 0 0 0 5.1308 6.7091 -4.6542 H 0 0 0 0 0 0 3.5017 5.3857 -3.3661 H 0 0 0 0 0 0 1.6100 1.8291 -1.3964 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwmr05 3D Schrodinger Suite 2020-1. 44 46 0 0 1 0 999 V2000 -4.5367 4.0434 -0.8800 O 0 0 0 0 0 0 -3.9861 5.0664 -0.4141 C 0 0 0 0 0 0 -4.3418 6.2268 -0.7261 O 0 5 0 0 0 0 -2.8557 4.9161 0.5833 C 0 0 0 0 0 0 -2.3941 6.0740 1.2404 C 0 0 0 0 0 0 -1.3738 6.0254 2.1846 C 0 0 0 0 0 0 -0.7887 4.8096 2.5065 C 0 0 0 0 0 0 -1.2142 3.6492 1.8705 C 0 0 0 0 0 0 -2.2208 3.6771 0.8913 C 0 0 0 0 0 0 -2.6099 2.4674 0.2764 N 0 0 0 0 0 0 -1.9782 1.2280 0.0732 C 0 0 0 0 0 0 -2.7822 0.1428 -0.2822 C 0 0 0 0 0 0 -2.2200 -1.1123 -0.5062 C 0 0 0 0 0 0 -0.8431 -1.2911 -0.3908 C 0 0 0 0 0 0 -0.0111 -0.2086 -0.0609 C 0 0 0 0 0 0 1.3632 -0.2864 0.0571 O 0 0 0 0 0 0 2.0095 -1.5412 -0.1396 C 0 0 0 0 0 0 3.5101 -1.3597 0.0167 C 0 0 0 0 0 0 4.1880 -1.9415 1.0911 C 0 0 0 0 0 0 5.5648 -1.7713 1.2242 C 0 0 0 0 0 0 6.2713 -1.0204 0.2850 C 0 0 0 0 0 0 5.6048 -0.4276 -0.8013 C 0 0 0 0 0 0 6.2210 0.3306 -1.7781 O 0 0 0 0 0 0 7.6276 0.5375 -1.7092 C 0 0 0 0 0 0 4.2238 -0.6060 -0.9202 C 0 0 0 0 0 0 -0.5914 1.0432 0.1612 C 0 0 0 0 0 0 -2.8310 7.0414 1.0360 H 0 0 0 0 0 0 -1.0477 6.9301 2.6761 H 0 0 0 0 0 0 -0.0104 4.7639 3.2539 H 0 0 0 0 0 0 -0.7599 2.7201 2.1780 H 0 0 0 0 0 0 -3.5610 2.4948 -0.0655 H 0 0 0 0 0 0 -3.8520 0.2645 -0.3773 H 0 0 0 0 0 0 -2.8524 -1.9469 -0.7701 H 0 0 0 0 0 0 -0.4389 -2.2756 -0.5707 H 0 0 0 0 0 0 1.6410 -2.2751 0.5802 H 0 0 0 0 0 0 1.8078 -1.9319 -1.1388 H 0 0 0 0 0 0 3.6518 -2.5246 1.8258 H 0 0 0 0 0 0 6.0855 -2.2218 2.0561 H 0 0 0 0 0 0 7.3366 -0.9087 0.4173 H 0 0 0 0 0 0 7.9423 1.1527 -2.5520 H 0 0 0 0 0 0 8.1739 -0.4053 -1.7671 H 0 0 0 0 0 0 7.9113 1.0607 -0.7949 H 0 0 0 0 0 0 3.7006 -0.1540 -1.7508 H 0 0 0 0 0 0 0.0620 1.8744 0.3766 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 2 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lwmr06 3D Schrodinger Suite 2020-1. 40 42 0 0 1 0 999 V2000 -1.9280 -1.1097 -0.1360 O 0 0 0 0 0 0 -2.5372 -0.1800 -0.7121 C 0 0 0 0 0 0 -3.5936 -0.3596 -1.3612 O 0 5 0 0 0 0 -2.0016 1.2323 -0.6103 C 0 0 0 0 0 0 -2.8502 2.2914 -0.9877 C 0 0 0 0 0 0 -2.4453 3.6198 -0.9057 C 0 0 0 0 0 0 -1.1770 3.9273 -0.4350 C 0 0 0 0 0 0 -0.3107 2.9047 -0.0656 C 0 0 0 0 0 0 -0.6854 1.5554 -0.1689 C 0 0 0 0 0 0 0.2363 0.5557 0.2096 N 0 0 0 0 0 0 1.6380 0.5030 0.3023 C 0 0 0 0 0 0 2.4879 1.4217 -0.3267 C 0 0 0 0 0 0 3.8705 1.3006 -0.2037 C 0 0 0 0 0 0 4.4162 0.2554 0.5385 C 0 0 0 0 0 0 3.5921 -0.6866 1.1565 C 0 0 0 0 0 0 4.2204 -1.6935 1.8637 O 0 0 0 0 0 0 3.4300 -2.6816 2.5218 C 0 0 0 0 0 0 4.3324 -3.6430 3.2809 C 0 0 0 0 0 0 5.3530 -3.1536 4.1044 C 0 0 0 0 0 0 6.1726 -4.0356 4.8097 C 0 0 0 0 0 0 5.9751 -5.4120 4.6984 C 0 0 0 0 0 0 4.9568 -5.9065 3.8831 C 0 0 0 0 0 0 4.7635 -7.2407 3.7775 F 0 0 0 0 0 0 4.1368 -5.0248 3.1775 C 0 0 0 0 0 0 2.1989 -0.5558 1.0229 C 0 0 0 0 0 0 -3.8537 2.1005 -1.3415 H 0 0 0 0 0 0 -3.1223 4.4101 -1.1946 H 0 0 0 0 0 0 -0.8660 4.9579 -0.3497 H 0 0 0 0 0 0 0.6525 3.1879 0.3292 H 0 0 0 0 0 0 -0.2185 -0.2981 0.5033 H 0 0 0 0 0 0 2.0970 2.2190 -0.9393 H 0 0 0 0 0 0 4.5199 2.0124 -0.6916 H 0 0 0 0 0 0 5.4895 0.1705 0.6267 H 0 0 0 0 0 0 2.7458 -2.2200 3.2362 H 0 0 0 0 0 0 2.8329 -3.2262 1.7873 H 0 0 0 0 0 0 5.5117 -2.0890 4.1996 H 0 0 0 0 0 0 6.9594 -3.6524 5.4429 H 0 0 0 0 0 0 6.6094 -6.0941 5.2451 H 0 0 0 0 0 0 3.3501 -5.4192 2.5506 H 0 0 0 0 0 0 1.5359 -1.2720 1.4856 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 1 3 -1 M END > agonist $$$$ lw19a 3D Schrodinger Suite 2020-1. 43 45 0 0 1 0 999 V2000 -2.3138 -1.1952 1.6926 O 0 0 0 0 0 0 -3.0881 -0.4967 0.6608 S 0 0 0 0 0 0 -2.3803 1.1532 0.4865 C 0 0 0 0 0 0 -0.9959 1.3549 0.3095 C 0 0 0 0 0 0 -0.1283 0.2486 0.2368 N 0 0 0 0 0 0 1.2528 0.0934 0.4446 C 0 0 0 0 0 0 1.8521 -1.0752 -0.0307 C 0 0 0 0 0 0 3.2157 -1.2959 0.1517 C 0 0 0 0 0 0 3.9894 -0.3526 0.8244 C 0 0 0 0 0 0 3.4122 0.8130 1.3315 C 0 0 0 0 0 0 4.2535 1.6816 1.9997 O 0 0 0 0 0 0 3.7250 2.8916 2.5411 C 0 0 0 0 0 0 4.8243 3.6817 3.2389 C 0 0 0 0 0 0 5.7962 3.0235 4.0001 C 0 0 0 0 0 0 6.7903 3.7554 4.6445 C 0 0 0 0 0 0 6.8088 5.1437 4.5303 C 0 0 0 0 0 0 5.8413 5.8071 3.7791 C 0 0 0 0 0 0 4.8468 5.0757 3.1349 C 0 0 0 0 0 0 2.0354 1.0244 1.1418 C 0 0 0 0 0 0 -0.5187 2.6645 0.1482 C 0 0 0 0 0 0 -1.3854 3.7540 0.1997 C 0 0 0 0 0 0 -2.7468 3.5499 0.4002 C 0 0 0 0 0 0 -3.2423 2.2559 0.5375 C 0 0 0 0 0 0 -2.7704 -1.2873 -0.8729 N 0 0 0 0 0 0 -4.5434 -0.3568 0.7856 O 0 0 0 0 0 0 -0.5863 -0.5999 -0.0616 H 0 0 0 0 0 0 1.2655 -1.8171 -0.5536 H 0 0 0 0 0 0 3.6723 -2.1983 -0.2272 H 0 0 0 0 0 0 5.0458 -0.5329 0.9612 H 0 0 0 0 0 0 2.9415 2.6787 3.2704 H 0 0 0 0 0 0 3.2890 3.4918 1.7397 H 0 0 0 0 0 0 5.7827 1.9472 4.0944 H 0 0 0 0 0 0 7.5428 3.2493 5.2312 H 0 0 0 0 0 0 7.5794 5.7112 5.0309 H 0 0 0 0 0 0 5.8621 6.8838 3.6974 H 0 0 0 0 0 0 4.0965 5.5946 2.5559 H 0 0 0 0 0 0 1.5682 1.8987 1.5640 H 0 0 0 0 0 0 0.5240 2.8583 -0.0500 H 0 0 0 0 0 0 -1.0019 4.7557 0.0741 H 0 0 0 0 0 0 -3.4200 4.3936 0.4392 H 0 0 0 0 0 0 -4.3041 2.1221 0.6822 H 0 0 0 0 0 0 -1.7806 -1.4571 -1.0685 H 0 0 0 0 0 0 -3.2765 -0.8884 -1.6678 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 2 0 0 0 3 23 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 19 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > agonist $$$$ lw50 3D Schrodinger Suite 2020-1. 33 34 0 0 1 0 999 V2000 1.3130 -2.6697 0.3066 O 0 0 0 0 0 0 0.0800 -2.6150 0.3172 C 0 0 0 0 0 0 -0.6926 -3.6868 0.6416 O 0 0 0 0 0 0 -0.1102 -4.9353 0.9904 C 0 0 0 0 0 0 -0.7230 -1.3719 -0.0280 C 0 0 0 0 0 0 -0.1249 -0.1447 -0.4299 C 0 0 0 0 0 0 1.2762 0.0017 -0.5117 N 0 0 0 0 0 0 2.1184 0.8668 -1.2320 C 0 0 0 0 0 0 3.4567 0.9465 -0.8385 C 0 0 0 0 0 0 4.3482 1.7733 -1.5201 C 0 0 0 0 0 0 3.9108 2.5205 -2.6120 C 0 0 0 0 0 0 2.5804 2.4391 -3.0387 C 0 0 0 0 0 0 2.1117 3.2462 -4.2489 C 0 0 0 0 0 0 0.7925 3.4469 -4.2317 F 0 0 0 0 0 0 2.7081 4.4391 -4.2884 F 0 0 0 0 0 0 2.4212 2.5794 -5.3605 F 0 0 0 0 0 0 1.6932 1.6041 -2.3463 C 0 0 0 0 0 0 -0.9439 0.9642 -0.6947 C 0 0 0 0 0 0 -2.3286 0.8765 -0.6124 C 0 0 0 0 0 0 -2.9223 -0.3233 -0.2483 C 0 0 0 0 0 0 -2.1303 -1.4290 0.0441 C 0 0 0 0 0 0 -0.8939 -5.6615 1.2058 H 0 0 0 0 0 0 0.4992 -5.3252 0.1737 H 0 0 0 0 0 0 0.5180 -4.8399 1.8773 H 0 0 0 0 0 0 1.7753 -0.6271 0.1014 H 0 0 0 0 0 0 3.8130 0.3714 0.0043 H 0 0 0 0 0 0 5.3790 1.8323 -1.2033 H 0 0 0 0 0 0 4.6137 3.1541 -3.1336 H 0 0 0 0 0 0 0.6796 1.5115 -2.7043 H 0 0 0 0 0 0 -0.5190 1.9249 -0.9411 H 0 0 0 0 0 0 -2.9396 1.7422 -0.8217 H 0 0 0 0 0 0 -3.9980 -0.3955 -0.1808 H 0 0 0 0 0 0 -2.6475 -2.3323 0.3338 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > agonist $$$$ lw208 3D Schrodinger Suite 2020-1. 31 32 0 0 1 0 999 V2000 1.2121 -2.3322 1.1314 O 0 0 0 0 0 0 0.0466 -2.4432 0.7536 C 0 0 0 0 0 0 -0.5564 -3.6379 0.7606 N 0 0 0 0 0 0 -0.7672 -1.2566 0.2493 C 0 0 0 0 0 0 -0.1673 -0.0740 -0.2655 C 0 0 0 0 0 0 1.2347 0.0654 -0.3439 N 0 0 0 0 0 0 2.0860 0.8582 -1.1331 C 0 0 0 0 0 0 3.4162 0.9866 -0.7253 C 0 0 0 0 0 0 4.3164 1.7454 -1.4713 C 0 0 0 0 0 0 3.8958 2.3748 -2.6412 C 0 0 0 0 0 0 2.5739 2.2425 -3.0811 C 0 0 0 0 0 0 2.1286 2.9232 -4.3748 C 0 0 0 0 0 0 0.8014 3.0426 -4.4475 F 0 0 0 0 0 0 2.6571 4.1445 -4.4719 F 0 0 0 0 0 0 2.5414 2.1964 -5.4130 F 0 0 0 0 0 0 1.6780 1.4757 -2.3240 C 0 0 0 0 0 0 -0.9892 0.9921 -0.6640 C 0 0 0 0 0 0 -2.3753 0.8973 -0.6046 C 0 0 0 0 0 0 -2.9682 -0.2652 -0.1317 C 0 0 0 0 0 0 -2.1734 -1.3250 0.2941 C 0 0 0 0 0 0 -1.5092 -3.7312 0.4415 H 0 0 0 0 0 0 -0.0556 -4.4543 1.0795 H 0 0 0 0 0 0 1.7244 -0.4939 0.3405 H 0 0 0 0 0 0 3.7588 0.5040 0.1792 H 0 0 0 0 0 0 5.3407 1.8439 -1.1434 H 0 0 0 0 0 0 4.6046 2.9578 -3.2116 H 0 0 0 0 0 0 0.6711 1.3401 -2.6875 H 0 0 0 0 0 0 -0.5662 1.9252 -1.0029 H 0 0 0 0 0 0 -2.9883 1.7297 -0.9174 H 0 0 0 0 0 0 -4.0444 -0.3413 -0.0808 H 0 0 0 0 0 0 -2.6782 -2.2005 0.6763 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > agonist $$$$ lw231 3D Schrodinger Suite 2020-1. 29 30 0 0 1 0 999 V2000 -3.4576 -2.1511 -1.1095 Cl 0 0 0 0 0 0 -2.4005 -0.8933 -0.5811 C 0 0 0 0 0 0 -1.0209 -1.0817 -0.6137 C 0 0 0 0 0 0 -0.1407 -0.0721 -0.1949 C 0 0 0 0 0 0 1.2539 -0.2903 -0.2145 N 0 0 0 0 0 0 2.0944 -1.1640 -0.9359 C 0 0 0 0 0 0 3.3924 -1.5077 -0.4648 C 0 0 0 0 0 0 3.9692 -0.9867 0.8480 C 0 0 0 0 0 0 5.2190 -1.4466 1.1540 O 0 0 0 0 0 0 3.3719 -0.2081 1.5902 O 0 0 0 0 0 0 4.1754 -2.3747 -1.2515 C 0 0 0 0 0 0 3.7150 -2.8748 -2.4654 C 0 0 0 0 0 0 2.4589 -2.5128 -2.9311 C 0 0 0 0 0 0 1.6617 -1.6604 -2.1756 C 0 0 0 0 0 0 -0.6785 1.1393 0.3026 C 0 0 0 0 0 0 0.1843 2.2577 0.7993 C 0 0 0 0 0 0 -0.2340 3.3309 1.2347 O 0 0 0 0 0 0 -2.0713 1.3128 0.3283 C 0 0 0 0 0 0 -2.9255 0.3069 -0.1148 C 0 0 0 0 0 0 -0.6460 -2.0372 -0.9476 H 0 0 0 0 0 0 1.7574 0.2785 0.4514 H 0 0 0 0 0 0 5.5408 -1.0916 1.9853 H 0 0 0 0 0 0 5.1648 -2.6780 -0.9404 H 0 0 0 0 0 0 4.3388 -3.5354 -3.0495 H 0 0 0 0 0 0 2.1050 -2.8848 -3.8813 H 0 0 0 0 0 0 0.7057 -1.3733 -2.5864 H 0 0 0 0 0 0 1.2572 2.0707 0.7565 H 0 0 0 0 0 0 -2.5109 2.2301 0.6947 H 0 0 0 0 0 0 -3.9947 0.4584 -0.0861 H 0 0 0 0 0 0 1 2 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 22 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > agonist $$$$ lw253 3D Schrodinger Suite 2020-1. 36 37 0 0 1 0 999 V2000 1.2593 -2.5824 0.9001 O 0 0 0 0 0 0 0.1837 -2.5016 0.3081 C 0 0 0 0 0 0 -0.3955 -3.5679 -0.3194 O 0 0 0 0 0 0 -0.6060 -1.2094 0.2078 C 0 0 0 0 0 0 0.0073 0.0704 0.1114 C 0 0 0 0 0 0 1.4167 0.1421 0.0063 N 0 0 0 0 0 0 2.2400 0.7977 -0.9250 C 0 0 0 0 0 0 3.6201 0.7878 -0.7107 C 0 0 0 0 0 0 4.4783 1.4231 -1.6070 C 0 0 0 0 0 0 3.9620 2.0694 -2.7290 C 0 0 0 0 0 0 2.5835 2.0790 -2.9704 C 0 0 0 0 0 0 2.0295 2.7929 -4.2024 C 0 0 0 0 0 0 0.7182 3.0217 -4.1037 F 0 0 0 0 0 0 2.6394 3.9664 -4.3775 F 0 0 0 0 0 0 2.2432 2.0358 -5.2784 F 0 0 0 0 0 0 1.7311 1.4301 -2.0678 C 0 0 0 0 0 0 -0.8092 1.2375 0.1066 C 0 0 0 0 0 0 -0.2681 2.6408 0.1990 C 0 0 0 0 0 0 -0.9944 3.5256 -0.5313 O 0 0 0 0 0 0 -0.5998 4.8866 -0.6306 C 0 0 0 0 0 0 0.7795 2.9356 0.7807 O 0 0 0 0 0 0 -2.2046 1.0926 0.1166 C 0 0 0 0 0 0 -2.7963 -0.1604 0.1669 C 0 0 0 0 0 0 -2.0045 -1.2968 0.2291 C 0 0 0 0 0 0 0.1321 -4.3654 -0.2396 H 0 0 0 0 0 0 1.9135 -0.4516 0.6549 H 0 0 0 0 0 0 4.0347 0.2941 0.1568 H 0 0 0 0 0 0 5.5437 1.4162 -1.4306 H 0 0 0 0 0 0 4.6381 2.5601 -3.4144 H 0 0 0 0 0 0 0.6681 1.4166 -2.2579 H 0 0 0 0 0 0 -1.3070 5.4321 -1.2555 H 0 0 0 0 0 0 -0.5776 5.3608 0.3518 H 0 0 0 0 0 0 0.3900 4.9742 -1.0815 H 0 0 0 0 0 0 -2.8572 1.9547 0.1195 H 0 0 0 0 0 0 -3.8725 -0.2494 0.1862 H 0 0 0 0 0 0 -2.5006 -2.2548 0.3002 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 1 0 0 0 18 21 2 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > agonist $$$$ lw271 3D Schrodinger Suite 2020-1. 39 41 0 0 1 0 999 V2000 -1.8117 -1.1953 0.4349 O 0 0 0 0 0 0 -2.4857 -0.2053 0.7156 C 0 0 0 0 0 0 -3.7806 -0.3206 1.1365 O 0 0 0 0 0 0 -1.9605 1.2242 0.6248 C 0 0 0 0 0 0 -0.6323 1.5421 0.2242 C 0 0 0 0 0 0 0.2888 0.5398 -0.1458 N 0 0 0 0 0 0 1.6928 0.4753 -0.1680 C 0 0 0 0 0 0 2.2823 -0.5658 -0.8893 C 0 0 0 0 0 0 3.6718 -0.6995 -0.9403 C 0 0 0 0 0 0 4.2716 -1.7826 -1.7054 C 0 0 0 0 0 0 4.7600 -2.6981 -2.3500 C 0 0 0 0 0 0 5.3330 -3.8119 -3.1248 C 0 0 0 0 0 0 4.9222 -3.9636 -4.5744 C 0 0 0 0 0 0 6.3115 -3.4868 -4.2335 C 0 0 0 0 0 0 4.4818 0.2079 -0.2533 C 0 0 0 0 0 0 3.9093 1.2439 0.4949 C 0 0 0 0 0 0 4.7796 2.2317 1.2707 C 0 0 0 0 0 0 4.2857 2.4310 2.4938 F 0 0 0 0 0 0 6.0374 1.8047 1.3992 F 0 0 0 0 0 0 4.7980 3.3962 0.6225 F 0 0 0 0 0 0 2.5152 1.3660 0.5349 C 0 0 0 0 0 0 -0.2475 2.8892 0.1366 C 0 0 0 0 0 0 -1.1243 3.9149 0.4716 C 0 0 0 0 0 0 -2.4122 3.6117 0.8902 C 0 0 0 0 0 0 -2.8244 2.2848 0.9603 C 0 0 0 0 0 0 -4.0661 -1.2357 1.1796 H 0 0 0 0 0 0 -0.1574 -0.2954 -0.4974 H 0 0 0 0 0 0 1.6541 -1.2696 -1.4194 H 0 0 0 0 0 0 5.4992 -4.7171 -2.5401 H 0 0 0 0 0 0 4.2115 -3.2579 -5.0073 H 0 0 0 0 0 0 4.7900 -4.9718 -4.9678 H 0 0 0 0 0 0 7.1551 -4.1601 -4.3872 H 0 0 0 0 0 0 6.5761 -2.4462 -4.4280 H 0 0 0 0 0 0 5.5574 0.1043 -0.2948 H 0 0 0 0 0 0 2.0828 2.1467 1.1421 H 0 0 0 0 0 0 0.7316 3.1669 -0.2222 H 0 0 0 0 0 0 -0.8067 4.9445 0.3969 H 0 0 0 0 0 0 -3.0971 4.4052 1.1507 H 0 0 0 0 0 0 -3.8402 2.1034 1.2808 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 2 0 0 0 10 11 3 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > agonist $$$$ lw273 3D Schrodinger Suite 2020-1. 44 46 0 0 1 0 999 V2000 -2.4504 3.7771 -1.4476 O 0 0 0 0 0 0 -3.1971 3.3138 -0.5882 C 0 0 0 0 0 0 -4.0536 4.0738 0.1547 O 0 0 0 0 0 0 -3.2485 1.8440 -0.2700 C 0 0 0 0 0 0 -2.1083 1.0205 -0.0674 C 0 0 0 0 0 0 -0.7306 1.2790 0.0100 N 0 0 0 0 0 0 -0.1106 2.5451 -0.0261 C 0 0 0 0 0 0 0.7297 2.8881 -1.0899 C 0 0 0 0 0 0 1.3458 4.1381 -1.1112 C 0 0 0 0 0 0 1.1297 5.0432 -0.0718 C 0 0 0 0 0 0 0.2969 4.7071 1.0037 C 0 0 0 0 0 0 0.0597 5.6980 2.1418 C 0 0 0 0 0 0 -0.1583 5.0685 3.2981 F 0 0 0 0 0 0 1.1035 6.5126 2.3070 F 0 0 0 0 0 0 -1.0119 6.4365 1.8540 F 0 0 0 0 0 0 -0.3181 3.4491 1.0212 C 0 0 0 0 0 0 -2.2517 -0.3923 0.1213 C 0 0 0 0 0 0 -0.9453 -0.9398 0.2546 C 0 0 0 0 0 0 -0.0318 0.0907 0.1947 C 0 0 0 0 0 0 1.4891 0.0601 0.3262 C 0 0 0 0 0 0 2.0601 -1.3142 0.7272 C 0 0 0 0 0 0 3.5914 -1.2997 0.8806 C 0 0 0 0 0 0 4.1666 -2.6628 1.2875 C 0 0 0 0 0 0 -3.5289 -0.9684 0.1413 C 0 0 0 0 0 0 -4.6399 -0.1530 -0.0217 C 0 0 0 0 0 0 -4.4984 1.2126 -0.2243 C 0 0 0 0 0 0 -3.9986 5.0058 -0.0672 H 0 0 0 0 0 0 0.8984 2.1957 -1.9021 H 0 0 0 0 0 0 1.9895 4.4075 -1.9356 H 0 0 0 0 0 0 1.6117 6.0093 -0.1095 H 0 0 0 0 0 0 -0.9658 3.1752 1.8424 H 0 0 0 0 0 0 -0.6927 -1.9793 0.4018 H 0 0 0 0 0 0 1.8103 0.7955 1.0656 H 0 0 0 0 0 0 1.9483 0.3649 -0.6146 H 0 0 0 0 0 0 1.7815 -2.0576 -0.0215 H 0 0 0 0 0 0 1.6087 -1.6356 1.6676 H 0 0 0 0 0 0 3.8773 -0.5564 1.6264 H 0 0 0 0 0 0 4.0508 -0.9841 -0.0571 H 0 0 0 0 0 0 5.2507 -2.6114 1.3922 H 0 0 0 0 0 0 3.7576 -2.9959 2.2418 H 0 0 0 0 0 0 3.9424 -3.4259 0.5416 H 0 0 0 0 0 0 -3.6535 -2.0317 0.2843 H 0 0 0 0 0 0 -5.6285 -0.5884 -0.0060 H 0 0 0 0 0 0 -5.3992 1.7926 -0.3710 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 4 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 24 2 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > agonist $$$$ lw306 3D Schrodinger Suite 2020-1. 34 36 0 0 1 0 999 V2000 1.4192 -5.7076 -0.6267 O 0 0 0 0 0 0 1.1275 -4.3709 -0.6107 C 0 0 0 0 0 0 1.9472 -3.4698 -1.1010 N 0 0 0 0 0 0 1.3212 -2.2360 -0.9163 O 0 0 0 0 0 0 0.1278 -2.4301 -0.2961 C 0 0 0 0 0 0 -0.7284 -1.2359 -0.0075 C 0 0 0 0 0 0 -0.2282 0.0379 0.3412 C 0 0 0 0 0 0 1.1619 0.2456 0.4335 N 0 0 0 0 0 0 1.9545 1.2007 1.0931 C 0 0 0 0 0 0 1.4808 2.0046 2.1383 C 0 0 0 0 0 0 2.3253 2.9224 2.7608 C 0 0 0 0 0 0 3.6529 3.0381 2.3538 C 0 0 0 0 0 0 4.1522 2.2299 1.3266 C 0 0 0 0 0 0 5.6142 2.3625 0.9027 C 0 0 0 0 0 0 5.9946 1.3866 0.0759 F 0 0 0 0 0 0 5.7863 3.5276 0.2783 F 0 0 0 0 0 0 6.4088 2.3289 1.9735 F 0 0 0 0 0 0 3.2947 1.3099 0.7081 C 0 0 0 0 0 0 -1.1335 1.0893 0.5508 C 0 0 0 0 0 0 -2.5077 0.8794 0.4613 C 0 0 0 0 0 0 -2.9982 -0.3845 0.1507 C 0 0 0 0 0 0 -2.1132 -1.4331 -0.0858 C 0 0 0 0 0 0 -0.0282 -3.7880 -0.1006 C 0 0 0 0 0 0 0.7089 -6.2157 -0.2289 H 0 0 0 0 0 0 1.6959 -0.3958 -0.1357 H 0 0 0 0 0 0 0.4696 1.9128 2.5026 H 0 0 0 0 0 0 1.9527 3.5384 3.5658 H 0 0 0 0 0 0 4.2971 3.7532 2.8449 H 0 0 0 0 0 0 3.6684 0.6787 -0.0859 H 0 0 0 0 0 0 -0.7881 2.0897 0.7592 H 0 0 0 0 0 0 -3.1916 1.6990 0.6258 H 0 0 0 0 0 0 -4.0634 -0.5495 0.0816 H 0 0 0 0 0 0 -2.5151 -2.4035 -0.3408 H 0 0 0 0 0 0 -0.8679 -4.2902 0.3558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 2 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > agonist $$$$ lw308 3D Schrodinger Suite 2020-1. 44 45 0 0 1 0 999 V2000 -6.2976 0.0448 1.5143 O 0 0 0 0 0 0 -6.9551 -0.7111 0.8005 C 0 0 0 0 0 0 -8.2597 -1.0032 1.0833 O 0 0 0 0 0 0 -6.3983 -1.3859 -0.4492 C 0 0 0 0 0 0 -7.2437 -2.2293 -1.1963 C 0 0 0 0 0 0 -6.8030 -2.8671 -2.3515 C 0 0 0 0 0 0 -5.5039 -2.6704 -2.7974 C 0 0 0 0 0 0 -4.6445 -1.8468 -2.0793 C 0 0 0 0 0 0 -5.0584 -1.2125 -0.8971 C 0 0 0 0 0 0 -4.1530 -0.3705 -0.2172 N 0 0 0 0 0 0 -2.7501 -0.3124 -0.1514 C 0 0 0 0 0 0 -2.1721 0.8544 0.3462 C 0 0 0 0 0 0 -0.7887 0.9717 0.4457 C 0 0 0 0 0 0 0.0446 -0.0836 0.0630 C 0 0 0 0 0 0 1.4861 0.1144 0.1890 C 0 0 0 0 0 0 2.6942 0.2682 0.2826 C 0 0 0 0 0 0 4.1551 0.4347 0.3872 C 0 0 0 0 0 0 4.8961 -0.7007 1.1258 C 0 0 0 0 0 0 4.5218 -0.8545 2.6147 C 0 0 0 0 0 0 5.3358 -1.9441 3.3255 C 0 0 0 0 0 0 -0.5209 -1.2859 -0.4188 C 0 0 0 0 0 0 0.3423 -2.4908 -0.8352 C 0 0 0 0 0 0 -0.3848 -3.5273 -1.2577 F 0 0 0 0 0 0 1.1610 -2.1437 -1.8293 F 0 0 0 0 0 0 1.0738 -2.9079 0.1993 F 0 0 0 0 0 0 -1.9187 -1.3799 -0.5118 C 0 0 0 0 0 0 -8.5657 -0.5583 1.8766 H 0 0 0 0 0 0 -8.2671 -2.4074 -0.8988 H 0 0 0 0 0 0 -7.4744 -3.5051 -2.9069 H 0 0 0 0 0 0 -5.1643 -3.1477 -3.7049 H 0 0 0 0 0 0 -3.6550 -1.6880 -2.4798 H 0 0 0 0 0 0 -4.6112 0.3684 0.2972 H 0 0 0 0 0 0 -2.7929 1.6855 0.6497 H 0 0 0 0 0 0 -0.3727 1.8952 0.8247 H 0 0 0 0 0 0 4.3423 1.3905 0.8779 H 0 0 0 0 0 0 4.5381 0.5246 -0.6298 H 0 0 0 0 0 0 5.9683 -0.5129 1.0507 H 0 0 0 0 0 0 4.7256 -1.6467 0.6084 H 0 0 0 0 0 0 3.4607 -1.0887 2.7107 H 0 0 0 0 0 0 4.6726 0.0956 3.1291 H 0 0 0 0 0 0 5.0488 -2.0220 4.3746 H 0 0 0 0 0 0 5.1763 -2.9200 2.8655 H 0 0 0 0 0 0 6.4040 -1.7274 3.2903 H 0 0 0 0 0 0 -2.3624 -2.3059 -0.8423 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 26 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 44 1 0 0 0 M END > agonist $$$$ lw310 3D Schrodinger Suite 2020-1. 35 36 0 0 1 0 999 V2000 -1.9137 -1.1197 1.1821 O 0 0 0 0 0 0 -2.5785 -0.0846 1.1973 C 0 0 0 0 0 0 -3.8736 -0.0755 1.6334 O 0 0 0 0 0 0 -2.0418 1.2680 0.7393 C 0 0 0 0 0 0 -2.8969 2.3863 0.7875 C 0 0 0 0 0 0 -2.4738 3.6467 0.3779 C 0 0 0 0 0 0 -1.1837 3.8211 -0.1023 C 0 0 0 0 0 0 -0.3162 2.7364 -0.1613 C 0 0 0 0 0 0 -0.7117 1.4605 0.2707 C 0 0 0 0 0 0 0.2007 0.3887 0.1724 N 0 0 0 0 0 0 1.6041 0.3096 0.1603 C 0 0 0 0 0 0 2.1813 -0.8823 -0.2746 C 0 0 0 0 0 0 3.5652 -1.0310 -0.2989 C 0 0 0 0 0 0 4.4005 0.0063 0.1264 C 0 0 0 0 0 0 5.8425 -0.2217 0.0701 C 0 0 0 0 0 0 7.0502 -0.3997 0.0269 C 0 0 0 0 0 0 8.5060 -0.5960 -0.0185 C 0 0 0 0 0 0 3.8360 1.2146 0.5947 C 0 0 0 0 0 0 4.7008 2.3861 1.0944 C 0 0 0 0 0 0 3.9750 3.4330 1.4930 F 0 0 0 0 0 0 5.4446 1.9949 2.1302 F 0 0 0 0 0 0 5.5072 2.8059 0.1187 F 0 0 0 0 0 0 2.4377 1.3416 0.6085 C 0 0 0 0 0 0 -4.1676 -0.9459 1.9105 H 0 0 0 0 0 0 -3.9143 2.3023 1.1419 H 0 0 0 0 0 0 -3.1522 4.4860 0.4235 H 0 0 0 0 0 0 -0.8577 4.7942 -0.4388 H 0 0 0 0 0 0 0.6642 2.9042 -0.5799 H 0 0 0 0 0 0 -0.2532 -0.5052 0.0485 H 0 0 0 0 0 0 1.5590 -1.7013 -0.6065 H 0 0 0 0 0 0 3.9795 -1.9655 -0.6521 H 0 0 0 0 0 0 8.7339 -1.6604 -0.0758 H 0 0 0 0 0 0 8.9190 -0.0943 -0.8935 H 0 0 0 0 0 0 8.9621 -0.1805 0.8800 H 0 0 0 0 0 0 1.9963 2.2443 1.0006 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 35 1 0 0 0 M END > agonist $$$$ lw317 3D Schrodinger Suite 2020-1. 49 50 0 0 1 0 999 V2000 -0.8291 0.2630 0.6996 O 0 0 0 0 0 0 -0.0520 -0.4456 0.0571 C 0 0 0 0 0 0 -0.4238 -1.5650 -0.5900 N 0 0 0 0 0 0 -1.7838 -2.0962 -0.6423 C 0 0 0 0 0 0 -2.2247 -2.8023 0.6547 C 0 0 0 0 0 0 -3.6128 -3.4568 0.5386 C 0 0 0 0 0 0 -4.0632 -4.1439 1.8396 C 0 0 0 0 0 0 -5.4402 -4.8102 1.7180 C 0 0 0 0 0 0 1.4232 -0.1263 0.0150 C 0 0 0 0 0 0 2.0653 0.0952 1.2407 C 0 0 0 0 0 0 3.4317 0.3486 1.3040 C 0 0 0 0 0 0 4.1938 0.4020 0.1354 C 0 0 0 0 0 0 5.5831 0.6191 0.1278 N 0 0 0 0 0 0 6.4938 1.1230 1.0807 C 0 0 0 0 0 0 7.8796 0.8012 1.0329 C 0 0 0 0 0 0 8.4873 -0.1227 -0.0181 C 0 0 0 0 0 0 9.8320 -0.3334 0.1039 O 0 0 0 0 0 0 7.8345 -0.6489 -0.9183 O 0 0 0 0 0 0 8.7249 1.3604 2.0110 C 0 0 0 0 0 0 8.2383 2.2180 2.9924 C 0 0 0 0 0 0 6.8909 2.5485 3.0160 C 0 0 0 0 0 0 6.0311 2.0108 2.0649 C 0 0 0 0 0 0 3.5627 0.1815 -1.0894 C 0 0 0 0 0 0 2.1822 -0.0592 -1.1830 C 0 0 0 0 0 0 1.5734 -0.2143 -2.5912 C 0 0 0 0 0 0 2.3515 0.3213 -3.5345 F 0 0 0 0 0 0 1.4524 -1.5125 -2.8687 F 0 0 0 0 0 0 0.3769 0.3651 -2.6977 F 0 0 0 0 0 0 0.2778 -2.0809 -1.1012 H 0 0 0 0 0 0 -1.8328 -2.8045 -1.4701 H 0 0 0 0 0 0 -2.4974 -1.3151 -0.9126 H 0 0 0 0 0 0 -2.2352 -2.0823 1.4744 H 0 0 0 0 0 0 -1.4890 -3.5624 0.9226 H 0 0 0 0 0 0 -3.5998 -4.1887 -0.2705 H 0 0 0 0 0 0 -4.3472 -2.7011 0.2560 H 0 0 0 0 0 0 -4.0909 -3.4130 2.6487 H 0 0 0 0 0 0 -3.3281 -4.8952 2.1313 H 0 0 0 0 0 0 -5.7266 -5.2856 2.6565 H 0 0 0 0 0 0 -6.2117 -4.0814 1.4676 H 0 0 0 0 0 0 -5.4410 -5.5787 0.9443 H 0 0 0 0 0 0 1.5106 0.0455 2.1676 H 0 0 0 0 0 0 3.8857 0.4654 2.2757 H 0 0 0 0 0 0 6.0258 0.3539 -0.7406 H 0 0 0 0 0 0 10.1693 -0.9205 -0.5759 H 0 0 0 0 0 0 9.7835 1.1449 2.0304 H 0 0 0 0 0 0 8.9104 2.6348 3.7279 H 0 0 0 0 0 0 6.5130 3.2289 3.7648 H 0 0 0 0 0 0 4.9991 2.3244 2.0915 H 0 0 0 0 0 0 4.1617 0.2145 -1.9887 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > agonist $$$$ lw341 3D Schrodinger Suite 2020-1. 40 43 0 0 1 0 999 V2000 -1.8779 -2.2236 2.6626 F 0 0 0 0 0 0 -2.3978 -2.0962 1.4407 C 0 0 0 0 0 0 -1.9419 -0.7789 0.8161 C 0 0 0 0 0 0 -0.5968 -0.6153 0.6889 N 0 0 0 0 0 0 -0.1621 0.5455 0.1388 C 0 0 0 0 0 0 1.2334 0.6789 0.0581 N 0 0 0 0 0 0 2.1098 1.6092 -0.5399 C 0 0 0 0 0 0 3.4857 1.5727 -0.2127 C 0 0 0 0 0 0 4.1030 0.5860 0.7387 C 0 0 0 0 0 0 3.7572 -0.6726 0.8910 N 0 0 0 0 0 0 4.6023 -1.1883 1.8710 N 0 0 0 0 0 0 5.4722 -0.2101 2.3106 N 0 0 0 0 0 0 5.1408 0.8660 1.5959 N 0 0 0 0 0 0 4.3547 2.5055 -0.7974 C 0 0 0 0 0 0 3.8852 3.4552 -1.6997 C 0 0 0 0 0 0 2.5367 3.4830 -2.0352 C 0 0 0 0 0 0 1.6579 2.5671 -1.4628 C 0 0 0 0 0 0 -0.9759 1.5504 -0.2793 N 0 0 0 0 0 0 -2.3244 1.3821 -0.1594 C 0 0 0 0 0 0 -3.1896 2.5135 -0.6320 C 0 0 0 0 0 0 -4.5357 2.2970 -0.9679 C 0 0 0 0 0 0 -5.3433 3.3424 -1.4082 C 0 0 0 0 0 0 -4.8138 4.6235 -1.5202 C 0 0 0 0 0 0 -3.4829 4.8651 -1.1971 C 0 0 0 0 0 0 -2.6786 3.8170 -0.7580 C 0 0 0 0 0 0 -2.8475 0.2063 0.4016 C 0 0 0 0 0 0 -1.9846 -3.1191 0.6908 F 0 0 0 0 0 0 -3.7263 -2.1691 1.5458 F 0 0 0 0 0 0 1.7224 -0.0720 0.5249 H 0 0 0 0 0 0 5.6057 1.7571 1.6946 H 0 0 0 0 0 0 5.4094 2.4957 -0.5627 H 0 0 0 0 0 0 4.5684 4.1637 -2.1445 H 0 0 0 0 0 0 2.1707 4.2118 -2.7434 H 0 0 0 0 0 0 0.6273 2.6187 -1.7723 H 0 0 0 0 0 0 -4.9726 1.3119 -0.9046 H 0 0 0 0 0 0 -6.3762 3.1586 -1.6645 H 0 0 0 0 0 0 -5.4392 5.4352 -1.8618 H 0 0 0 0 0 0 -3.0752 5.8613 -1.2860 H 0 0 0 0 0 0 -1.6494 4.0323 -0.5093 H 0 0 0 0 0 0 -3.9103 0.0624 0.5241 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 26 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 26 2 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > agonist $$$$ lwph005 3D Schrodinger Suite 2020-1. 33 35 0 0 1 0 999 V2000 -2.8571 -2.8409 1.8466 F 0 0 0 0 0 0 -3.4122 -2.1049 0.8815 C 0 0 0 0 0 0 -2.4266 -1.0948 0.2949 C 0 0 0 0 0 0 -1.0436 -1.2793 0.4254 C 0 0 0 0 0 0 -0.1392 -0.3497 -0.1074 C 0 0 0 0 0 0 1.2563 -0.4924 -0.0203 N 0 0 0 0 0 0 2.0987 -1.2696 0.7987 C 0 0 0 0 0 0 3.4165 -1.5593 0.3796 C 0 0 0 0 0 0 4.0106 -1.0868 -0.9142 C 0 0 0 0 0 0 3.8497 0.1230 -1.5670 C 0 0 0 0 0 0 4.5751 0.1439 -2.7124 O 0 0 0 0 0 0 5.2398 -1.0752 -2.8285 N 0 0 0 0 0 0 4.8919 -1.7620 -1.7649 C 0 0 0 0 0 0 4.2399 -2.3422 1.2006 C 0 0 0 0 0 0 3.7847 -2.8138 2.4291 C 0 0 0 0 0 0 2.4991 -2.5020 2.8575 C 0 0 0 0 0 0 1.6652 -1.7319 2.0505 C 0 0 0 0 0 0 -0.6357 0.7537 -0.8063 C 0 0 0 0 0 0 -2.0093 0.9467 -0.9430 C 0 0 0 0 0 0 -2.9008 0.0292 -0.3907 C 0 0 0 0 0 0 -3.8229 -2.9233 -0.0870 F 0 0 0 0 0 0 -4.4764 -1.4867 1.3968 F 0 0 0 0 0 0 -0.6821 -2.1692 0.9163 H 0 0 0 0 0 0 1.7631 0.1252 -0.6367 H 0 0 0 0 0 0 3.2862 1.0180 -1.3484 H 0 0 0 0 0 0 5.2740 -2.7596 -1.6054 H 0 0 0 0 0 0 5.2485 -2.5823 0.8963 H 0 0 0 0 0 0 4.4337 -3.4098 3.0536 H 0 0 0 0 0 0 2.1501 -2.8500 3.8186 H 0 0 0 0 0 0 0.6871 -1.4808 2.4304 H 0 0 0 0 0 0 0.0416 1.4743 -1.2425 H 0 0 0 0 0 0 -2.3827 1.8066 -1.4791 H 0 0 0 0 0 0 -3.9630 0.1891 -0.5072 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > agonist $$$$ lwtp009 3D Schrodinger Suite 2020-1. 33 35 0 0 1 0 999 V2000 -2.8552 -2.8445 1.8246 F 0 0 0 0 0 0 -3.4055 -2.0995 0.8639 C 0 0 0 0 0 0 -2.4136 -1.0936 0.2810 C 0 0 0 0 0 0 -1.0317 -1.2817 0.4193 C 0 0 0 0 0 0 -0.1218 -0.3553 -0.1098 C 0 0 0 0 0 0 1.2728 -0.5016 -0.0145 N 0 0 0 0 0 0 2.1091 -1.2791 0.8104 C 0 0 0 0 0 0 3.4287 -1.5681 0.3990 C 0 0 0 0 0 0 4.0157 -1.0880 -0.8946 C 0 0 0 0 0 0 3.8773 0.0871 -1.6312 C 0 0 0 0 0 0 4.6046 0.0597 -2.7323 N 0 0 0 0 0 0 5.2635 -1.1527 -2.7700 N 0 0 0 0 0 0 4.8945 -1.8077 -1.6680 N 0 0 0 0 0 0 4.2504 -2.3454 1.2277 C 0 0 0 0 0 0 3.7888 -2.8159 2.4543 C 0 0 0 0 0 0 2.4993 -2.5073 2.8736 C 0 0 0 0 0 0 1.6686 -1.7403 2.0602 C 0 0 0 0 0 0 -0.6117 0.7483 -0.8132 C 0 0 0 0 0 0 -1.9840 0.9452 -0.9572 C 0 0 0 0 0 0 -2.8809 0.0309 -0.4083 C 0 0 0 0 0 0 -3.8238 -2.9101 -0.1079 F 0 0 0 0 0 0 -4.4643 -1.4754 1.3832 F 0 0 0 0 0 0 -0.6750 -2.1722 0.9127 H 0 0 0 0 0 0 1.7848 0.1139 -0.6293 H 0 0 0 0 0 0 3.2700 0.9419 -1.3728 H 0 0 0 0 0 0 5.2343 -2.7337 -1.4514 H 0 0 0 0 0 0 5.2620 -2.5824 0.9304 H 0 0 0 0 0 0 4.4354 -3.4086 3.0846 H 0 0 0 0 0 0 2.1450 -2.8551 3.8327 H 0 0 0 0 0 0 0.6879 -1.4901 2.4338 H 0 0 0 0 0 0 0.0701 1.4660 -1.2471 H 0 0 0 0 0 0 -2.3525 1.8058 -1.4958 H 0 0 0 0 0 0 -3.9420 0.1939 -0.5309 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > agonist $$$$ 2-Methoxyestradiol (2-MeOE2) 3D Schrodinger Suite 2020-1. 48 51 0 0 1 0 999 V2000 -3.7947 -5.4636 2.3238 C 0 0 0 0 0 0 -2.8703 -4.2389 2.5463 C 0 0 1 0 0 0 -1.7073 -4.2110 1.5072 C 0 0 0 0 0 0 -2.1815 -3.8932 0.0803 C 0 0 0 0 0 0 -2.9357 -2.5429 -0.0098 C 0 0 1 0 0 0 -4.0628 -2.4340 1.0737 C 0 0 1 0 0 0 -3.6653 -2.9005 2.5166 C 0 0 2 0 0 0 -2.8032 -1.9222 3.3485 C 0 0 0 0 0 0 -1.9807 -2.7728 4.3253 C 0 0 0 0 0 0 -2.3040 -4.2342 3.9894 C 0 0 2 0 0 0 -1.2770 -5.1565 4.3012 O 0 0 0 0 0 0 -4.8107 -1.0602 1.0749 C 0 0 0 0 0 0 -4.3384 -0.0909 -0.0308 C 0 0 0 0 0 0 -2.8131 -0.0350 -0.0372 C 0 0 0 0 0 0 -2.1132 1.1731 -0.0380 C 0 0 0 0 0 0 -0.7204 1.1940 -0.0311 C 0 0 0 0 0 0 0.0057 -0.0013 -0.0237 C 0 0 0 0 0 0 -0.7026 -1.2140 -0.0241 C 0 0 0 0 0 0 -2.1038 -1.2500 -0.0229 C 0 0 0 0 0 0 1.3873 0.0863 -0.0153 O 0 0 0 0 0 0 2.1642 -1.1060 0.0248 C 0 0 0 0 0 0 -0.0749 2.4049 -0.0302 O 0 0 0 0 0 0 -3.2320 -6.3965 2.3727 H 0 0 0 0 0 0 -4.5780 -5.5184 3.0808 H 0 0 0 0 0 0 -4.2951 -5.4351 1.3564 H 0 0 0 0 0 0 -1.1598 -5.1545 1.5230 H 0 0 0 0 0 0 -0.9726 -3.4568 1.7909 H 0 0 0 0 0 0 -2.8592 -4.6893 -0.2280 H 0 0 0 0 0 0 -1.3624 -3.9381 -0.6378 H 0 0 0 0 0 0 -3.4392 -2.5718 -0.9784 H 0 0 0 0 0 0 -4.8127 -3.1624 0.7585 H 0 0 0 0 0 0 -4.5970 -3.0439 3.0691 H 0 0 0 0 0 0 -3.4310 -1.2211 3.8999 H 0 0 0 0 0 0 -2.1459 -1.3249 2.7168 H 0 0 0 0 0 0 -2.1992 -2.5423 5.3690 H 0 0 0 0 0 0 -0.9190 -2.5700 4.1737 H 0 0 0 0 0 0 -3.1259 -4.5081 4.6548 H 0 0 0 0 0 0 -1.6594 -6.0360 4.3418 H 0 0 0 0 0 0 -4.5836 -0.5176 1.9926 H 0 0 0 0 0 0 -5.8929 -1.1934 1.0431 H 0 0 0 0 0 0 -4.7737 0.8986 0.1176 H 0 0 0 0 0 0 -4.6899 -0.4388 -1.0031 H 0 0 0 0 0 0 -2.6606 2.1049 -0.0419 H 0 0 0 0 0 0 -0.1611 -2.1458 -0.0187 H 0 0 0 0 0 0 3.2223 -0.8455 0.0438 H 0 0 0 0 0 0 1.9533 -1.6914 0.9211 H 0 0 0 0 0 0 1.9929 -1.7248 -0.8573 H 0 0 0 0 0 0 -0.6787 3.1508 -0.0363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 M END $$$$ 4-Methylbenzylidene camphor 3D Schrodinger Suite 2020-1. 41 43 0 0 1 0 999 V2000 -4.4231 0.1445 -0.3222 C 0 0 0 0 0 0 -2.9131 0.0610 -0.1906 C 0 0 0 0 0 0 -2.2740 -1.1801 -0.1839 C 0 0 0 0 0 0 -0.8892 -1.2467 -0.0566 C 0 0 0 0 0 0 -0.1368 -0.0749 0.0750 C 0 0 0 0 0 0 -0.7806 1.1645 0.0560 C 0 0 0 0 0 0 -2.1655 1.2332 -0.0716 C 0 0 0 0 0 0 1.3336 -0.1136 0.1953 C 0 0 0 0 0 0 2.1108 -0.8371 1.0342 C 0 0 0 0 0 0 3.6441 -0.8703 1.0799 C 0 0 2 0 0 0 4.0678 -2.2693 0.5509 C 0 0 0 0 0 0 3.6296 -3.1975 1.7095 C 0 0 0 0 0 0 3.0157 -2.1974 2.7364 C 0 0 2 0 0 0 1.6649 -1.7129 2.1414 C 0 0 0 0 0 0 0.5121 -1.9337 2.5129 O 0 0 0 0 0 0 3.8979 -0.9224 2.6027 C 0 0 0 0 0 0 5.3965 -1.1243 2.9836 C 0 0 0 0 0 0 3.4339 0.3509 3.3903 C 0 0 0 0 0 0 2.8313 -2.7641 4.1615 C 0 0 0 0 0 0 -4.8955 -0.8382 -0.2882 H 0 0 0 0 0 0 -4.8371 0.7422 0.4907 H 0 0 0 0 0 0 -4.6947 0.6334 -1.2583 H 0 0 0 0 0 0 -2.8440 -2.0930 -0.2790 H 0 0 0 0 0 0 -0.4032 -2.2116 -0.0627 H 0 0 0 0 0 0 -0.2107 2.0781 0.1464 H 0 0 0 0 0 0 -2.6545 2.1966 -0.0784 H 0 0 0 0 0 0 1.8505 0.5085 -0.5213 H 0 0 0 0 0 0 4.1346 -0.0414 0.5673 H 0 0 0 0 0 0 5.1435 -2.3256 0.3808 H 0 0 0 0 0 0 3.5794 -2.5224 -0.3919 H 0 0 0 0 0 0 4.4817 -3.7340 2.1289 H 0 0 0 0 0 0 2.9159 -3.9551 1.3788 H 0 0 0 0 0 0 5.5136 -1.2452 4.0611 H 0 0 0 0 0 0 5.8685 -1.9911 2.5253 H 0 0 0 0 0 0 5.9917 -0.2586 2.6911 H 0 0 0 0 0 0 3.5424 0.2060 4.4658 H 0 0 0 0 0 0 4.0390 1.2171 3.1195 H 0 0 0 0 0 0 2.3966 0.6383 3.2206 H 0 0 0 0 0 0 3.7938 -3.0091 4.6108 H 0 0 0 0 0 0 2.3368 -2.0528 4.8250 H 0 0 0 0 0 0 2.2406 -3.6812 4.1533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 3 0 0 8 27 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 M END $$$$ α-Estradiol 3D Schrodinger Suite 2020-1. 44 47 0 0 1 0 999 V2000 -0.0273 -0.0765 -0.0941 O 0 0 0 0 0 0 1.3898 -0.0052 -0.0492 C 0 0 1 0 0 0 1.9750 -0.7343 1.1981 C 0 0 2 0 0 0 3.4294 -0.2126 1.4222 C 0 0 0 0 0 0 1.8884 -2.2125 0.7453 C 0 0 1 0 0 0 2.3316 -2.2150 -0.7224 C 0 0 0 0 0 0 1.9697 -0.8088 -1.2412 C 0 0 0 0 0 0 2.5750 -3.1655 1.7579 C 0 0 2 0 0 0 2.5369 -4.6433 1.3353 C 0 0 0 0 0 0 3.4271 -5.4758 2.2683 C 0 0 0 0 0 0 3.1526 -5.1977 3.7495 C 0 0 0 0 0 0 2.4894 -4.0175 4.1790 C 0 0 0 0 0 0 2.3559 -3.7985 5.5599 C 0 0 0 0 0 0 2.8319 -4.7114 6.4962 C 0 0 0 0 0 0 3.4566 -5.8758 6.0680 C 0 0 0 0 0 0 3.9219 -6.7837 6.9817 O 0 0 0 0 0 0 3.6131 -6.1107 4.7059 C 0 0 0 0 0 0 1.8835 -3.0358 3.1514 C 0 0 1 0 0 0 1.7178 -1.5566 3.6284 C 0 0 0 0 0 0 1.1585 -0.6303 2.5170 C 0 0 0 0 0 0 -0.3837 0.5519 0.5380 H 0 0 0 0 0 0 1.6946 1.0412 -0.1034 H 0 0 0 0 0 0 3.9449 -0.7047 2.2450 H 0 0 0 0 0 0 4.0582 -0.3464 0.5419 H 0 0 0 0 0 0 3.4270 0.8536 1.6517 H 0 0 0 0 0 0 0.8351 -2.5075 0.7302 H 0 0 0 0 0 0 1.8116 -2.9870 -1.2913 H 0 0 0 0 0 0 3.4018 -2.4084 -0.8115 H 0 0 0 0 0 0 2.8834 -0.3274 -1.5927 H 0 0 0 0 0 0 1.2960 -0.8387 -2.0995 H 0 0 0 0 0 0 3.6215 -2.8733 1.8546 H 0 0 0 0 0 0 2.9068 -4.7484 0.3147 H 0 0 0 0 0 0 1.5104 -5.0113 1.2918 H 0 0 0 0 0 0 4.4727 -5.2371 2.0675 H 0 0 0 0 0 0 3.3068 -6.5373 2.0471 H 0 0 0 0 0 0 1.8550 -2.9173 5.9298 H 0 0 0 0 0 0 2.7045 -4.5141 7.5507 H 0 0 0 0 0 0 3.7574 -6.5170 7.8889 H 0 0 0 0 0 0 4.1176 -7.0098 4.3817 H 0 0 0 0 0 0 0.8609 -3.3996 3.0279 H 0 0 0 0 0 0 2.6613 -1.1673 4.0114 H 0 0 0 0 0 0 0.9927 -1.5123 4.4417 H 0 0 0 0 0 0 0.1145 -0.8971 2.3449 H 0 0 0 0 0 0 1.1391 0.4033 2.8652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 M END $$$$ (+)-Ketoconazole 3D Schrodinger Suite 2020-1. 64 68 0 0 1 0 999 V2000 -3.0892 9.7697 -0.9956 C 0 0 0 0 0 0 -2.1699 9.2377 0.1090 C 0 0 0 0 0 0 -1.3257 10.0104 0.5657 O 0 0 0 0 0 0 -2.3627 7.9818 0.5930 N 0 0 0 0 0 0 -3.2596 7.0032 -0.0284 C 0 0 0 0 0 0 -2.4182 5.8164 -0.5483 C 0 0 0 0 0 0 -1.4514 5.2264 0.4019 N 0 0 0 0 0 0 -0.7134 6.2586 1.1590 C 0 0 0 0 0 0 -1.5386 7.4545 1.6837 C 0 0 0 0 0 0 -0.9038 3.9554 0.1728 C 0 0 0 0 0 0 -1.6566 2.9429 -0.4453 C 0 0 0 0 0 0 -1.1257 1.6734 -0.6555 C 0 0 0 0 0 0 0.1680 1.3673 -0.2430 C 0 0 0 0 0 0 0.9282 2.3582 0.3909 C 0 0 0 0 0 0 0.3959 3.6278 0.5972 C 0 0 0 0 0 0 0.6109 0.0831 -0.4940 O 0 0 0 0 0 0 1.9022 -0.3118 -0.0379 C 0 0 0 0 0 0 2.1520 -1.7774 -0.4304 C 0 0 1 0 0 0 3.4874 -2.3548 0.0330 C 0 0 0 0 0 0 3.1301 -3.5745 0.6413 O 0 0 0 0 0 0 1.7884 -3.5561 1.0159 C 0 0 1 0 0 0 1.1868 -2.6082 0.1857 O 0 0 0 0 0 0 1.1274 -4.9093 0.7081 C 0 0 0 0 0 0 1.2776 -5.2952 -0.6903 N 0 0 0 0 0 0 0.4279 -5.0245 -1.7316 C 0 0 0 0 0 0 1.0307 -5.5765 -2.8517 C 0 0 0 0 0 0 2.1835 -6.1529 -2.5590 N 0 0 0 0 0 0 2.3228 -5.9755 -1.2666 C 0 0 0 0 0 0 1.6540 -3.1259 2.5109 C 0 0 0 0 0 0 2.3878 -3.7627 3.5336 C 0 0 0 0 0 0 2.2501 -3.3492 4.8603 C 0 0 0 0 0 0 1.3899 -2.3045 5.1904 C 0 0 0 0 0 0 0.6603 -1.6671 4.1910 C 0 0 0 0 0 0 0.7920 -2.0745 2.8650 C 0 0 0 0 0 0 1.2295 -1.8014 6.8334 Cl 0 0 0 0 0 0 3.4868 -5.0619 3.2131 Cl 0 0 0 0 0 0 -2.9235 9.2274 -1.9268 H 0 0 0 0 0 0 -4.1369 9.6734 -0.7097 H 0 0 0 0 0 0 -2.8924 10.8256 -1.1842 H 0 0 0 0 0 0 -3.8621 7.4119 -0.8383 H 0 0 0 0 0 0 -3.9621 6.6435 0.7244 H 0 0 0 0 0 0 -1.8096 6.2000 -1.3691 H 0 0 0 0 0 0 -3.1032 5.0793 -0.9596 H 0 0 0 0 0 0 0.0244 6.6613 0.4628 H 0 0 0 0 0 0 -0.1985 5.8140 2.0107 H 0 0 0 0 0 0 -2.2000 7.1100 2.4795 H 0 0 0 0 0 0 -0.8819 8.2024 2.1304 H 0 0 0 0 0 0 -2.6742 3.1061 -0.7620 H 0 0 0 0 0 0 -1.7296 0.9175 -1.1363 H 0 0 0 0 0 0 1.9348 2.1650 0.7288 H 0 0 0 0 0 0 1.0312 4.3536 1.0809 H 0 0 0 0 0 0 1.9781 -0.1919 1.0442 H 0 0 0 0 0 0 2.6672 0.3171 -0.4964 H 0 0 0 0 0 0 2.0530 -1.8983 -1.5104 H 0 0 0 0 0 0 4.0220 -1.7054 0.7278 H 0 0 0 0 0 0 4.1258 -2.5310 -0.8333 H 0 0 0 0 0 0 0.0665 -4.8609 0.9583 H 0 0 0 0 0 0 1.5609 -5.6899 1.3325 H 0 0 0 0 0 0 -0.4923 -4.4786 -1.5837 H 0 0 0 0 0 0 0.6433 -5.5565 -3.8598 H 0 0 0 0 0 0 3.1547 -6.3010 -0.6590 H 0 0 0 0 0 0 2.8161 -3.8415 5.6381 H 0 0 0 0 0 0 -0.0103 -0.8574 4.4397 H 0 0 0 0 0 0 0.2048 -1.5629 2.1168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 28 61 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 36 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 M END $$$$ (+,-)-Octopamine HCl 3D Schrodinger Suite 2020-1. 22 22 0 0 1 0 999 V2000 -0.7066 -1.1910 -0.1611 C 0 0 0 0 0 0 -2.0988 -1.2126 -0.1487 C 0 0 0 0 0 0 -2.8080 -0.0219 -0.0020 C 0 0 0 0 0 0 -2.1344 1.1908 0.1322 C 0 0 0 0 0 0 -0.7422 1.2124 0.1189 C 0 0 0 0 0 0 -0.0214 0.0213 -0.0305 C 0 0 0 0 0 0 1.5070 0.0318 -0.0343 C 0 0 2 0 0 0 2.0637 0.1919 1.3992 C 0 0 0 0 0 0 3.4876 -0.0922 1.4704 N 0 0 0 0 0 0 2.0326 1.0528 -0.8659 O 0 0 0 0 0 0 -4.1772 -0.0446 0.0119 O 0 0 0 0 0 0 -0.1641 -2.1189 -0.2709 H 0 0 0 0 0 0 -2.6229 -2.1518 -0.2512 H 0 0 0 0 0 0 -2.6840 2.1138 0.2478 H 0 0 0 0 0 0 -0.2247 2.1547 0.2274 H 0 0 0 0 0 0 1.8543 -0.9169 -0.4486 H 0 0 0 0 0 0 1.5609 -0.5068 2.0691 H 0 0 0 0 0 0 1.8608 1.1906 1.7883 H 0 0 0 0 0 0 3.8051 -0.0054 2.4254 H 0 0 0 0 0 0 3.6596 -1.0489 1.1965 H 0 0 0 0 0 0 1.8013 0.8532 -1.7758 H 0 0 0 0 0 0 -4.5643 0.8270 0.1206 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 M END $$$$ (+/-)-Sulfinpyrazone 3D Schrodinger Suite 2020-1. 49 52 0 0 1 0 999 V2000 0.0179 -1.0321 2.5711 O 0 0 0 0 0 0 -0.2860 -1.1636 1.3834 C 0 0 0 0 0 0 -1.2270 -1.9736 0.8476 N 0 0 0 0 0 0 -2.0401 -2.8443 1.6001 C 0 0 0 0 0 0 -2.9625 -2.3183 2.5126 C 0 0 0 0 0 0 -3.7722 -3.1765 3.2517 C 0 0 0 0 0 0 -3.6567 -4.5543 3.0796 C 0 0 0 0 0 0 -2.7377 -5.0845 2.1764 C 0 0 0 0 0 0 -1.9264 -4.2298 1.4353 C 0 0 0 0 0 0 0.2284 -0.3238 0.2426 C 0 0 0 0 0 0 -0.0103 -1.2442 -0.9296 C 0 0 0 0 0 0 -1.0500 -2.0333 -0.5705 N 0 0 0 0 0 0 -1.8043 -2.8482 -1.4417 C 0 0 0 0 0 0 -1.1725 -3.7368 -2.3226 C 0 0 0 0 0 0 -1.9361 -4.5427 -3.1625 C 0 0 0 0 0 0 -3.3263 -4.4619 -3.1213 C 0 0 0 0 0 0 -3.9620 -3.5817 -2.2485 C 0 0 0 0 0 0 -3.2017 -2.7734 -1.4079 C 0 0 0 0 0 0 0.5504 -1.1756 -2.0250 O 0 0 0 0 0 0 1.7334 0.0376 0.4201 C 0 0 0 0 0 0 2.1987 1.2020 -0.4817 C 0 0 0 0 0 0 4.0225 1.5303 -0.3078 S 0 0 1 0 0 0 3.9903 2.0907 1.4304 C 0 0 0 0 0 0 4.5144 1.2778 2.4375 C 0 0 0 0 0 0 4.4863 1.7171 3.7585 C 0 0 0 0 0 0 3.9408 2.9640 4.0604 C 0 0 0 0 0 0 3.4242 3.7783 3.0536 C 0 0 0 0 0 0 3.4510 3.3419 1.7315 C 0 0 0 0 0 0 4.7328 0.1748 -0.3192 O 0 0 0 0 0 0 -3.0553 -1.2499 2.6466 H 0 0 0 0 0 0 -4.4868 -2.7752 3.9550 H 0 0 0 0 0 0 -4.2855 -5.2187 3.6539 H 0 0 0 0 0 0 -2.6538 -6.1540 2.0526 H 0 0 0 0 0 0 -1.2126 -4.6453 0.7383 H 0 0 0 0 0 0 -0.3801 0.5784 0.1561 H 0 0 0 0 0 0 -0.0949 -3.8116 -2.3539 H 0 0 0 0 0 0 -1.4523 -5.2297 -3.8410 H 0 0 0 0 0 0 -3.9176 -5.0887 -3.7726 H 0 0 0 0 0 0 -5.0402 -3.5265 -2.2234 H 0 0 0 0 0 0 -3.7004 -2.0930 -0.7326 H 0 0 0 0 0 0 2.3651 -0.8376 0.2513 H 0 0 0 0 0 0 1.9221 0.3285 1.4544 H 0 0 0 0 0 0 1.6467 2.1141 -0.2537 H 0 0 0 0 0 0 2.0095 0.9814 -1.5317 H 0 0 0 0 0 0 4.9360 0.3112 2.2043 H 0 0 0 0 0 0 4.8856 1.0940 4.5452 H 0 0 0 0 0 0 3.9197 3.3033 5.0855 H 0 0 0 0 0 0 3.0050 4.7431 3.2979 H 0 0 0 0 0 0 3.0524 3.9706 0.9486 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 29 2 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END $$$$ Abiraterone 3D Schrodinger Suite 2020-1. 57 61 0 0 1 0 999 V2000 -0.1717 -0.1522 0.0436 C 0 0 0 0 0 0 1.3827 -0.0557 0.0158 C 0 0 2 0 0 0 1.8124 0.6364 -1.3203 C 0 0 0 0 0 0 1.5264 -0.1775 -2.6014 C 0 0 0 0 0 0 2.1062 -1.6018 -2.5244 C 0 0 2 0 0 0 1.6384 -2.3304 -1.2456 C 0 0 0 0 0 0 1.9621 -1.4974 0.0022 C 0 0 0 0 0 0 2.7110 -2.0089 1.0013 C 0 0 0 0 0 0 3.1429 -1.2780 2.2561 C 0 0 0 0 0 0 3.0987 0.2548 2.0717 C 0 0 2 0 0 0 1.8216 0.7318 1.3252 C 0 0 1 0 0 0 1.8062 2.2791 1.2696 C 0 0 0 0 0 0 3.0895 2.9142 0.6964 C 0 0 0 0 0 0 4.4162 2.4340 1.3639 C 0 0 1 0 0 0 4.4429 0.8948 1.6037 C 0 0 2 0 0 0 5.1478 0.2624 0.4029 C 0 0 0 0 0 0 5.9912 1.4011 -0.1131 C 0 0 0 0 0 0 5.6239 2.5852 0.4218 C 0 0 0 0 0 0 6.3764 3.8451 0.1667 C 0 0 0 0 0 0 7.7395 3.8234 -0.1740 C 0 0 0 0 0 0 8.4707 4.9346 -0.4452 N 0 0 0 0 0 0 7.8394 6.1326 -0.3960 C 0 0 0 0 0 0 6.4874 6.2605 -0.0837 C 0 0 0 0 0 0 5.7567 5.1039 0.1934 C 0 0 0 0 0 0 4.6438 3.1777 2.7071 C 0 0 0 0 0 0 3.5204 -1.5858 -2.6034 O 0 0 0 0 0 0 -0.6269 0.8377 0.0938 H 0 0 0 0 0 0 -0.5935 -0.6382 -0.8346 H 0 0 0 0 0 0 -0.5247 -0.7112 0.9115 H 0 0 0 0 0 0 2.8769 0.8468 -1.3127 H 0 0 0 0 0 0 1.3234 1.6065 -1.4147 H 0 0 0 0 0 0 1.9436 0.3465 -3.4627 H 0 0 0 0 0 0 0.4536 -0.2268 -2.7892 H 0 0 0 0 0 0 1.7686 -2.1683 -3.3932 H 0 0 0 0 0 0 2.1017 -3.3174 -1.1941 H 0 0 0 0 0 0 0.5662 -2.5190 -1.2952 H 0 0 0 0 0 0 3.0488 -3.0295 0.8933 H 0 0 0 0 0 0 4.1470 -1.5948 2.5406 H 0 0 0 0 0 0 2.4864 -1.5866 3.0708 H 0 0 0 0 0 0 2.9906 0.6396 3.0890 H 0 0 0 0 0 0 1.0575 0.5020 2.0722 H 0 0 0 0 0 0 1.6902 2.6523 2.2886 H 0 0 0 0 0 0 0.9135 2.6396 0.7576 H 0 0 0 0 0 0 2.9880 3.9943 0.7913 H 0 0 0 0 0 0 3.1350 2.7534 -0.3774 H 0 0 0 0 0 0 5.1315 0.7152 2.4347 H 0 0 0 0 0 0 4.4750 -0.1303 -0.3523 H 0 0 0 0 0 0 5.7720 -0.5731 0.7229 H 0 0 0 0 0 0 6.8034 1.2271 -0.8036 H 0 0 0 0 0 0 8.2874 2.8941 -0.2238 H 0 0 0 0 0 0 8.4389 7.0033 -0.6172 H 0 0 0 0 0 0 6.0147 7.2313 -0.0616 H 0 0 0 0 0 0 4.7093 5.2061 0.4221 H 0 0 0 0 0 0 3.8784 2.9178 3.4389 H 0 0 0 0 0 0 5.6105 2.9318 3.1488 H 0 0 0 0 0 0 4.6076 4.2603 2.5903 H 0 0 0 0 0 0 3.7873 -2.0778 -3.3834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 M END $$$$ Abiraterone acetate 3D Schrodinger Suite 2020-1. 62 66 0 0 1 0 999 V2000 -1.9446 1.0409 -0.1665 C 0 0 0 0 0 0 -0.4378 1.2479 -0.0870 C 0 0 0 0 0 0 0.0459 2.2507 0.4398 O 0 0 0 0 0 0 0.2469 0.2264 -0.6461 O 0 0 0 0 0 0 1.6774 0.1954 -0.6634 C 0 0 1 0 0 0 2.2607 -0.2507 0.6953 C 0 0 0 0 0 0 1.9656 -1.7379 1.0052 C 0 0 0 0 0 0 2.3709 -2.7488 -0.1229 C 0 0 1 0 0 0 1.8791 -4.2316 0.1527 C 0 0 1 0 0 0 2.1781 -4.8010 1.5734 C 0 0 0 0 0 0 1.0622 -5.7157 2.1184 C 0 0 0 0 0 0 -0.3582 -5.0663 2.0502 C 0 0 1 0 0 0 -0.6597 -4.4489 0.6375 C 0 0 1 0 0 0 0.4887 -4.6601 -0.3971 C 0 0 1 0 0 0 0.2322 -4.2081 -1.8582 C 0 0 0 0 0 0 0.8280 -2.8520 -2.1644 C 0 0 0 0 0 0 1.7410 -2.1905 -1.4265 C 0 0 0 0 0 0 2.1447 -0.7566 -1.7862 C 0 0 0 0 0 0 -2.0237 -4.9949 0.1760 C 0 0 0 0 0 0 -2.4165 -5.9868 1.2381 C 0 0 0 0 0 0 -1.4993 -6.0760 2.2163 C 0 0 0 0 0 0 -1.7272 -6.9034 3.4241 C 0 0 0 0 0 0 -2.9503 -6.8505 4.1088 C 0 0 0 0 0 0 -3.2250 -7.5865 5.2160 N 0 0 0 0 0 0 -2.2606 -8.4236 5.6721 C 0 0 0 0 0 0 -1.0192 -8.5569 5.0511 C 0 0 0 0 0 0 -0.7579 -7.7895 3.9145 C 0 0 0 0 0 0 -0.5067 -3.9906 3.1594 C 0 0 0 0 0 0 3.9207 -2.7848 -0.2632 C 0 0 0 0 0 0 -2.2293 0.1312 0.3621 H 0 0 0 0 0 0 -2.4731 1.8808 0.2852 H 0 0 0 0 0 0 -2.2606 0.9539 -1.2059 H 0 0 0 0 0 0 2.0402 1.1951 -0.9105 H 0 0 0 0 0 0 1.9104 0.3957 1.5005 H 0 0 0 0 0 0 3.3416 -0.1135 0.6700 H 0 0 0 0 0 0 0.9005 -1.8350 1.2140 H 0 0 0 0 0 0 2.4771 -1.9670 1.9387 H 0 0 0 0 0 0 2.5274 -4.8426 -0.4807 H 0 0 0 0 0 0 2.1787 -4.0026 2.3075 H 0 0 0 0 0 0 3.1648 -5.2626 1.6314 H 0 0 0 0 0 0 1.3065 -5.9907 3.1450 H 0 0 0 0 0 0 1.0726 -6.6498 1.5546 H 0 0 0 0 0 0 -0.7688 -3.3683 0.7437 H 0 0 0 0 0 0 0.5335 -5.7474 -0.4962 H 0 0 0 0 0 0 -0.8318 -4.1686 -2.0856 H 0 0 0 0 0 0 0.6646 -4.9231 -2.5595 H 0 0 0 0 0 0 0.4496 -2.3497 -3.0431 H 0 0 0 0 0 0 3.2208 -0.6809 -1.9377 H 0 0 0 0 0 0 1.6988 -0.4448 -2.7324 H 0 0 0 0 0 0 -1.9801 -5.5166 -0.7798 H 0 0 0 0 0 0 -2.7690 -4.2019 0.1022 H 0 0 0 0 0 0 -3.3426 -6.5403 1.1790 H 0 0 0 0 0 0 -3.7410 -6.1927 3.7780 H 0 0 0 0 0 0 -2.5005 -9.0006 6.5531 H 0 0 0 0 0 0 -0.2793 -9.2428 5.4362 H 0 0 0 0 0 0 0.1908 -7.9087 3.4156 H 0 0 0 0 0 0 0.2004 -3.1718 3.0349 H 0 0 0 0 0 0 -1.5039 -3.5473 3.1605 H 0 0 0 0 0 0 -0.3360 -4.4113 4.1513 H 0 0 0 0 0 0 4.3849 -3.2147 0.6250 H 0 0 0 0 0 0 4.2324 -3.3914 -1.1147 H 0 0 0 0 0 0 4.3703 -1.8021 -0.3927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 M END $$$$ Albendazole 3D Schrodinger Suite 2020-1. 33 34 0 0 1 0 999 V2000 -1.1443 1.8767 1.9919 C 0 0 0 0 0 0 -0.3374 1.8567 0.6867 C 0 0 0 0 0 0 -0.2021 0.4499 0.0857 C 0 0 0 0 0 0 0.7550 0.3946 -1.4574 S 0 0 0 0 0 0 0.8358 -1.2781 -2.0412 C 0 0 0 0 0 0 1.5435 -1.5174 -3.2241 C 0 0 0 0 0 0 1.5978 -2.8401 -3.6709 C 0 0 0 0 0 0 0.9727 -3.9041 -2.9749 C 0 0 0 0 0 0 0.2696 -3.6387 -1.7921 C 0 0 0 0 0 0 0.2123 -2.3190 -1.3409 C 0 0 0 0 0 0 1.1716 -5.0987 -3.6160 N 0 0 0 0 0 0 1.8941 -4.7965 -4.6737 C 0 0 0 0 0 0 2.1794 -3.4538 -4.7562 N 0 0 0 0 0 0 2.3747 -5.6382 -5.6637 N 0 0 0 0 0 0 2.1585 -7.0134 -5.7061 C 0 0 0 0 0 0 1.5242 -7.6948 -4.8958 O 0 0 0 0 0 0 2.7674 -7.5057 -6.8039 O 0 0 0 0 0 0 2.7146 -8.8936 -7.1045 C 0 0 0 0 0 0 -1.2186 2.8902 2.3872 H 0 0 0 0 0 0 -2.1586 1.5076 1.8365 H 0 0 0 0 0 0 -0.6755 1.2568 2.7570 H 0 0 0 0 0 0 0.6550 2.2701 0.8716 H 0 0 0 0 0 0 -0.8119 2.5183 -0.0391 H 0 0 0 0 0 0 -1.1934 0.0388 -0.1088 H 0 0 0 0 0 0 0.2750 -0.2124 0.8090 H 0 0 0 0 0 0 2.0245 -0.7147 -3.7640 H 0 0 0 0 0 0 -0.2163 -4.4307 -1.2413 H 0 0 0 0 0 0 -0.3308 -2.1229 -0.4298 H 0 0 0 0 0 0 2.7237 -3.0437 -5.5009 H 0 0 0 0 0 0 2.9186 -5.2286 -6.4086 H 0 0 0 0 0 0 3.2546 -9.0925 -8.0304 H 0 0 0 0 0 0 3.1727 -9.4846 -6.3099 H 0 0 0 0 0 0 1.6841 -9.2277 -7.2345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END $$$$ Allopregnanolone 3D Schrodinger Suite 2020-1. 57 60 0 0 1 0 999 V2000 -6.5480 -1.7176 5.9978 O 0 0 0 0 0 0 -5.7625 -2.8911 6.1056 C 0 0 1 0 0 0 -5.6454 -3.5926 4.7342 C 0 0 0 0 0 0 -4.7918 -2.7827 3.7216 C 0 0 1 0 0 0 -3.3354 -2.5251 4.2604 C 0 0 1 0 0 0 -3.4894 -1.7903 5.6326 C 0 0 0 0 0 0 -4.3596 -2.5533 6.6602 C 0 0 0 0 0 0 -2.5374 -3.8517 4.4602 C 0 0 0 0 0 0 -2.6324 -1.5802 3.2065 C 0 0 2 0 0 0 -2.5979 -2.2111 1.7670 C 0 0 1 0 0 0 -4.0369 -2.5450 1.3011 C 0 0 0 0 0 0 -4.7751 -3.4335 2.3164 C 0 0 0 0 0 0 -1.8880 -1.2428 0.7822 C 0 0 1 0 0 0 -0.4397 -0.9045 1.2145 C 0 0 2 0 0 0 -0.0591 -0.0009 0.0023 C 0 0 1 0 0 0 1.4476 0.3268 -0.1096 C 0 0 0 0 0 0 1.9391 1.5796 0.6083 C 0 0 0 0 0 0 2.2253 -0.3522 -0.7802 O 0 0 0 0 0 0 -0.6308 -0.7400 -1.2378 C 0 0 0 0 0 0 -1.7904 -1.6062 -0.7071 C 0 0 0 0 0 0 0.4863 -2.1617 1.3341 C 0 0 0 0 0 0 -0.5463 -0.1621 2.5714 C 0 0 0 0 0 0 -1.2359 -1.0326 3.6511 C 0 0 0 0 0 0 -7.3386 -1.8290 6.5306 H 0 0 0 0 0 0 -6.2808 -3.5499 6.8033 H 0 0 0 0 0 0 -6.6428 -3.7451 4.3184 H 0 0 0 0 0 0 -5.2553 -4.6039 4.8503 H 0 0 0 0 0 0 -5.2674 -1.8048 3.6140 H 0 0 0 0 0 0 -3.9286 -0.8039 5.4725 H 0 0 0 0 0 0 -2.5126 -1.6019 6.0781 H 0 0 0 0 0 0 -3.8592 -3.4686 6.9768 H 0 0 0 0 0 0 -4.4561 -1.9527 7.5660 H 0 0 0 0 0 0 -1.5492 -3.6624 4.8784 H 0 0 0 0 0 0 -3.0285 -4.5371 5.1484 H 0 0 0 0 0 0 -2.3883 -4.4082 3.5373 H 0 0 0 0 0 0 -3.2609 -0.6939 3.0896 H 0 0 0 0 0 0 -2.0417 -3.1453 1.8046 H 0 0 0 0 0 0 -4.0258 -3.0056 0.3128 H 0 0 0 0 0 0 -4.5986 -1.6181 1.1718 H 0 0 0 0 0 0 -5.8000 -3.5909 1.9777 H 0 0 0 0 0 0 -4.3448 -4.4346 2.3537 H 0 0 0 0 0 0 -2.4782 -0.3214 0.8148 H 0 0 0 0 0 0 -0.5716 0.9590 0.0864 H 0 0 0 0 0 0 1.3333 2.4426 0.3320 H 0 0 0 0 0 0 1.8927 1.4436 1.6880 H 0 0 0 0 0 0 2.9754 1.7898 0.3427 H 0 0 0 0 0 0 0.0996 -1.3708 -1.7471 H 0 0 0 0 0 0 -0.9946 -0.0196 -1.9716 H 0 0 0 0 0 0 -2.7205 -1.3873 -1.2335 H 0 0 0 0 0 0 -1.5822 -2.6692 -0.8388 H 0 0 0 0 0 0 1.4872 -1.8835 1.6649 H 0 0 0 0 0 0 0.1254 -2.8980 2.0496 H 0 0 0 0 0 0 0.5987 -2.6816 0.3826 H 0 0 0 0 0 0 -1.1187 0.7594 2.4512 H 0 0 0 0 0 0 0.4409 0.1460 2.9165 H 0 0 0 0 0 0 -0.5773 -1.8606 3.9081 H 0 0 0 0 0 0 -1.3251 -0.4575 4.5721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 M END $$$$ Amiodarone HCl 3D Schrodinger Suite 2020-1. 60 62 0 0 1 0 999 V2000 -0.4800 0.9034 4.0175 C 0 0 0 0 0 0 -1.5649 1.7866 4.6560 C 0 0 0 0 0 0 -2.7239 2.1616 3.7111 C 0 0 0 0 0 0 -3.5836 0.9613 3.2634 C 0 0 0 0 0 0 -4.7273 1.3530 2.3439 C 0 0 0 0 0 0 -5.0895 1.0056 1.0344 C 0 0 0 0 0 0 -6.3641 1.6286 0.8045 C 0 0 0 0 0 0 -7.2981 1.6839 -0.2468 C 0 0 0 0 0 0 -8.4599 2.4430 -0.0796 C 0 0 0 0 0 0 -8.7076 3.1424 1.1028 C 0 0 0 0 0 0 -7.8046 3.1098 2.1656 C 0 0 0 0 0 0 -6.6447 2.3462 1.9889 C 0 0 0 0 0 0 -5.6545 2.1802 2.9088 O 0 0 0 0 0 0 -4.3825 0.1334 0.0913 C 0 0 0 0 0 0 -5.0332 -0.6329 -0.6212 O 0 0 0 0 0 0 -2.8880 0.1864 0.0089 C 0 0 0 0 0 0 -2.1703 -0.9312 -0.4369 C 0 0 0 0 0 0 -0.7791 -0.8936 -0.5332 C 0 0 0 0 0 0 -0.0824 0.2745 -0.2032 C 0 0 0 0 0 0 -0.7948 1.4132 0.1897 C 0 0 0 0 0 0 -2.1846 1.3657 0.2906 C 0 0 0 0 0 0 0.1816 3.2148 0.6224 I 0 0 0 0 0 0 1.2874 0.3026 -0.2944 O 0 0 0 0 0 0 1.9815 -0.0222 0.9108 C 0 0 0 0 0 0 3.2435 -0.8477 0.5951 C 0 0 0 0 0 0 4.1451 -0.2632 -0.4116 N 0 0 0 0 0 0 4.8039 0.9826 0.0082 C 0 0 0 0 0 0 4.0439 2.2270 -0.4773 C 0 0 0 0 0 0 5.1082 -1.2589 -0.9036 C 0 0 0 0 0 0 6.1115 -1.7834 0.1458 C 0 0 0 0 0 0 0.2369 -2.6062 -1.1830 I 0 0 0 0 0 0 0.3331 0.7220 4.7205 H 0 0 0 0 0 0 -0.8709 -0.0687 3.7172 H 0 0 0 0 0 0 -0.0496 1.3778 3.1362 H 0 0 0 0 0 0 -1.0967 2.7041 5.0148 H 0 0 0 0 0 0 -1.9613 1.2895 5.5423 H 0 0 0 0 0 0 -2.3218 2.6835 2.8427 H 0 0 0 0 0 0 -3.3620 2.8849 4.2211 H 0 0 0 0 0 0 -3.9870 0.4662 4.1475 H 0 0 0 0 0 0 -2.9540 0.2134 2.7843 H 0 0 0 0 0 0 -7.1235 1.1527 -1.1710 H 0 0 0 0 0 0 -9.1811 2.4906 -0.8826 H 0 0 0 0 0 0 -9.6167 3.7183 1.1967 H 0 0 0 0 0 0 -7.9949 3.6471 3.0831 H 0 0 0 0 0 0 -2.6843 -1.8465 -0.6953 H 0 0 0 0 0 0 -2.7111 2.2639 0.5787 H 0 0 0 0 0 0 1.3605 -0.6067 1.5946 H 0 0 0 0 0 0 2.2353 0.8869 1.4551 H 0 0 0 0 0 0 2.9172 -1.8299 0.2497 H 0 0 0 0 0 0 3.7923 -1.0222 1.5217 H 0 0 0 0 0 0 5.8093 1.0384 -0.4127 H 0 0 0 0 0 0 4.9354 1.0076 1.0913 H 0 0 0 0 0 0 4.6053 3.1314 -0.2428 H 0 0 0 0 0 0 3.8992 2.2044 -1.5581 H 0 0 0 0 0 0 3.0654 2.3312 -0.0163 H 0 0 0 0 0 0 5.6547 -0.8225 -1.7410 H 0 0 0 0 0 0 4.5576 -2.0973 -1.3326 H 0 0 0 0 0 0 6.8127 -2.4788 -0.3155 H 0 0 0 0 0 0 6.6981 -0.9779 0.5878 H 0 0 0 0 0 0 5.6132 -2.3184 0.9542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 M END $$$$ Aprepitant 3D Schrodinger Suite 2020-1. 58 61 0 0 1 0 999 V2000 -1.3445 -1.0842 -0.6131 C 0 0 0 0 0 0 -0.6842 -0.1549 0.4154 C 0 0 2 0 0 0 -0.5820 1.2778 -0.1098 C 0 0 0 0 0 0 -1.5576 2.2178 0.2314 C 0 0 0 0 0 0 -1.4639 3.5409 -0.2129 C 0 0 0 0 0 0 -0.3740 3.9174 -1.0083 C 0 0 0 0 0 0 0.6118 2.9886 -1.3621 C 0 0 0 0 0 0 0.4957 1.6698 -0.9113 C 0 0 0 0 0 0 1.8018 3.4108 -2.2224 C 0 0 0 0 0 0 2.7671 3.8683 -1.4253 F 0 0 0 0 0 0 2.2869 2.3870 -2.9280 F 0 0 0 0 0 0 1.4639 4.3773 -3.0781 F 0 0 0 0 0 0 -2.5457 4.5443 0.1823 C 0 0 0 0 0 0 -2.3173 5.7634 -0.3098 F 0 0 0 0 0 0 -3.7280 4.1284 -0.2725 F 0 0 0 0 0 0 -2.6057 4.6382 1.5111 F 0 0 0 0 0 0 0.6152 -0.6792 0.6956 O 0 0 0 0 0 0 1.1675 -0.3785 1.9467 C 0 0 1 0 0 0 2.5732 -1.0130 1.9948 C 0 0 2 0 0 0 3.1807 -0.7529 3.3108 N 0 0 2 0 0 0 3.2133 0.6700 3.6576 C 0 0 0 0 0 0 1.8302 1.3213 3.4421 C 0 0 0 0 0 0 1.2558 1.0075 2.1705 O 0 0 0 0 0 0 4.4616 -1.4345 3.5324 C 0 0 0 0 0 0 4.5970 -1.9649 4.9491 C 0 0 0 0 0 0 5.0718 -1.3523 5.9612 N 0 0 0 0 0 0 4.9119 -2.1635 7.0773 C 0 0 0 0 0 0 5.2904 -1.9307 8.2234 O 0 0 0 0 0 0 4.2729 -3.2623 6.6707 N 0 0 0 0 0 0 4.1313 -3.2298 5.3314 N 0 0 0 0 0 0 3.4515 -0.7082 0.7638 C 0 0 0 0 0 0 3.7408 0.6058 0.3722 C 0 0 0 0 0 0 4.5211 0.8476 -0.7548 C 0 0 0 0 0 0 5.0151 -0.2221 -1.4963 C 0 0 0 0 0 0 4.7345 -1.5324 -1.1182 C 0 0 0 0 0 0 3.9533 -1.7742 0.0085 C 0 0 0 0 0 0 5.7716 0.0133 -2.5921 F 0 0 0 0 0 0 -2.3522 -0.7477 -0.8601 H 0 0 0 0 0 0 -0.7705 -1.1257 -1.5397 H 0 0 0 0 0 0 -1.4228 -2.1008 -0.2266 H 0 0 0 0 0 0 -1.2882 -0.1711 1.3259 H 0 0 0 0 0 0 -2.3917 1.9212 0.8514 H 0 0 0 0 0 0 -0.2853 4.9380 -1.3517 H 0 0 0 0 0 0 1.2532 0.9449 -1.1735 H 0 0 0 0 0 0 0.5075 -0.7705 2.7257 H 0 0 0 0 0 0 2.3904 -2.0890 1.9645 H 0 0 0 0 0 0 3.9814 1.1855 3.0805 H 0 0 0 0 0 0 3.5101 0.7785 4.7015 H 0 0 0 0 0 0 1.9309 2.4048 3.5029 H 0 0 0 0 0 0 1.1340 1.0531 4.2387 H 0 0 0 0 0 0 5.2935 -0.7699 3.2921 H 0 0 0 0 0 0 4.5585 -2.2774 2.8463 H 0 0 0 0 0 0 4.0776 -4.1395 7.1316 H 0 0 0 0 0 0 3.2113 -3.5867 5.1167 H 0 0 0 0 0 0 3.3592 1.4497 0.9249 H 0 0 0 0 0 0 4.7382 1.8622 -1.0548 H 0 0 0 0 0 0 5.1192 -2.3583 -1.6982 H 0 0 0 0 0 0 3.7385 -2.7946 0.2909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 41 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END $$$$ Artemether (SM-224) 3D Schrodinger Suite 2020-1. 47 50 0 0 1 0 999 V2000 -0.5889 1.3551 -0.1475 C 0 0 0 0 0 0 -0.0037 0.0624 -0.0647 O 0 0 0 0 0 0 1.3899 0.0515 0.0487 C 0 0 1 0 0 0 1.8453 0.6374 1.2439 O 0 0 0 0 0 0 1.4822 -0.0133 2.4378 C 0 0 1 0 0 0 2.1169 -1.4356 2.4847 C 0 0 1 0 0 0 3.5397 -1.2497 2.4209 O 0 0 0 0 0 0 4.0843 -0.1666 3.2963 O 0 0 0 0 0 0 3.1223 0.4783 4.1458 C 0 0 1 0 0 0 3.7582 1.8178 4.5563 C 0 0 0 0 0 0 1.9240 0.8449 3.4562 O 0 0 0 0 0 0 2.7090 -0.4112 5.3465 C 0 0 0 0 0 0 2.5874 -1.9130 5.0577 C 0 0 0 0 0 0 1.8275 -2.3166 3.7615 C 0 0 1 0 0 0 0.3040 -2.6172 3.9131 C 0 0 2 0 0 0 -0.1029 -3.3472 5.2105 C 0 0 0 0 0 0 -0.1349 -3.4327 2.6751 C 0 0 0 0 0 0 0.1479 -2.6807 1.3645 C 0 0 0 0 0 0 1.6336 -2.2178 1.2189 C 0 0 1 0 0 0 1.9068 -1.3972 -0.0785 C 0 0 1 0 0 0 1.4622 -2.0911 -1.3827 C 0 0 0 0 0 0 -1.6700 1.2572 -0.2436 H 0 0 0 0 0 0 -0.3862 1.9451 0.7474 H 0 0 0 0 0 0 -0.2245 1.9037 -1.0172 H 0 0 0 0 0 0 1.8101 0.6946 -0.7278 H 0 0 0 0 0 0 0.3948 0.0168 2.5108 H 0 0 0 0 0 0 3.9786 2.4392 3.6869 H 0 0 0 0 0 0 3.0910 2.3883 5.2034 H 0 0 0 0 0 0 4.6915 1.6687 5.1013 H 0 0 0 0 0 0 1.7685 -0.0462 5.7625 H 0 0 0 0 0 0 3.4388 -0.2913 6.1488 H 0 0 0 0 0 0 2.2035 -2.4204 5.9402 H 0 0 0 0 0 0 3.6061 -2.2967 4.9719 H 0 0 0 0 0 0 2.2732 -3.2898 3.5383 H 0 0 0 0 0 0 -0.2310 -1.6670 3.9081 H 0 0 0 0 0 0 0.4798 -4.2574 5.3581 H 0 0 0 0 0 0 0.0244 -2.7134 6.0880 H 0 0 0 0 0 0 -1.1558 -3.6305 5.1877 H 0 0 0 0 0 0 -1.2007 -3.6566 2.7388 H 0 0 0 0 0 0 0.3523 -4.4093 2.6719 H 0 0 0 0 0 0 -0.5230 -1.8246 1.3320 H 0 0 0 0 0 0 -0.1471 -3.2945 0.5135 H 0 0 0 0 0 0 2.2303 -3.1312 1.1625 H 0 0 0 0 0 0 2.9906 -1.2966 -0.1609 H 0 0 0 0 0 0 0.3778 -2.1776 -1.4533 H 0 0 0 0 0 0 1.7980 -1.5309 -2.2558 H 0 0 0 0 0 0 1.8817 -3.0946 -1.4573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 14 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END $$$$ Baricitinib phosphate 3D Schrodinger Suite 2020-1. 43 46 0 0 1 0 999 V2000 -0.6859 2.1781 0.1715 C 0 0 0 0 0 0 -0.9493 0.7420 -0.3010 C 0 0 0 0 0 0 -0.0448 -0.5014 0.8037 S 0 0 0 0 0 0 -0.3331 -0.1783 2.2053 O 0 0 0 0 0 0 -0.2995 -1.8554 0.3005 O 0 0 0 0 0 0 1.6572 -0.1505 0.5257 N 0 0 1 0 0 0 2.7953 -0.5787 1.3895 C 0 0 0 0 0 0 3.5580 -0.9052 0.0816 C 0 0 0 0 0 0 2.3948 -0.3180 -0.7597 C 0 0 0 0 0 0 4.8258 -0.0246 -0.0437 C 0 0 0 0 0 0 5.4320 -0.0101 -1.3863 C 0 0 0 0 0 0 5.9082 0.0017 -2.4406 N 0 0 0 0 0 0 3.9051 -2.3159 -0.1445 N 0 0 0 0 0 0 4.3132 -3.2411 0.7829 C 0 0 0 0 0 0 4.5891 -4.4148 0.0941 C 0 0 0 0 0 0 4.3168 -4.0569 -1.2403 C 0 0 0 0 0 0 3.9285 -2.8120 -1.3878 N 0 0 0 0 0 0 5.0632 -5.7327 0.6212 C 0 0 0 0 0 0 5.4082 -5.9782 1.9702 C 0 0 0 0 0 0 5.4593 -5.2524 3.2101 C 0 0 0 0 0 0 5.9079 -6.1353 4.1751 C 0 0 0 0 0 0 6.1384 -7.3637 3.6049 N 0 0 0 0 0 0 5.8441 -7.3058 2.2602 C 0 0 0 0 0 0 5.9468 -8.3054 1.3778 N 0 0 0 0 0 0 5.5883 -7.9421 0.1191 C 0 0 0 0 0 0 5.1588 -6.7272 -0.3054 N 0 0 0 0 0 0 -1.2068 2.8969 -0.4616 H 0 0 0 0 0 0 -1.0308 2.3279 1.1950 H 0 0 0 0 0 0 0.3773 2.4176 0.1385 H 0 0 0 0 0 0 -0.5967 0.5953 -1.3218 H 0 0 0 0 0 0 -2.0120 0.5016 -0.2671 H 0 0 0 0 0 0 2.5941 -1.4798 1.9697 H 0 0 0 0 0 0 3.2532 0.2266 1.9648 H 0 0 0 0 0 0 2.6542 0.6185 -1.2547 H 0 0 0 0 0 0 1.9669 -1.0683 -1.4255 H 0 0 0 0 0 0 5.5905 -0.3570 0.6593 H 0 0 0 0 0 0 4.6024 1.0128 0.2091 H 0 0 0 0 0 0 4.3709 -2.9791 1.8273 H 0 0 0 0 0 0 4.4152 -4.7084 -2.0965 H 0 0 0 0 0 0 5.2081 -4.2201 3.3972 H 0 0 0 0 0 0 6.0871 -5.9942 5.2313 H 0 0 0 0 0 0 6.4739 -8.1577 4.1309 H 0 0 0 0 0 0 5.6535 -8.7127 -0.6350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 3 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 M END $$$$ Beclomethasone dipropionate 3D Schrodinger Suite 2020-1. 73 76 0 0 1 0 999 V2000 -4.8391 1.3171 1.0054 C 0 0 0 0 0 0 -4.3650 0.1853 1.9300 C 0 0 0 0 0 0 -2.8422 0.0572 1.9524 C 0 0 0 0 0 0 -2.1472 0.8063 2.6406 O 0 0 0 0 0 0 -2.3918 -0.9377 1.1468 O 0 0 0 0 0 0 -0.9962 -1.2112 0.9887 C 0 0 0 0 0 0 -0.3051 -0.2697 -0.0218 C 0 0 0 0 0 0 -0.9712 0.5055 -0.7132 O 0 0 0 0 0 0 1.2636 -0.2936 -0.1311 C 0 0 2 0 0 0 1.9548 -1.5785 0.4380 C 0 0 2 0 0 0 3.3997 -1.1183 0.6371 C 0 0 0 0 0 0 3.2368 0.2461 1.3119 C 0 0 2 0 0 0 1.9604 0.9088 0.6783 C 0 0 1 0 0 0 2.3548 2.1221 -0.2409 C 0 0 0 0 0 0 3.7571 2.0086 -0.8966 C 0 0 2 0 0 0 4.9512 1.9180 0.1241 C 0 0 1 0 0 0 4.4624 1.2043 1.4547 C 0 0 2 0 0 0 5.5876 0.6291 2.3555 C 0 0 0 0 0 0 6.8256 0.0707 1.6483 C 0 0 0 0 0 0 7.3189 1.0779 0.6191 C 0 0 0 0 0 0 8.5345 1.6672 0.7209 C 0 0 0 0 0 0 9.0782 2.6472 -0.2181 C 0 0 0 0 0 0 10.1823 3.1704 -0.0831 O 0 0 0 0 0 0 8.1851 2.9390 -1.3344 C 0 0 0 0 0 0 6.9653 2.3848 -1.4850 C 0 0 0 0 0 0 6.3114 1.3660 -0.5259 C 0 0 2 0 0 0 6.1928 0.0732 -1.3824 C 0 0 0 0 0 0 5.2919 3.6116 0.6722 Cl 0 0 0 0 0 0 3.8941 3.0086 -1.8899 O 0 0 0 0 0 0 1.1008 1.4859 1.8491 C 0 0 0 0 0 0 1.8456 -2.9125 -0.3291 C 0 0 0 0 0 0 1.6133 -0.1242 -1.5424 O 0 0 0 0 0 0 1.1358 -0.7859 -2.6482 C 0 0 0 0 0 0 0.2775 -1.6685 -2.6672 O 0 0 0 0 0 0 1.7877 -0.2892 -3.9389 C 0 0 0 0 0 0 0.8099 0.5001 -4.8228 C 0 0 0 0 0 0 -5.9277 1.3755 0.9995 H 0 0 0 0 0 0 -4.4612 2.2873 1.3314 H 0 0 0 0 0 0 -4.5135 1.1580 -0.0239 H 0 0 0 0 0 0 -4.8037 -0.7609 1.6113 H 0 0 0 0 0 0 -4.7150 0.3642 2.9469 H 0 0 0 0 0 0 -0.9107 -2.2390 0.6390 H 0 0 0 0 0 0 -0.5003 -1.1570 1.9583 H 0 0 0 0 0 0 1.5586 -1.7846 1.4342 H 0 0 0 0 0 0 3.8794 -1.0380 -0.3319 H 0 0 0 0 0 0 3.9730 -1.8139 1.2515 H 0 0 0 0 0 0 2.9895 -0.0204 2.3434 H 0 0 0 0 0 0 2.4543 3.0092 0.3876 H 0 0 0 0 0 0 1.5539 2.3859 -0.9343 H 0 0 0 0 0 0 3.7412 1.0900 -1.4728 H 0 0 0 0 0 0 4.0329 1.9960 2.0726 H 0 0 0 0 0 0 5.1989 -0.0352 3.1282 H 0 0 0 0 0 0 5.9641 1.4732 2.9379 H 0 0 0 0 0 0 6.6075 -0.8996 1.2058 H 0 0 0 0 0 0 7.5964 -0.1349 2.3930 H 0 0 0 0 0 0 9.1493 1.3921 1.5657 H 0 0 0 0 0 0 8.5127 3.6348 -2.0930 H 0 0 0 0 0 0 6.4174 2.6820 -2.3662 H 0 0 0 0 0 0 7.1644 -0.2121 -1.7907 H 0 0 0 0 0 0 5.8604 -0.7932 -0.8230 H 0 0 0 0 0 0 5.5331 0.1908 -2.2416 H 0 0 0 0 0 0 4.7339 2.8816 -2.3362 H 0 0 0 0 0 0 1.6683 2.1898 2.4592 H 0 0 0 0 0 0 0.2260 2.0259 1.4841 H 0 0 0 0 0 0 0.7482 0.7036 2.5217 H 0 0 0 0 0 0 2.3691 -2.8817 -1.2843 H 0 0 0 0 0 0 2.2931 -3.7231 0.2468 H 0 0 0 0 0 0 0.8084 -3.1880 -0.5165 H 0 0 0 0 0 0 2.1737 -1.1505 -4.4845 H 0 0 0 0 0 0 2.6486 0.3355 -3.6969 H 0 0 0 0 0 0 1.3030 0.8337 -5.7361 H 0 0 0 0 0 0 -0.0482 -0.1064 -5.1168 H 0 0 0 0 0 0 0.4351 1.3871 -4.3101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 50 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 66 1 0 0 0 31 67 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 35 70 1 0 0 0 36 71 1 0 0 0 36 72 1 0 0 0 36 73 1 0 0 0 M END $$$$ Benidipine HCl 3D Schrodinger Suite 2020-1. 68 71 0 0 1 0 999 V2000 -4.3254 0.5154 -0.0606 C 0 0 0 0 0 0 -2.8373 0.1723 -0.1332 C 0 0 0 0 0 0 -2.2487 -1.0571 -0.0673 C 0 0 0 0 0 0 -0.6971 -1.2212 -0.1459 C 0 0 2 0 0 0 0.0173 0.1655 -0.0650 C 0 0 0 0 0 0 -0.6844 1.3328 -0.1323 C 0 0 0 0 0 0 -2.0592 1.3064 -0.1708 N 0 0 0 0 0 0 -0.1502 2.7631 -0.0615 C 0 0 0 0 0 0 1.5067 0.1454 -0.0556 C 0 0 0 0 0 0 2.2102 1.0787 -0.4502 O 0 0 0 0 0 0 2.0218 -1.0276 0.4012 O 0 0 0 0 0 0 3.4198 -1.3108 0.3870 C 0 0 1 0 0 0 3.7296 -2.3650 1.4600 C 0 0 0 0 0 0 5.2294 -2.6953 1.4082 C 0 0 0 0 0 0 5.6856 -3.1055 -0.0100 C 0 0 0 0 0 0 5.3124 -2.1117 -1.0331 N 0 0 2 0 0 0 3.8724 -1.8177 -1.0032 C 0 0 0 0 0 0 5.7071 -2.5302 -2.3836 C 0 0 0 0 0 0 7.2175 -2.5119 -2.5897 C 0 0 0 0 0 0 7.8808 -1.2944 -2.7679 C 0 0 0 0 0 0 9.2655 -1.2720 -2.9141 C 0 0 0 0 0 0 9.9840 -2.4650 -2.8674 C 0 0 0 0 0 0 9.3311 -3.6800 -2.6701 C 0 0 0 0 0 0 7.9465 -3.7031 -2.5251 C 0 0 0 0 0 0 -0.2475 -2.0453 -1.3705 C 0 0 0 0 0 0 -0.5102 -1.5711 -2.6614 C 0 0 0 0 0 0 -0.1098 -2.2896 -3.7980 C 0 0 0 0 0 0 0.5671 -3.5048 -3.6154 C 0 0 0 0 0 0 0.8330 -3.9872 -2.3352 C 0 0 0 0 0 0 0.4271 -3.2623 -1.2174 C 0 0 0 0 0 0 -0.3955 -1.7751 -5.1593 N 0 3 0 0 0 0 -0.0252 -2.4347 -6.1266 O 0 0 0 0 0 0 -0.9926 -0.7079 -5.2715 O 0 5 0 0 0 0 -3.0540 -2.3128 -0.0434 C 0 0 0 0 0 0 -4.2407 -2.3752 -0.3759 O 0 0 0 0 0 0 -2.3475 -3.3995 0.3590 O 0 0 0 0 0 0 -2.9468 -4.6862 0.4179 C 0 0 0 0 0 0 -4.8956 -0.2046 0.5240 H 0 0 0 0 0 0 -4.4928 1.4808 0.4205 H 0 0 0 0 0 0 -4.7492 0.5643 -1.0640 H 0 0 0 0 0 0 -0.3725 -1.8291 0.7016 H 0 0 0 0 0 0 -2.5331 2.1859 -0.3176 H 0 0 0 0 0 0 0.7894 2.8379 0.4837 H 0 0 0 0 0 0 -0.0023 3.1583 -1.0669 H 0 0 0 0 0 0 -0.8460 3.4237 0.4591 H 0 0 0 0 0 0 3.9625 -0.3947 0.6305 H 0 0 0 0 0 0 3.1680 -3.2815 1.2698 H 0 0 0 0 0 0 3.4780 -1.9947 2.4547 H 0 0 0 0 0 0 5.4441 -3.5100 2.1005 H 0 0 0 0 0 0 5.8321 -1.8571 1.7617 H 0 0 0 0 0 0 5.2582 -4.0747 -0.2740 H 0 0 0 0 0 0 6.7679 -3.2374 -0.0130 H 0 0 0 0 0 0 3.6583 -1.0478 -1.7461 H 0 0 0 0 0 0 3.3015 -2.6967 -1.3074 H 0 0 0 0 0 0 5.2652 -1.8597 -3.1231 H 0 0 0 0 0 0 5.3136 -3.5286 -2.5848 H 0 0 0 0 0 0 7.3247 -0.3684 -2.7929 H 0 0 0 0 0 0 9.7806 -0.3338 -3.0586 H 0 0 0 0 0 0 11.0582 -2.4476 -2.9793 H 0 0 0 0 0 0 9.8966 -4.5993 -2.6257 H 0 0 0 0 0 0 7.4425 -4.6447 -2.3625 H 0 0 0 0 0 0 -1.0307 -0.6306 -2.7719 H 0 0 0 0 0 0 0.8930 -4.0857 -4.4660 H 0 0 0 0 0 0 1.3566 -4.9235 -2.2096 H 0 0 0 0 0 0 0.6436 -3.6480 -0.2318 H 0 0 0 0 0 0 -2.2127 -5.4202 0.7503 H 0 0 0 0 0 0 -3.7820 -4.6978 1.1196 H 0 0 0 0 0 0 -3.3128 -4.9927 -0.5629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 24 61 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 64 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 M CHG 2 31 1 33 -1 M END $$$$ Benzethonium Chloride 3D Schrodinger Suite 2020-1. 72 73 0 0 1 0 999 V2000 3.6219 5.0361 5.7484 C 0 0 0 0 0 0 2.9790 5.2420 4.3528 C 0 0 0 0 0 0 3.6497 6.4887 3.7231 C 0 0 0 0 0 0 3.3135 4.0301 3.4531 C 0 0 0 0 0 0 1.4369 5.5331 4.4562 C 0 0 0 0 0 0 0.3690 4.3911 4.6439 C 0 0 0 0 0 0 0.6869 3.5559 5.9145 C 0 0 0 0 0 0 -1.0002 5.0712 4.9156 C 0 0 0 0 0 0 0.2204 3.5225 3.3640 C 0 0 0 0 0 0 -0.0540 4.1416 2.1358 C 0 0 0 0 0 0 -0.1999 3.3920 0.9731 C 0 0 0 0 0 0 -0.0797 2.0047 1.0028 C 0 0 0 0 0 0 0.1845 1.3726 2.2253 C 0 0 0 0 0 0 0.3300 2.1228 3.3892 C 0 0 0 0 0 0 -0.2564 1.3485 -0.2013 O 0 0 0 0 0 0 -0.0606 -0.0632 -0.2995 C 0 0 0 0 0 0 1.4289 -0.4537 -0.3056 C 0 0 0 0 0 0 2.0807 0.2223 -1.3730 O 0 0 0 0 0 0 3.4446 -0.1342 -1.5382 C 0 0 0 0 0 0 4.0278 0.7705 -2.6445 C 0 0 0 0 0 0 5.4973 0.4360 -3.0478 N 0 3 0 0 0 0 6.4470 0.5514 -1.8288 C 0 0 0 0 0 0 5.5978 -1.0048 -3.6130 C 0 0 0 0 0 0 5.9625 1.4100 -4.1745 C 0 0 0 0 0 0 5.9968 2.9001 -3.8380 C 0 0 0 0 0 0 4.8912 3.7072 -4.1226 C 0 0 0 0 0 0 4.9321 5.0696 -3.8386 C 0 0 0 0 0 0 6.0830 5.6246 -3.2836 C 0 0 0 0 0 0 7.1955 4.8304 -3.0142 C 0 0 0 0 0 0 7.1545 3.4678 -3.2972 C 0 0 0 0 0 0 3.3352 4.0983 6.2177 H 0 0 0 0 0 0 4.7110 5.0191 5.6851 H 0 0 0 0 0 0 3.3563 5.8395 6.4366 H 0 0 0 0 0 0 3.2802 6.6785 2.7140 H 0 0 0 0 0 0 3.4594 7.3875 4.3119 H 0 0 0 0 0 0 4.7324 6.3751 3.6493 H 0 0 0 0 0 0 2.8709 4.1305 2.4614 H 0 0 0 0 0 0 4.3900 3.9230 3.3126 H 0 0 0 0 0 0 2.9628 3.0926 3.8828 H 0 0 0 0 0 0 1.1417 6.1365 3.5971 H 0 0 0 0 0 0 1.3091 6.2290 5.2881 H 0 0 0 0 0 0 0.8584 4.1949 6.7817 H 0 0 0 0 0 0 -0.1367 2.8889 6.1739 H 0 0 0 0 0 0 1.5675 2.9282 5.7908 H 0 0 0 0 0 0 -0.9849 5.6596 5.8343 H 0 0 0 0 0 0 -1.2886 5.7509 4.1126 H 0 0 0 0 0 0 -1.8007 4.3366 5.0185 H 0 0 0 0 0 0 -0.1636 5.2132 2.0700 H 0 0 0 0 0 0 -0.4128 3.8938 0.0403 H 0 0 0 0 0 0 0.2740 0.3000 2.2981 H 0 0 0 0 0 0 0.5268 1.5870 4.3043 H 0 0 0 0 0 0 -0.5092 -0.3805 -1.2414 H 0 0 0 0 0 0 -0.6111 -0.5982 0.4754 H 0 0 0 0 0 0 1.5183 -1.5351 -0.4247 H 0 0 0 0 0 0 1.9018 -0.1914 0.6414 H 0 0 0 0 0 0 3.4998 -1.1891 -1.8073 H 0 0 0 0 0 0 3.9820 0.0113 -0.5997 H 0 0 0 0 0 0 4.0338 1.8088 -2.3123 H 0 0 0 0 0 0 3.4475 0.6991 -3.5662 H 0 0 0 0 0 0 7.4699 0.4309 -2.1888 H 0 0 0 0 0 0 6.3025 1.5337 -1.3772 H 0 0 0 0 0 0 6.1998 -0.2397 -1.1204 H 0 0 0 0 0 0 6.6170 -1.1576 -3.9718 H 0 0 0 0 0 0 5.3774 -1.7146 -2.8162 H 0 0 0 0 0 0 4.8808 -1.0969 -4.4305 H 0 0 0 0 0 0 5.2916 1.2220 -5.0156 H 0 0 0 0 0 0 6.9589 1.0710 -4.4659 H 0 0 0 0 0 0 3.9991 3.2809 -4.5583 H 0 0 0 0 0 0 4.0768 5.6942 -4.0507 H 0 0 0 0 0 0 6.1153 6.6821 -3.0659 H 0 0 0 0 0 0 8.0869 5.2701 -2.5914 H 0 0 0 0 0 0 8.0207 2.8555 -3.0925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 22 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 23 65 1 0 0 0 24 25 1 0 0 0 24 66 1 0 0 0 24 67 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 68 1 0 0 0 27 28 2 0 0 0 27 69 1 0 0 0 28 29 1 0 0 0 28 70 1 0 0 0 29 30 2 0 0 0 29 71 1 0 0 0 30 72 1 0 0 0 M CHG 1 21 1 M END $$$$ Betamethasone 3D Schrodinger Suite 2020-1. 57 60 0 0 1 0 999 V2000 0.2544 -0.8420 -2.5901 C 0 0 0 0 0 0 -0.5321 -0.8437 -1.2579 C 0 0 1 0 0 0 -0.8184 -2.2585 -0.6957 C 0 0 0 0 0 0 -0.4519 -2.1988 0.7953 C 0 0 2 0 0 0 -1.1476 -3.1599 1.7974 C 0 0 1 0 0 0 -1.0972 -4.6344 1.3410 C 0 0 0 0 0 0 -1.8732 -5.5498 2.2989 C 0 0 0 0 0 0 -1.2889 -5.4018 3.7028 C 0 0 0 0 0 0 -0.7600 -6.4624 4.3597 C 0 0 0 0 0 0 -0.1404 -6.4156 5.6826 C 0 0 0 0 0 0 0.3301 -7.4033 6.2432 O 0 0 0 0 0 0 -0.1367 -5.0830 6.2743 C 0 0 0 0 0 0 -0.6439 -3.9901 5.6705 C 0 0 0 0 0 0 -1.3047 -3.9503 4.2785 C 0 0 1 0 0 0 -0.5529 -2.9970 3.2510 C 0 0 2 0 0 0 -0.4520 -1.4755 3.6754 C 0 0 2 0 0 0 0.1336 -0.5583 2.5625 C 0 0 0 0 0 0 -0.6016 -0.7091 1.1984 C 0 0 1 0 0 0 0.0155 0.0261 -0.0648 C 0 0 1 0 0 0 1.5908 0.0686 -0.0418 C 0 0 0 0 0 0 2.2600 -0.9623 -0.1267 O 0 0 0 0 0 0 2.3369 1.4077 0.0660 C 0 0 0 0 0 0 2.4533 1.9601 -1.2301 O 0 0 0 0 0 0 -0.4224 1.3742 -0.2018 O 0 0 0 0 0 0 -2.0987 -0.2693 1.3720 C 0 0 0 0 0 0 0.3348 -1.2615 4.8329 O 0 0 0 0 0 0 0.7158 -3.4275 3.1873 F 0 0 0 0 0 0 -2.7779 -3.5242 4.5252 C 0 0 0 0 0 0 1.2130 -1.3537 -2.5064 H 0 0 0 0 0 0 -0.3096 -1.3482 -3.3742 H 0 0 0 0 0 0 0.4459 0.1759 -2.9310 H 0 0 0 0 0 0 -1.5080 -0.4352 -1.5297 H 0 0 0 0 0 0 -0.2288 -3.0223 -1.2053 H 0 0 0 0 0 0 -1.8678 -2.5263 -0.8282 H 0 0 0 0 0 0 0.6008 -2.4793 0.8462 H 0 0 0 0 0 0 -2.2025 -2.8980 1.8325 H 0 0 0 0 0 0 -0.0612 -4.9635 1.2427 H 0 0 0 0 0 0 -1.5123 -4.7309 0.3373 H 0 0 0 0 0 0 -1.7963 -6.5806 1.9493 H 0 0 0 0 0 0 -2.9382 -5.3176 2.2838 H 0 0 0 0 0 0 -0.7872 -7.4196 3.8591 H 0 0 0 0 0 0 0.2821 -4.9558 7.2619 H 0 0 0 0 0 0 -0.6028 -3.0782 6.2464 H 0 0 0 0 0 0 -1.4385 -1.1076 3.9505 H 0 0 0 0 0 0 1.1957 -0.7860 2.4612 H 0 0 0 0 0 0 0.0921 0.4859 2.8778 H 0 0 0 0 0 0 3.3344 1.2418 0.4745 H 0 0 0 0 0 0 1.8170 2.0938 0.7348 H 0 0 0 0 0 0 2.9556 2.7761 -1.1725 H 0 0 0 0 0 0 -1.3790 1.3767 -0.2810 H 0 0 0 0 0 0 -2.1680 0.7824 1.6522 H 0 0 0 0 0 0 -2.6780 -0.3944 0.4578 H 0 0 0 0 0 0 -2.6364 -0.8134 2.1448 H 0 0 0 0 0 0 1.1615 -1.7391 4.7288 H 0 0 0 0 0 0 -3.2924 -4.2348 5.1746 H 0 0 0 0 0 0 -2.8436 -2.5514 5.0130 H 0 0 0 0 0 0 -3.3651 -3.4593 3.6108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END $$$$ Betamethasone Valerate 3D Schrodinger Suite 2020-1. 71 74 0 0 1 0 999 V2000 -4.7112 1.0354 -3.1569 C 0 0 0 0 0 0 -4.1179 0.6963 -1.7829 C 0 0 0 0 0 0 -2.6552 1.1467 -1.6348 C 0 0 0 0 0 0 -2.0713 0.8012 -0.2520 C 0 0 0 0 0 0 -0.6211 1.2587 -0.0931 C 0 0 0 0 0 0 -0.3259 2.4541 -0.0732 O 0 0 0 0 0 0 0.2493 0.1999 0.0041 O 0 0 0 0 0 0 1.7024 0.2488 0.1359 C 0 0 2 0 0 0 2.2855 0.9034 -1.1727 C 0 0 2 0 0 0 2.1058 -0.2277 -2.1880 C 0 0 0 0 0 0 2.3938 -1.5478 -1.4374 C 0 0 1 0 0 0 2.2304 -1.2559 0.1077 C 0 0 2 0 0 0 1.2479 -2.2967 0.7613 C 0 0 0 0 0 0 1.5974 -3.7655 0.4321 C 0 0 2 0 0 0 1.6572 -4.0589 -1.1149 C 0 0 1 0 0 0 1.5386 -2.7418 -1.9714 C 0 0 2 0 0 0 1.6843 -3.0208 -3.4899 C 0 0 0 0 0 0 2.9085 -3.8734 -3.8482 C 0 0 0 0 0 0 2.8192 -5.1918 -3.0859 C 0 0 0 0 0 0 2.7109 -6.3835 -3.7213 C 0 0 0 0 0 0 2.5834 -7.6827 -3.0606 C 0 0 0 0 0 0 2.5099 -8.7460 -3.6730 O 0 0 0 0 0 0 2.5410 -7.5945 -1.6038 C 0 0 0 0 0 0 2.6460 -6.4386 -0.9180 C 0 0 0 0 0 0 2.8328 -5.0419 -1.5392 C 0 0 2 0 0 0 4.2599 -4.5919 -1.1213 C 0 0 0 0 0 0 0.5274 -4.7105 -1.4353 F 0 0 0 0 0 0 0.7252 -4.6260 1.1465 O 0 0 0 0 0 0 3.6108 -1.4167 0.8257 C 0 0 0 0 0 0 3.7443 1.4315 -1.2137 C 0 0 0 0 0 0 1.9727 1.0119 1.4856 C 0 0 0 0 0 0 2.6451 2.0437 1.5201 O 0 0 0 0 0 0 1.3348 0.4440 2.7711 C 0 0 0 0 0 0 1.4996 1.3407 3.8553 O 0 0 0 0 0 0 -5.7472 0.7029 -3.2263 H 0 0 0 0 0 0 -4.6960 2.1103 -3.3403 H 0 0 0 0 0 0 -4.1539 0.5509 -3.9593 H 0 0 0 0 0 0 -4.1891 -0.3799 -1.6184 H 0 0 0 0 0 0 -4.7250 1.1645 -1.0067 H 0 0 0 0 0 0 -2.5925 2.2233 -1.8054 H 0 0 0 0 0 0 -2.0525 0.6780 -2.4153 H 0 0 0 0 0 0 -2.1350 -0.2748 -0.0843 H 0 0 0 0 0 0 -2.6669 1.2659 0.5342 H 0 0 0 0 0 0 1.6727 1.7491 -1.4833 H 0 0 0 0 0 0 2.7713 -0.1143 -3.0457 H 0 0 0 0 0 0 1.0900 -0.2080 -2.5881 H 0 0 0 0 0 0 3.4354 -1.7814 -1.6479 H 0 0 0 0 0 0 0.2255 -2.1474 0.4136 H 0 0 0 0 0 0 1.1884 -2.1558 1.8395 H 0 0 0 0 0 0 2.5605 -3.9719 0.8903 H 0 0 0 0 0 0 0.5021 -2.4154 -1.8541 H 0 0 0 0 0 0 1.6699 -2.0982 -4.0695 H 0 0 0 0 0 0 0.7943 -3.5572 -3.8253 H 0 0 0 0 0 0 3.8345 -3.3392 -3.6371 H 0 0 0 0 0 0 2.9156 -4.0510 -4.9248 H 0 0 0 0 0 0 2.7020 -6.3705 -4.8018 H 0 0 0 0 0 0 2.4196 -8.5032 -1.0322 H 0 0 0 0 0 0 2.6070 -6.5137 0.1591 H 0 0 0 0 0 0 5.0154 -5.2707 -1.5214 H 0 0 0 0 0 0 4.5234 -3.6031 -1.4840 H 0 0 0 0 0 0 4.4042 -4.5915 -0.0417 H 0 0 0 0 0 0 0.9764 -5.5347 0.9649 H 0 0 0 0 0 0 4.1271 -2.3274 0.5311 H 0 0 0 0 0 0 4.2970 -0.5984 0.6298 H 0 0 0 0 0 0 3.5018 -1.4645 1.9091 H 0 0 0 0 0 0 4.4864 0.6520 -1.0596 H 0 0 0 0 0 0 3.9558 1.8530 -2.1972 H 0 0 0 0 0 0 3.9371 2.2350 -0.5070 H 0 0 0 0 0 0 1.8115 -0.4953 3.0432 H 0 0 0 0 0 0 0.2714 0.2604 2.6189 H 0 0 0 0 0 0 2.4391 1.4707 4.0051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 50 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 66 1 0 0 0 30 67 1 0 0 0 30 68 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 69 1 0 0 0 33 70 1 0 0 0 34 71 1 0 0 0 M END $$$$ Bifonazole 3D Schrodinger Suite 2020-1. 42 45 0 0 1 0 999 V2000 -7.1965 -0.1069 0.0327 C 0 0 0 0 0 0 -6.4584 -1.0320 0.7643 C 0 0 0 0 0 0 -5.0673 -0.9802 0.7381 C 0 0 0 0 0 0 -4.3970 -0.0065 -0.0178 C 0 0 0 0 0 0 -5.1620 0.9158 -0.7478 C 0 0 0 0 0 0 -6.5533 0.8676 -0.7241 C 0 0 0 0 0 0 -2.9021 0.0474 -0.0448 C 0 0 0 0 0 0 -2.2297 1.2716 -0.1635 C 0 0 0 0 0 0 -0.8392 1.3241 -0.1893 C 0 0 0 0 0 0 -0.0886 0.1481 -0.1000 C 0 0 0 0 0 0 -0.7482 -1.0764 0.0244 C 0 0 0 0 0 0 -2.1390 -1.1246 0.0488 C 0 0 0 0 0 0 1.4455 0.1877 -0.1093 C 0 0 2 0 0 0 2.0519 1.3529 0.6931 C 0 0 0 0 0 0 2.7127 2.4223 0.0712 C 0 0 0 0 0 0 3.2579 3.4505 0.8354 C 0 0 0 0 0 0 3.1501 3.4118 2.2231 C 0 0 0 0 0 0 2.5035 2.3523 2.8541 C 0 0 0 0 0 0 1.9585 1.3244 2.0897 C 0 0 0 0 0 0 1.9967 0.0059 -1.4572 N 0 0 0 0 0 0 1.6071 0.6094 -2.6287 C 0 0 0 0 0 0 2.4756 0.1363 -3.6000 C 0 0 0 0 0 0 3.3711 -0.6943 -3.0972 N 0 0 0 0 0 0 3.0835 -0.7560 -1.8186 C 0 0 0 0 0 0 -8.2758 -0.1451 0.0528 H 0 0 0 0 0 0 -6.9622 -1.7856 1.3515 H 0 0 0 0 0 0 -4.5140 -1.7005 1.3227 H 0 0 0 0 0 0 -4.6832 1.6740 -1.3499 H 0 0 0 0 0 0 -7.1303 1.5825 -1.2919 H 0 0 0 0 0 0 -2.7808 2.1984 -0.2260 H 0 0 0 0 0 0 -0.3495 2.2826 -0.2817 H 0 0 0 0 0 0 -0.1851 -1.9956 0.0964 H 0 0 0 0 0 0 -2.6190 -2.0887 0.1310 H 0 0 0 0 0 0 1.7636 -0.7017 0.4403 H 0 0 0 0 0 0 2.8062 2.4719 -1.0031 H 0 0 0 0 0 0 3.7629 4.2746 0.3533 H 0 0 0 0 0 0 3.5733 4.2096 2.8155 H 0 0 0 0 0 0 2.4257 2.3278 3.9311 H 0 0 0 0 0 0 1.4573 0.5049 2.5848 H 0 0 0 0 0 0 0.7749 1.2971 -2.6614 H 0 0 0 0 0 0 2.4631 0.3951 -4.6487 H 0 0 0 0 0 0 3.6119 -1.3310 -1.0723 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 34 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 24 42 1 0 0 0 M END $$$$ Bindarit 3D Schrodinger Suite 2020-1. 44 46 0 0 1 0 999 V2000 -0.8256 -0.6878 1.1534 C 0 0 0 0 0 0 -0.0922 0.0530 0.0040 C 0 0 0 0 0 0 -0.4364 -0.6266 -1.3390 C 0 0 0 0 0 0 -0.4874 1.5535 -0.0738 C 0 0 0 0 0 0 -1.5689 1.9887 0.3201 O 0 0 0 0 0 0 0.4848 2.3269 -0.6432 O 0 0 0 0 0 0 1.3342 -0.0966 0.1165 O 0 0 0 0 0 0 1.9722 0.2632 1.3435 C 0 0 0 0 0 0 3.4674 0.2815 1.1218 C 0 0 0 0 0 0 4.2086 -0.7531 1.4347 N 0 0 0 0 0 0 5.4800 -0.4627 1.0950 N 0 0 0 0 0 0 5.5954 0.8204 0.5910 C 0 0 0 0 0 0 6.6913 1.5729 0.1499 C 0 0 0 0 0 0 6.4251 2.8618 -0.3157 C 0 0 0 0 0 0 5.1324 3.3817 -0.3424 C 0 0 0 0 0 0 4.0442 2.6315 0.1016 C 0 0 0 0 0 0 4.2729 1.3322 0.5809 C 0 0 0 0 0 0 6.5371 -1.4136 1.4158 C 0 0 0 0 0 0 7.0672 -1.2560 2.8340 C 0 0 0 0 0 0 8.1435 -0.4013 3.0885 C 0 0 0 0 0 0 8.6185 -0.2509 4.3887 C 0 0 0 0 0 0 8.0146 -0.9536 5.4296 C 0 0 0 0 0 0 6.9396 -1.8051 5.1826 C 0 0 0 0 0 0 6.4645 -1.9562 3.8827 C 0 0 0 0 0 0 -1.8950 -0.7766 0.9563 H 0 0 0 0 0 0 -0.4400 -1.7006 1.2758 H 0 0 0 0 0 0 -0.7150 -0.1758 2.1104 H 0 0 0 0 0 0 -1.5053 -0.5834 -1.5547 H 0 0 0 0 0 0 0.0926 -0.1690 -2.1768 H 0 0 0 0 0 0 -0.1595 -1.6817 -1.3255 H 0 0 0 0 0 0 0.2302 3.2506 -0.6981 H 0 0 0 0 0 0 1.7079 -0.4665 2.1104 H 0 0 0 0 0 0 1.6282 1.2328 1.7057 H 0 0 0 0 0 0 7.6978 1.1818 0.1600 H 0 0 0 0 0 0 7.2433 3.4734 -0.6667 H 0 0 0 0 0 0 4.9714 4.3841 -0.7112 H 0 0 0 0 0 0 3.0483 3.0484 0.0820 H 0 0 0 0 0 0 7.3491 -1.2803 0.6992 H 0 0 0 0 0 0 6.1679 -2.4283 1.2537 H 0 0 0 0 0 0 8.6097 0.1473 2.2830 H 0 0 0 0 0 0 9.4502 0.4081 4.5900 H 0 0 0 0 0 0 8.3827 -0.8362 6.4383 H 0 0 0 0 0 0 6.4760 -2.3443 5.9955 H 0 0 0 0 0 0 5.6277 -2.6127 3.6920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END $$$$ Bromhexine HCl 3D Schrodinger Suite 2020-1. 38 39 0 0 1 0 999 V2000 -0.4938 1.4943 -0.1432 C 0 0 0 0 0 0 -0.0346 0.1009 -0.0586 N 0 0 2 0 0 0 1.4356 0.0818 0.0586 C 0 0 0 0 0 0 1.9706 0.7356 1.3381 C 0 0 0 0 0 0 2.7490 1.8919 1.2182 C 0 0 0 0 0 0 3.2681 2.5177 2.3492 C 0 0 0 0 0 0 3.0155 1.9903 3.6130 C 0 0 0 0 0 0 2.2465 0.8351 3.7525 C 0 0 0 0 0 0 1.7221 0.1984 2.6166 C 0 0 0 0 0 0 0.9558 -0.9622 2.7657 N 0 0 0 0 0 0 1.9364 0.1604 5.5120 Br 0 0 0 0 0 0 4.3221 4.0920 2.1670 Br 0 0 0 0 0 0 -0.5414 -0.7028 -1.1980 C 0 0 0 0 0 0 -0.0215 -2.1747 -1.2598 C 0 0 0 0 0 0 -0.5499 -2.9740 -2.4677 C 0 0 0 0 0 0 -2.0827 -2.9687 -2.5386 C 0 0 0 0 0 0 -2.6276 -1.5346 -2.5131 C 0 0 0 0 0 0 -2.0996 -0.7364 -1.3046 C 0 0 0 0 0 0 -1.5758 1.5694 -0.0506 H 0 0 0 0 0 0 -0.0966 2.1032 0.6689 H 0 0 0 0 0 0 -0.1940 1.9574 -1.0847 H 0 0 0 0 0 0 1.8867 0.5375 -0.8253 H 0 0 0 0 0 0 1.8091 -0.9389 0.0977 H 0 0 0 0 0 0 2.9513 2.3109 0.2431 H 0 0 0 0 0 0 3.4184 2.4783 4.4885 H 0 0 0 0 0 0 0.6585 -1.2019 3.7006 H 0 0 0 0 0 0 0.3914 -1.2429 1.9760 H 0 0 0 0 0 0 -0.1952 -0.2306 -2.1198 H 0 0 0 0 0 0 -0.2987 -2.6973 -0.3428 H 0 0 0 0 0 0 1.0644 -2.2096 -1.3295 H 0 0 0 0 0 0 -0.1868 -4.0015 -2.4202 H 0 0 0 0 0 0 -0.1432 -2.5511 -3.3877 H 0 0 0 0 0 0 -2.4904 -3.5315 -1.6974 H 0 0 0 0 0 0 -2.4175 -3.4807 -3.4416 H 0 0 0 0 0 0 -3.7180 -1.5552 -2.4963 H 0 0 0 0 0 0 -2.3481 -1.0231 -3.4354 H 0 0 0 0 0 0 -2.5135 0.2668 -1.3935 H 0 0 0 0 0 0 -2.5154 -1.1660 -0.3914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 M END $$$$ Bromocriptine mesylate 3D Schrodinger Suite 2020-1. 83 89 0 0 1 0 999 V2000 5.8894 12.9529 -0.8604 Br 0 0 0 0 0 0 4.1697 12.1639 -0.6638 C 0 0 0 0 0 0 3.0326 12.9510 -0.6467 N 0 0 0 0 0 0 1.9075 12.1686 -0.4648 C 0 0 0 0 0 0 0.5386 12.4321 -0.3548 C 0 0 0 0 0 0 -0.2994 11.3226 -0.1824 C 0 0 0 0 0 0 0.1918 10.0116 -0.1428 C 0 0 0 0 0 0 1.5629 9.7375 -0.2673 C 0 0 0 0 0 0 2.3927 10.8508 -0.3978 C 0 0 0 0 0 0 3.8090 10.8383 -0.4849 C 0 0 0 0 0 0 4.5286 9.5105 -0.3010 C 0 0 0 0 0 0 3.6487 8.3077 -0.8050 C 0 0 2 0 0 0 2.1739 8.3836 -0.3150 C 0 0 0 0 0 0 1.4871 7.2499 -0.0545 C 0 0 0 0 0 0 4.3068 6.9945 -0.6058 N 0 0 1 0 0 0 4.7526 6.7529 0.7711 C 0 0 0 0 0 0 3.4112 5.9139 -1.0421 C 0 0 0 0 0 0 2.0684 5.8513 -0.2404 C 0 0 2 0 0 0 1.0646 4.9021 -0.9266 C 0 0 0 0 0 0 0.1765 4.2953 -0.1088 N 0 0 0 0 0 0 -0.8950 3.3785 -0.4665 C 0 0 2 0 0 0 -1.9685 4.0002 -1.4196 C 0 0 0 0 0 0 -2.4669 5.3770 -0.9207 C 0 0 0 0 0 0 -3.1771 3.0625 -1.6677 C 0 0 0 0 0 0 -1.5386 2.9636 0.6999 O 0 0 0 0 0 0 -0.8466 1.8776 1.2333 C 0 0 2 0 0 0 -0.3966 1.2168 0.0495 N 0 0 0 0 0 0 -0.3239 2.0384 -1.0139 C 0 0 0 0 0 0 0.0694 1.8153 -2.1591 O 0 0 0 0 0 0 0.0991 -0.1777 0.1094 C 0 0 1 0 0 0 1.6649 -0.1966 0.0182 C 0 0 0 0 0 0 2.2179 -0.8998 -1.2450 C 0 0 0 0 0 0 1.9157 -2.4110 -1.2633 C 0 0 0 0 0 0 3.7269 -0.6427 -1.4097 C 0 0 0 0 0 0 -0.3715 -1.0124 1.3469 C 0 0 0 0 0 0 -1.2013 -0.3770 2.2191 N 0 0 0 0 0 0 -1.8377 0.9203 1.9092 C 0 0 1 0 0 0 -2.4470 1.3640 3.2502 C 0 0 0 0 0 0 -1.8549 0.4291 4.2953 C 0 0 0 0 0 0 -1.5626 -0.8702 3.5473 C 0 0 0 0 0 0 0.0313 -2.1586 1.5528 O 0 0 0 0 0 0 0.1941 2.2366 2.0678 O 0 0 0 0 0 0 1.0759 4.7445 -2.1490 O 0 0 0 0 0 0 3.0720 13.9551 -0.7455 H 0 0 0 0 0 0 0.1403 13.4351 -0.3978 H 0 0 0 0 0 0 -1.3640 11.4822 -0.0918 H 0 0 0 0 0 0 -0.5207 9.2073 -0.0385 H 0 0 0 0 0 0 4.7430 9.4076 0.7623 H 0 0 0 0 0 0 5.4927 9.5181 -0.8110 H 0 0 0 0 0 0 3.5837 8.4338 -1.8875 H 0 0 0 0 0 0 0.4747 7.3264 0.3131 H 0 0 0 0 0 0 5.1199 5.7323 0.8864 H 0 0 0 0 0 0 5.5829 7.4085 1.0323 H 0 0 0 0 0 0 3.9542 6.9097 1.4976 H 0 0 0 0 0 0 3.9324 4.9589 -0.9544 H 0 0 0 0 0 0 3.2377 6.0494 -2.1115 H 0 0 0 0 0 0 2.2435 5.4165 0.7454 H 0 0 0 0 0 0 0.2187 4.5425 0.8690 H 0 0 0 0 0 0 -1.4899 4.1654 -2.3865 H 0 0 0 0 0 0 -2.9261 5.3012 0.0655 H 0 0 0 0 0 0 -1.6602 6.1071 -0.8558 H 0 0 0 0 0 0 -3.2121 5.7946 -1.5987 H 0 0 0 0 0 0 -3.7133 2.8411 -0.7442 H 0 0 0 0 0 0 -3.8896 3.5167 -2.3571 H 0 0 0 0 0 0 -2.8756 2.1132 -2.1105 H 0 0 0 0 0 0 -0.3047 -0.6905 -0.7642 H 0 0 0 0 0 0 2.1259 -0.6540 0.8969 H 0 0 0 0 0 0 2.0539 0.8235 0.0401 H 0 0 0 0 0 0 1.7259 -0.4584 -2.1132 H 0 0 0 0 0 0 2.3654 -2.9176 -0.4085 H 0 0 0 0 0 0 0.8443 -2.6099 -1.2387 H 0 0 0 0 0 0 2.3055 -2.8797 -2.1675 H 0 0 0 0 0 0 4.2961 -1.0571 -0.5767 H 0 0 0 0 0 0 4.1069 -1.0928 -2.3276 H 0 0 0 0 0 0 3.9436 0.4251 -1.4608 H 0 0 0 0 0 0 -2.6514 0.7440 1.2024 H 0 0 0 0 0 0 -3.5304 1.2400 3.2172 H 0 0 0 0 0 0 -2.2525 2.4127 3.4796 H 0 0 0 0 0 0 -2.5048 0.2754 5.1571 H 0 0 0 0 0 0 -0.9210 0.8482 4.6746 H 0 0 0 0 0 0 -0.7567 -1.4294 4.0251 H 0 0 0 0 0 0 -2.4637 -1.4805 3.4740 H 0 0 0 0 0 0 0.3961 1.4799 2.6232 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 10 2 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 43 2 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 59 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 63 1 0 0 0 24 64 1 0 0 0 24 65 1 0 0 0 25 26 1 0 0 0 26 37 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 67 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 69 1 0 0 0 33 70 1 0 0 0 33 71 1 0 0 0 33 72 1 0 0 0 34 73 1 0 0 0 34 74 1 0 0 0 34 75 1 0 0 0 35 36 1 0 0 0 35 41 2 0 0 0 36 40 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 76 1 0 0 0 38 39 1 0 0 0 38 77 1 0 0 0 38 78 1 0 0 0 39 40 1 0 0 0 39 79 1 0 0 0 39 80 1 0 0 0 40 81 1 0 0 0 40 82 1 0 0 0 42 83 1 0 0 0 M END $$$$ Budesonide 3D Schrodinger Suite 2020-1. 65 69 0 0 1 0 999 V2000 -2.3763 0.6932 -0.1427 C 0 0 0 0 0 0 -0.8908 1.0753 -0.1748 C 0 0 0 0 0 0 0.0371 -0.1179 0.1217 C 0 0 0 0 0 0 1.5069 0.2794 0.1145 C 0 0 1 0 0 0 2.2894 -0.8268 0.3865 O 0 0 0 0 0 0 3.4663 -0.7637 -0.4014 C 0 0 1 0 0 0 3.5630 -1.9670 -1.3512 C 0 0 0 0 0 0 3.2309 -1.4333 -2.7580 C 0 0 2 0 0 0 3.7146 -2.2659 -3.9940 C 0 0 2 0 0 0 3.2792 -3.7512 -3.9030 C 0 0 0 0 0 0 4.3415 -4.7335 -3.3901 C 0 0 0 0 0 0 5.5940 -4.5917 -4.2419 C 0 0 0 0 0 0 6.0353 -5.5942 -5.0397 C 0 0 0 0 0 0 7.1978 -5.5174 -5.9243 C 0 0 0 0 0 0 7.5990 -6.4654 -6.5963 O 0 0 0 0 0 0 7.8211 -4.1981 -5.9482 C 0 0 0 0 0 0 7.4273 -3.1686 -5.1719 C 0 0 0 0 0 0 6.2867 -3.2092 -4.1351 C 0 0 1 0 0 0 5.2220 -2.0788 -4.4349 C 0 0 2 0 0 0 5.7500 -0.6153 -4.2720 C 0 0 2 0 0 0 5.2522 0.0514 -2.9730 C 0 0 0 0 0 0 3.7030 0.0467 -2.7519 C 0 0 2 0 0 0 3.2888 0.4871 -1.2972 C 0 0 1 0 0 0 1.8857 0.6794 -1.1593 O 0 0 0 0 0 0 4.0488 1.7490 -0.7857 C 0 0 0 0 0 0 5.1257 1.6478 -0.1914 O 0 0 0 0 0 0 3.3807 3.1139 -1.0376 C 0 0 0 0 0 0 4.1836 4.1669 -0.5353 O 0 0 0 0 0 0 2.9705 0.9007 -3.8250 C 0 0 0 0 0 0 5.4879 0.1779 -5.4158 O 0 0 0 0 0 0 6.9844 -3.0988 -2.7539 C 0 0 0 0 0 0 -3.0053 1.5573 -0.3579 H 0 0 0 0 0 0 -2.6029 -0.0741 -0.8837 H 0 0 0 0 0 0 -2.6655 0.3094 0.8363 H 0 0 0 0 0 0 -0.7112 1.8700 0.5509 H 0 0 0 0 0 0 -0.6538 1.4958 -1.1533 H 0 0 0 0 0 0 -0.1117 -0.9098 -0.6146 H 0 0 0 0 0 0 -0.1946 -0.5415 1.1002 H 0 0 0 0 0 0 1.7158 1.0677 0.8414 H 0 0 0 0 0 0 4.3525 -0.7114 0.2336 H 0 0 0 0 0 0 2.8366 -2.7354 -1.0815 H 0 0 0 0 0 0 4.5460 -2.4144 -1.2917 H 0 0 0 0 0 0 2.1394 -1.4227 -2.8225 H 0 0 0 0 0 0 3.1423 -1.8586 -4.8310 H 0 0 0 0 0 0 3.0521 -4.0707 -4.9225 H 0 0 0 0 0 0 2.3182 -3.8606 -3.3987 H 0 0 0 0 0 0 3.9449 -5.7481 -3.4550 H 0 0 0 0 0 0 4.5445 -4.5768 -2.3319 H 0 0 0 0 0 0 5.4678 -6.5137 -5.0412 H 0 0 0 0 0 0 8.6447 -4.0249 -6.6256 H 0 0 0 0 0 0 7.9819 -2.2488 -5.2866 H 0 0 0 0 0 0 5.1063 -2.1890 -5.5176 H 0 0 0 0 0 0 6.8377 -0.6202 -4.2151 H 0 0 0 0 0 0 5.6287 1.0752 -2.9440 H 0 0 0 0 0 0 5.7452 -0.4454 -2.1366 H 0 0 0 0 0 0 2.4100 3.1436 -0.5426 H 0 0 0 0 0 0 3.2252 3.2620 -2.1053 H 0 0 0 0 0 0 3.7259 4.9982 -0.6799 H 0 0 0 0 0 0 3.3980 1.9003 -3.8991 H 0 0 0 0 0 0 3.0222 0.4553 -4.8169 H 0 0 0 0 0 0 1.9089 1.0162 -3.6071 H 0 0 0 0 0 0 5.9232 1.0264 -5.3047 H 0 0 0 0 0 0 7.7641 -3.8553 -2.6474 H 0 0 0 0 0 0 7.4686 -2.1333 -2.6095 H 0 0 0 0 0 0 6.3169 -3.2538 -1.9153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 M END $$$$ Butenafine HCl 3D Schrodinger Suite 2020-1. 51 53 0 0 1 0 999 V2000 -1.2490 6.2516 0.1624 C 0 0 0 0 0 0 -2.0733 5.0535 0.7049 C 0 0 0 0 0 0 -2.1016 5.1754 2.2486 C 0 0 0 0 0 0 -3.5144 5.1928 0.1552 C 0 0 0 0 0 0 -1.4899 3.6749 0.3033 C 0 0 0 0 0 0 -2.1364 2.5040 0.7273 C 0 0 0 0 0 0 -1.6217 1.2492 0.4163 C 0 0 0 0 0 0 -0.4396 1.1436 -0.3153 C 0 0 0 0 0 0 0.1917 2.2978 -0.7816 C 0 0 0 0 0 0 -0.3238 3.5517 -0.4688 C 0 0 0 0 0 0 0.1609 -0.2286 -0.6035 C 0 0 0 0 0 0 1.5451 -0.3734 -0.1233 N 0 0 2 0 0 0 2.1666 -1.5030 -0.8112 C 0 0 0 0 0 0 1.6594 -0.6004 1.3286 C 0 0 0 0 0 0 1.2353 0.5794 2.2095 C 0 0 0 0 0 0 0.1968 0.3925 3.1239 C 0 0 0 0 0 0 -0.2418 1.4305 3.9349 C 0 0 0 0 0 0 0.3585 2.6813 3.8659 C 0 0 0 0 0 0 1.4406 2.9105 2.9827 C 0 0 0 0 0 0 2.0644 4.1810 2.9111 C 0 0 0 0 0 0 3.1349 4.3934 2.0495 C 0 0 0 0 0 0 3.6118 3.3612 1.2520 C 0 0 0 0 0 0 3.0206 2.1022 1.2951 C 0 0 0 0 0 0 1.9106 1.8436 2.1501 C 0 0 0 0 0 0 -1.2054 6.2535 -0.9276 H 0 0 0 0 0 0 -1.6846 7.2061 0.4616 H 0 0 0 0 0 0 -0.2249 6.2416 0.5386 H 0 0 0 0 0 0 -2.7248 4.4107 2.7130 H 0 0 0 0 0 0 -1.1011 5.0806 2.6727 H 0 0 0 0 0 0 -2.4971 6.1406 2.5682 H 0 0 0 0 0 0 -4.1865 4.4359 0.5606 H 0 0 0 0 0 0 -3.9471 6.1626 0.4049 H 0 0 0 0 0 0 -3.5362 5.0987 -0.9315 H 0 0 0 0 0 0 -3.0389 2.5585 1.3175 H 0 0 0 0 0 0 -2.1262 0.3631 0.7732 H 0 0 0 0 0 0 1.1016 2.2248 -1.3594 H 0 0 0 0 0 0 0.2133 4.4153 -0.8281 H 0 0 0 0 0 0 0.1199 -0.3496 -1.6876 H 0 0 0 0 0 0 -0.4632 -1.0257 -0.1949 H 0 0 0 0 0 0 3.2111 -1.6110 -0.5149 H 0 0 0 0 0 0 1.6522 -2.4409 -0.5937 H 0 0 0 0 0 0 2.1558 -1.3525 -1.8917 H 0 0 0 0 0 0 2.7021 -0.8080 1.5756 H 0 0 0 0 0 0 1.1102 -1.4998 1.6143 H 0 0 0 0 0 0 -0.2979 -0.5655 3.1916 H 0 0 0 0 0 0 -1.0606 1.2658 4.6198 H 0 0 0 0 0 0 0.0040 3.4849 4.4954 H 0 0 0 0 0 0 1.7041 4.9881 3.5327 H 0 0 0 0 0 0 3.6021 5.3660 2.0039 H 0 0 0 0 0 0 4.4473 3.5381 0.5908 H 0 0 0 0 0 0 3.4137 1.3216 0.6622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 M END $$$$ Butoconazole nitrate 3D Schrodinger Suite 2020-1. 42 44 0 0 1 0 999 V2000 -5.2542 -0.5126 0.5431 C 0 0 0 0 0 0 -4.4348 -1.4906 -0.0155 C 0 0 0 0 0 0 -3.0652 -1.5028 0.2535 C 0 0 0 0 0 0 -2.5083 -0.5225 1.0935 C 0 0 0 0 0 0 -3.3399 0.4608 1.6577 C 0 0 0 0 0 0 -4.7072 0.4595 1.3771 C 0 0 0 0 0 0 -2.7218 1.6968 2.7017 Cl 0 0 0 0 0 0 -0.7652 -0.5270 1.4417 S 0 0 0 0 0 0 0.0341 0.2438 -0.0030 C 0 0 2 0 0 0 1.5764 0.1016 0.0481 C 0 0 0 0 0 0 2.0786 -1.3548 -0.0263 C 0 0 0 0 0 0 3.5969 -1.4508 -0.0053 C 0 0 0 0 0 0 4.3135 -1.4392 -1.2049 C 0 0 0 0 0 0 5.7033 -1.5242 -1.1847 C 0 0 0 0 0 0 6.3727 -1.6188 0.0345 C 0 0 0 0 0 0 5.6623 -1.6288 1.2339 C 0 0 0 0 0 0 4.2727 -1.5441 1.2143 C 0 0 0 0 0 0 8.0955 -1.7228 0.0588 Cl 0 0 0 0 0 0 -0.4420 1.7061 -0.1975 C 0 0 0 0 0 0 0.1132 2.3199 -1.3968 N 0 0 0 0 0 0 -0.1510 1.9977 -2.7032 C 0 0 0 0 0 0 0.6287 2.8597 -3.4600 C 0 0 0 0 0 0 1.3423 3.6745 -2.7025 N 0 0 0 0 0 0 1.0262 3.3441 -1.4727 C 0 0 0 0 0 0 -2.1013 -2.7457 -0.4722 Cl 0 0 0 0 0 0 -6.3133 -0.5088 0.3307 H 0 0 0 0 0 0 -4.8671 -2.2424 -0.6598 H 0 0 0 0 0 0 -5.3491 1.2148 1.8071 H 0 0 0 0 0 0 -0.3216 -0.3320 -0.8589 H 0 0 0 0 0 0 1.9486 0.5704 0.9605 H 0 0 0 0 0 0 2.0305 0.6553 -0.7743 H 0 0 0 0 0 0 1.7021 -1.8368 -0.9301 H 0 0 0 0 0 0 1.6792 -1.9444 0.8001 H 0 0 0 0 0 0 3.7968 -1.3633 -2.1507 H 0 0 0 0 0 0 6.2569 -1.5158 -2.1123 H 0 0 0 0 0 0 6.1842 -1.7013 2.1769 H 0 0 0 0 0 0 3.7237 -1.5496 2.1448 H 0 0 0 0 0 0 -0.1723 2.3178 0.6649 H 0 0 0 0 0 0 -1.5270 1.7528 -0.2953 H 0 0 0 0 0 0 -0.8445 1.2115 -2.9639 H 0 0 0 0 0 0 0.6789 2.8951 -4.5384 H 0 0 0 0 0 0 1.4138 3.7913 -0.5690 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 24 42 1 0 0 0 M END $$$$ Cabozantinib malate (XL184) 3D Schrodinger Suite 2020-1. 61 65 0 0 1 0 999 V2000 1.2190 4.8490 -0.2080 C 0 0 0 0 0 0 -0.1966 4.7836 -0.0700 O 0 0 0 0 0 0 -0.8211 3.5507 0.0123 C 0 0 0 0 0 0 -0.1286 2.3313 -0.0432 C 0 0 0 0 0 0 -0.8147 1.0962 0.0481 C 0 0 0 0 0 0 -0.1552 -0.1646 -0.0078 C 0 0 0 0 0 0 -0.9189 -1.3299 0.1074 C 0 0 0 0 0 0 -2.2983 -1.2250 0.2518 C 0 0 0 0 0 0 -2.9577 -0.0426 0.2957 N 0 0 0 0 0 0 -2.2327 1.1067 0.1984 C 0 0 0 0 0 0 -2.9136 2.3435 0.2499 C 0 0 0 0 0 0 -2.2142 3.5568 0.1573 C 0 0 0 0 0 0 -2.8312 4.7954 0.2018 O 0 0 0 0 0 0 -4.2452 4.8731 0.3480 C 0 0 0 0 0 0 1.2162 -0.2228 -0.1323 O 0 0 0 0 0 0 1.8155 -0.9201 -1.1622 C 0 0 0 0 0 0 1.1855 -1.1703 -2.3895 C 0 0 0 0 0 0 1.8621 -1.8502 -3.3983 C 0 0 0 0 0 0 3.1805 -2.2640 -3.2016 C 0 0 0 0 0 0 3.8105 -2.0221 -1.9726 C 0 0 0 0 0 0 3.1289 -1.3453 -0.9652 C 0 0 0 0 0 0 3.7944 -2.9496 -4.2638 N 0 0 0 0 0 0 5.1054 -2.9776 -4.5950 C 0 0 0 0 0 0 5.9543 -2.3098 -3.9978 O 0 0 0 0 0 0 5.5304 -3.8531 -5.8197 C 0 0 0 0 0 0 7.0302 -4.1512 -5.9080 C 0 0 0 0 0 0 6.4286 -3.1028 -6.8068 C 0 0 0 0 0 0 4.6451 -4.9750 -6.4564 C 0 0 0 0 0 0 4.9612 -5.4515 -7.5491 O 0 0 0 0 0 0 3.5784 -5.4083 -5.7465 N 0 0 0 0 0 0 2.6091 -6.3745 -6.0752 C 0 0 0 0 0 0 1.8416 -6.8540 -5.0100 C 0 0 0 0 0 0 0.8501 -7.8058 -5.2322 C 0 0 0 0 0 0 0.6176 -8.2734 -6.5231 C 0 0 0 0 0 0 1.3661 -7.7926 -7.5949 C 0 0 0 0 0 0 2.3594 -6.8412 -7.3766 C 0 0 0 0 0 0 -0.3459 -9.1973 -6.7384 F 0 0 0 0 0 0 1.5276 5.8934 -0.2530 H 0 0 0 0 0 0 1.7252 4.3924 0.6439 H 0 0 0 0 0 0 1.5551 4.3663 -1.1270 H 0 0 0 0 0 0 0.9445 2.3057 -0.1581 H 0 0 0 0 0 0 -0.4468 -2.3011 0.0853 H 0 0 0 0 0 0 -2.9069 -2.1130 0.3400 H 0 0 0 0 0 0 -3.9874 2.3240 0.3638 H 0 0 0 0 0 0 -4.5488 5.9196 0.3580 H 0 0 0 0 0 0 -4.7609 4.3885 -0.4824 H 0 0 0 0 0 0 -4.5752 4.4257 1.2868 H 0 0 0 0 0 0 0.1745 -0.8355 -2.5696 H 0 0 0 0 0 0 1.3601 -2.0378 -4.3369 H 0 0 0 0 0 0 4.8186 -2.3571 -1.7797 H 0 0 0 0 0 0 3.6225 -1.1519 -0.0241 H 0 0 0 0 0 0 3.1562 -3.3921 -4.9091 H 0 0 0 0 0 0 7.3716 -5.0870 -6.3532 H 0 0 0 0 0 0 7.7012 -3.8358 -5.1077 H 0 0 0 0 0 0 6.6744 -2.0551 -6.6260 H 0 0 0 0 0 0 6.3565 -3.3057 -7.8763 H 0 0 0 0 0 0 3.4893 -5.0354 -4.8126 H 0 0 0 0 0 0 2.0118 -6.4973 -4.0037 H 0 0 0 0 0 0 0.2632 -8.1792 -4.4059 H 0 0 0 0 0 0 1.1735 -8.1529 -8.5949 H 0 0 0 0 0 0 2.9043 -6.4760 -8.2327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END $$$$ Candesartan Cilexetil 3D Schrodinger Suite 2020-1. 79 84 0 0 1 0 999 V2000 -3.3322 -5.7642 -2.1215 C 0 0 0 0 0 0 -3.3630 -4.4576 -1.3233 C 0 0 0 0 0 0 -2.0321 -4.1288 -0.9274 O 0 0 0 0 0 0 -1.8556 -2.9768 -0.1916 C 0 0 0 0 0 0 -2.8234 -2.1779 0.1832 N 0 0 0 0 0 0 -2.1871 -1.1692 0.8471 C 0 0 0 0 0 0 -2.7690 -0.0377 1.4299 C 0 0 0 0 0 0 -1.9327 0.8848 2.0474 C 0 0 0 0 0 0 -0.5560 0.6877 2.0986 C 0 0 0 0 0 0 0.0758 -0.4386 1.5441 C 0 0 0 0 0 0 -0.7749 -1.3674 0.8991 C 0 0 0 0 0 0 -0.5979 -2.5648 0.2053 N 0 0 0 0 0 0 0.6500 -3.2555 -0.1315 C 0 0 0 0 0 0 1.5394 -2.5447 -1.1501 C 0 0 0 0 0 0 0.9881 -1.7871 -2.1884 C 0 0 0 0 0 0 1.8167 -1.2010 -3.1402 C 0 0 0 0 0 0 3.2030 -1.3779 -3.0798 C 0 0 0 0 0 0 3.7507 -2.1127 -2.0236 C 0 0 0 0 0 0 2.9245 -2.6991 -1.0691 C 0 0 0 0 0 0 4.0857 -0.7857 -4.1226 C 0 0 0 0 0 0 5.0345 0.1575 -3.7067 C 0 0 0 0 0 0 5.8616 0.8037 -4.6192 C 0 0 0 0 0 0 5.7487 0.5197 -5.9735 C 0 0 0 0 0 0 4.8224 -0.4238 -6.4075 C 0 0 0 0 0 0 3.9929 -1.1084 -5.5015 C 0 0 0 0 0 0 3.0698 -2.1575 -6.0821 C 0 0 0 0 0 0 2.6893 -2.1579 -7.3465 N 0 0 0 0 0 0 1.9203 -3.2478 -7.4097 N 0 0 3 0 0 0 1.8193 -3.9148 -6.2636 N 0 0 0 0 0 0 2.5973 -3.1853 -5.3911 N 0 0 0 0 0 0 1.5551 -0.5414 1.6752 C 0 0 0 0 0 0 2.1310 -1.5583 2.0678 O 0 0 0 0 0 0 2.1738 0.6137 1.2733 O 0 0 0 0 0 0 3.5758 0.6738 1.3249 C 0 0 2 0 0 0 4.0077 1.0083 2.7610 C 0 0 0 0 0 0 4.0151 1.7163 0.4954 O 0 0 0 0 0 0 5.2373 1.5975 -0.0896 C 0 0 0 0 0 0 6.0167 0.6427 -0.0023 O 0 0 0 0 0 0 5.4515 2.7341 -0.7871 O 0 0 0 0 0 0 6.6692 2.9745 -1.4906 C 0 0 0 0 0 0 6.4198 4.0444 -2.5749 C 0 0 0 0 0 0 7.7030 4.3188 -3.3866 C 0 0 0 0 0 0 8.8886 4.7027 -2.4766 C 0 0 0 0 0 0 9.1073 3.6804 -1.3414 C 0 0 0 0 0 0 7.8116 3.4212 -0.5460 C 0 0 0 0 0 0 -4.3340 -6.0472 -2.4455 H 0 0 0 0 0 0 -2.7090 -5.6667 -3.0111 H 0 0 0 0 0 0 -2.9331 -6.5821 -1.5208 H 0 0 0 0 0 0 -4.0032 -4.5771 -0.4471 H 0 0 0 0 0 0 -3.7858 -3.6601 -1.9375 H 0 0 0 0 0 0 -3.8367 0.1231 1.3956 H 0 0 0 0 0 0 -2.3586 1.7698 2.4974 H 0 0 0 0 0 0 0.0338 1.4425 2.6009 H 0 0 0 0 0 0 0.4143 -4.2422 -0.5323 H 0 0 0 0 0 0 1.1839 -3.4473 0.7976 H 0 0 0 0 0 0 -0.0814 -1.6611 -2.2731 H 0 0 0 0 0 0 1.3771 -0.6275 -3.9435 H 0 0 0 0 0 0 4.8202 -2.2497 -1.9532 H 0 0 0 0 0 0 3.3635 -3.2833 -0.2732 H 0 0 0 0 0 0 5.1226 0.4060 -2.6606 H 0 0 0 0 0 0 6.5838 1.5285 -4.2775 H 0 0 0 0 0 0 6.3847 1.0223 -6.6872 H 0 0 0 0 0 0 4.7775 -0.6358 -7.4660 H 0 0 0 0 0 0 1.4584 -3.5436 -8.2578 H 0 0 0 0 0 0 4.0036 -0.2858 1.0173 H 0 0 0 0 0 0 3.5569 1.9479 3.0841 H 0 0 0 0 0 0 3.7030 0.2173 3.4465 H 0 0 0 0 0 0 5.0929 1.1013 2.8155 H 0 0 0 0 0 0 6.9701 2.0533 -1.9938 H 0 0 0 0 0 0 6.1040 4.9806 -2.1115 H 0 0 0 0 0 0 5.6334 3.7184 -3.2570 H 0 0 0 0 0 0 7.5204 5.1130 -4.1117 H 0 0 0 0 0 0 7.9661 3.4337 -3.9676 H 0 0 0 0 0 0 8.7050 5.6874 -2.0436 H 0 0 0 0 0 0 9.7981 4.7987 -3.0712 H 0 0 0 0 0 0 9.8915 4.0338 -0.6708 H 0 0 0 0 0 0 9.4689 2.7414 -1.7636 H 0 0 0 0 0 0 8.0100 2.6593 0.2086 H 0 0 0 0 0 0 7.5353 4.3449 -0.0348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 49 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 54 1 0 0 0 13 55 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 16 17 2 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 19 59 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 24 25 2 0 0 0 24 63 1 0 0 0 25 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 45 1 0 0 0 40 41 1 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 41 71 1 0 0 0 42 43 1 0 0 0 42 72 1 0 0 0 42 73 1 0 0 0 43 44 1 0 0 0 43 74 1 0 0 0 43 75 1 0 0 0 44 45 1 0 0 0 44 76 1 0 0 0 44 77 1 0 0 0 45 78 1 0 0 0 45 79 1 0 0 0 M END $$$$ Carbazochrome sodium sulfonate (AC-17) 3D Schrodinger Suite 2020-1. 31 32 0 0 1 0 999 V2000 -0.0566 -0.2632 0.2866 C 0 0 0 0 0 0 1.3906 -0.1737 0.4237 N 0 0 0 0 0 0 2.2540 -1.2769 -0.0066 C 0 0 2 0 0 0 3.6678 -0.7977 0.3615 C 0 0 0 0 0 0 3.5170 0.6922 0.2114 C 0 0 0 0 0 0 4.4179 1.6754 0.0029 C 0 0 0 0 0 0 4.0791 3.0785 -0.1705 C 0 0 0 0 0 0 5.0321 3.9357 -0.3229 N 0 0 0 0 0 0 4.7677 5.2539 -0.4905 N 0 0 0 0 0 0 5.7382 6.1762 -0.6071 C 0 0 0 0 0 0 6.9487 5.9500 -0.5811 O 0 0 0 0 0 0 5.2461 7.4069 -0.7555 N 0 0 0 0 0 0 2.5874 3.4043 -0.1522 C 0 0 0 0 0 0 2.1404 4.5431 -0.2994 O 0 0 0 0 0 0 1.6679 2.2627 0.0575 C 0 0 0 0 0 0 2.1027 0.9939 0.2370 C 0 0 0 0 0 0 2.1212 -1.7173 -1.8653 S 0 0 0 0 0 0 0.7525 -2.2252 -2.0106 O 0 0 0 0 0 0 2.3770 -0.4527 -2.5641 O 0 0 0 0 0 0 3.1606 -2.7353 -2.0551 O 0 5 0 0 0 0 -0.5509 0.5189 0.8634 H 0 0 0 0 0 0 -0.3531 -0.1589 -0.7574 H 0 0 0 0 0 0 -0.4148 -1.2261 0.6513 H 0 0 0 0 0 0 2.0040 -2.2044 0.5093 H 0 0 0 0 0 0 4.4401 -1.2225 -0.2803 H 0 0 0 0 0 0 3.9100 -1.0583 1.3925 H 0 0 0 0 0 0 5.4575 1.3822 -0.0399 H 0 0 0 0 0 0 3.7884 5.5016 -0.5088 H 0 0 0 0 0 0 5.8729 8.1928 -0.8478 H 0 0 0 0 0 0 4.2487 7.5593 -0.7840 H 0 0 0 0 0 0 0.6046 2.4520 0.0645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 3 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 M CHG 1 20 -1 M END $$$$ Carbidopa 3D Schrodinger Suite 2020-1. 30 30 0 0 1 0 999 V2000 -0.7417 -0.6878 1.2771 C 0 0 0 0 0 0 -0.1543 -0.0634 -0.0223 C 0 0 1 0 0 0 1.4072 -0.1370 0.0019 C 0 0 0 0 0 0 2.0173 -1.5397 0.0014 C 0 0 0 0 0 0 2.3081 -2.1845 -1.2057 C 0 0 0 0 0 0 2.8669 -3.4639 -1.2093 C 0 0 0 0 0 0 3.1473 -4.1056 0.0038 C 0 0 0 0 0 0 2.8663 -3.4613 1.2099 C 0 0 0 0 0 0 2.3061 -2.1840 1.2088 C 0 0 0 0 0 0 3.6979 -5.3625 0.0278 O 0 0 0 0 0 0 3.1340 -4.0749 -2.4082 O 0 0 0 0 0 0 -0.7406 -0.7448 -1.2997 C 0 0 0 0 0 0 -1.4362 -1.7595 -1.2735 O 0 0 0 0 0 0 -0.3704 -0.1069 -2.4513 O 0 0 0 0 0 0 -0.4803 1.3770 -0.0239 N 0 0 2 0 0 0 -1.8942 1.7069 -0.0977 N 0 0 0 0 0 0 -0.5051 -1.7491 1.3599 H 0 0 0 0 0 0 -0.3456 -0.2009 2.1694 H 0 0 0 0 0 0 -1.8290 -0.6072 1.3216 H 0 0 0 0 0 0 1.7915 0.3943 0.8754 H 0 0 0 0 0 0 1.8287 0.4096 -0.8449 H 0 0 0 0 0 0 2.0950 -1.6927 -2.1441 H 0 0 0 0 0 0 3.0806 -3.9479 2.1505 H 0 0 0 0 0 0 2.0928 -1.6973 2.1495 H 0 0 0 0 0 0 3.8424 -5.6908 0.9182 H 0 0 0 0 0 0 3.4976 -4.9564 -2.2955 H 0 0 0 0 0 0 -0.7231 -0.5377 -3.2331 H 0 0 0 0 0 0 -0.0130 1.8731 -0.7707 H 0 0 0 0 0 0 -2.0036 2.6573 0.2279 H 0 0 0 0 0 0 -2.1762 1.6356 -1.0655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M END $$$$ Carbimazole 3D Schrodinger Suite 2020-1. 22 22 0 0 1 0 999 V2000 -0.3618 1.5833 -0.0000 C 0 0 0 0 0 0 -0.1461 0.0668 -0.0000 C 0 0 0 0 0 0 1.2490 -0.2112 0.0000 O 0 0 0 0 0 0 1.7186 -1.4952 0.0000 C 0 0 0 0 0 0 0.9522 -2.4637 0.0000 O 0 0 0 0 0 0 3.1428 -1.5616 0.0000 N 0 0 0 0 0 0 3.9150 -0.4394 -0.0000 C 0 0 0 0 0 0 5.1871 -0.7999 0.0000 C 0 0 0 0 0 0 5.2271 -2.1358 0.0000 N 0 0 0 0 0 0 3.9658 -2.6778 0.0000 C 0 0 0 0 0 0 3.5892 -4.3171 0.0000 S 0 0 0 0 0 0 6.5333 -2.8008 0.0000 C 0 0 0 0 0 0 -1.4252 1.8231 -0.0000 H 0 0 0 0 0 0 0.0831 2.0447 0.8821 H 0 0 0 0 0 0 0.0831 2.0447 -0.8821 H 0 0 0 0 0 0 -0.6143 -0.3763 -0.8804 H 0 0 0 0 0 0 -0.6143 -0.3763 0.8804 H 0 0 0 0 0 0 3.4885 0.5539 -0.0000 H 0 0 0 0 0 0 6.1017 -0.2236 -0.0000 H 0 0 0 0 0 0 6.4561 -3.8877 0.0000 H 0 0 0 0 0 0 7.1043 -2.5113 -0.8828 H 0 0 0 0 0 0 7.1043 -2.5113 0.8828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 M END $$$$ Cefoselis Sulfate 3D Schrodinger Suite 2020-1. 57 60 0 0 1 0 999 V2000 -4.6781 -2.1661 -0.5902 C 0 0 0 0 0 0 -4.2768 -0.8149 -0.4379 O 0 0 0 0 0 0 -2.8773 -0.7694 -0.2932 N 0 0 0 0 0 0 -2.4138 0.4213 -0.1313 C 0 0 0 0 0 0 -3.2354 1.6488 0.0234 C 0 0 0 0 0 0 -2.9648 2.8719 -0.6023 C 0 0 0 0 0 0 -4.1619 4.0408 -0.1313 S 0 0 0 0 0 0 -4.8931 2.8115 0.8454 C 0 0 0 0 0 0 -4.2968 1.6476 0.8178 N 0 0 0 0 0 0 -6.0110 3.0926 1.5753 N 0 0 0 0 0 0 -0.9359 0.5582 -0.0650 C 0 0 0 0 0 0 -0.4000 1.5900 0.3479 O 0 0 0 0 0 0 -0.1974 -0.5035 -0.4632 N 0 0 0 0 0 0 1.2658 -0.5561 -0.4871 C 0 0 1 0 0 0 2.0142 -0.6233 0.8766 C 0 0 2 0 0 0 2.6307 -1.8907 0.4046 N 0 0 0 0 0 0 1.8040 -1.9905 -0.7227 C 0 0 0 0 0 0 1.5463 -2.8966 -1.5141 O 0 0 0 0 0 0 3.3079 -2.7834 1.1991 C 0 0 0 0 0 0 3.3485 -2.6930 2.5638 C 0 0 0 0 0 0 2.6280 -1.5581 3.3124 C 0 0 0 0 0 0 1.1380 -0.9705 2.4389 S 0 0 0 0 0 0 4.0681 -3.6861 3.4887 C 0 0 0 0 0 0 3.2149 -4.4327 4.4171 N 0 0 0 0 0 0 3.9015 -5.1174 5.4056 C 0 0 0 0 0 0 3.4925 -6.3919 5.5118 C 0 0 0 0 0 0 2.4510 -6.6157 4.5630 C 0 0 0 0 0 0 1.7684 -7.6608 4.3780 N 0 0 0 0 0 0 2.3178 -5.3933 3.8400 N 0 0 0 0 0 0 1.0193 -4.8877 3.3639 C 0 0 0 0 0 0 0.2482 -5.7678 2.3568 C 0 0 0 0 0 0 0.9699 -5.9152 1.1524 O 0 0 0 0 0 0 4.0465 -3.8202 0.4970 C 0 0 0 0 0 0 3.5300 -4.7098 -0.1763 O 0 0 0 0 0 0 5.3969 -3.6569 0.6193 O 0 0 0 0 0 0 -5.7603 -2.2039 -0.7144 H 0 0 0 0 0 0 -4.2308 -2.6256 -1.4738 H 0 0 0 0 0 0 -4.4283 -2.7630 0.2893 H 0 0 0 0 0 0 -2.1643 3.1294 -1.2806 H 0 0 0 0 0 0 -6.4529 2.3907 2.1517 H 0 0 0 0 0 0 -6.4268 4.0127 1.5787 H 0 0 0 0 0 0 -0.6800 -1.3152 -0.8215 H 0 0 0 0 0 0 1.6114 0.1877 -1.2077 H 0 0 0 0 0 0 2.7519 0.1601 1.0592 H 0 0 0 0 0 0 3.2980 -0.7138 3.4758 H 0 0 0 0 0 0 2.2810 -1.8851 4.2929 H 0 0 0 0 0 0 4.7864 -3.1014 4.0658 H 0 0 0 0 0 0 4.6643 -4.4102 2.9345 H 0 0 0 0 0 0 4.6714 -4.6182 5.9765 H 0 0 0 0 0 0 3.8648 -7.1292 6.2073 H 0 0 0 0 0 0 1.0932 -7.5537 3.6350 H 0 0 0 0 0 0 1.0433 -3.8598 3.0087 H 0 0 0 0 0 0 0.3926 -4.8090 4.2536 H 0 0 0 0 0 0 -0.7006 -5.2860 2.1197 H 0 0 0 0 0 0 -0.0163 -6.7421 2.7630 H 0 0 0 0 0 0 1.0655 -5.0527 0.7416 H 0 0 0 0 0 0 5.8892 -4.3272 0.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 3 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 3 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 57 1 0 0 0 M END $$$$ Cilnidipine 3D Schrodinger Suite 2020-1. 64 66 0 0 1 0 999 V2000 0.1060 2.5131 -0.3211 C 0 0 0 0 0 0 -0.5535 1.1602 -0.0539 C 0 0 0 0 0 0 0.0435 -0.0597 0.0745 C 0 0 0 0 0 0 -0.7946 -1.3469 0.3483 C 0 0 2 0 0 0 -2.3208 -1.0739 0.1542 C 0 0 0 0 0 0 -2.8012 0.1956 0.0185 C 0 0 0 0 0 0 -1.9266 1.2552 -0.0641 N 0 0 0 0 0 0 -4.2492 0.6439 -0.1770 C 0 0 0 0 0 0 -3.2260 -2.2551 0.2602 C 0 0 0 0 0 0 -4.4294 -2.1836 0.5213 O 0 0 0 0 0 0 -2.5856 -3.4334 0.0667 O 0 0 0 0 0 0 -3.2541 -4.6845 0.1882 C 0 0 0 0 0 0 -2.3114 -5.8614 -0.0183 C 0 0 0 0 0 0 -1.0292 -5.7867 -0.4334 C 0 0 0 0 0 0 -0.0772 -6.9038 -0.6089 C 0 0 0 0 0 0 -0.3880 -8.2217 -0.2462 C 0 0 0 0 0 0 0.5462 -9.2389 -0.4252 C 0 0 0 0 0 0 1.7941 -8.9436 -0.9674 C 0 0 0 0 0 0 2.1155 -7.6396 -1.3332 C 0 0 0 0 0 0 1.1811 -6.6231 -1.1536 C 0 0 0 0 0 0 -0.4756 -1.9756 1.7220 C 0 0 0 0 0 0 -0.8758 -1.3282 2.8980 C 0 0 0 0 0 0 -0.6085 -1.8782 4.1613 C 0 0 0 0 0 0 0.0725 -3.1031 4.2264 C 0 0 0 0 0 0 0.4756 -3.7565 3.0638 C 0 0 0 0 0 0 0.2034 -3.1955 1.8193 C 0 0 0 0 0 0 -1.0364 -1.1809 5.3983 N 0 3 0 0 0 0 -0.7659 -1.6892 6.4829 O 0 0 0 0 0 0 -1.6456 -0.1198 5.2945 O 0 5 0 0 0 0 1.5260 -0.2150 0.0900 C 0 0 0 0 0 0 2.3143 0.7079 0.3113 O 0 0 0 0 0 0 1.9322 -1.4884 -0.1453 O 0 0 0 0 0 0 3.3085 -1.8484 -0.1352 C 0 0 0 0 0 0 3.3961 -3.3501 -0.4337 C 0 0 0 0 0 0 4.7591 -3.7454 -0.4229 O 0 0 0 0 0 0 4.9464 -5.1241 -0.7035 C 0 0 0 0 0 0 1.0431 2.4259 -0.8683 H 0 0 0 0 0 0 -0.5309 3.1568 -0.9306 H 0 0 0 0 0 0 0.2988 3.0281 0.6204 H 0 0 0 0 0 0 -0.5002 -2.1270 -0.3575 H 0 0 0 0 0 0 -2.3248 2.1832 -0.0633 H 0 0 0 0 0 0 -4.8566 -0.1036 -0.6845 H 0 0 0 0 0 0 -4.7056 0.8688 0.7873 H 0 0 0 0 0 0 -4.3120 1.5418 -0.7944 H 0 0 0 0 0 0 -4.0678 -4.7489 -0.5356 H 0 0 0 0 0 0 -3.6912 -4.7655 1.1848 H 0 0 0 0 0 0 -2.7494 -6.8220 0.2049 H 0 0 0 0 0 0 -0.6320 -4.8087 -0.6624 H 0 0 0 0 0 0 -1.3469 -8.4738 0.1802 H 0 0 0 0 0 0 0.3040 -10.2532 -0.1436 H 0 0 0 0 0 0 2.5184 -9.7329 -1.1059 H 0 0 0 0 0 0 3.0849 -7.4182 -1.7544 H 0 0 0 0 0 0 1.4420 -5.6146 -1.4411 H 0 0 0 0 0 0 -1.3995 -0.3861 2.8193 H 0 0 0 0 0 0 0.2953 -3.5591 5.1801 H 0 0 0 0 0 0 1.0003 -4.6986 3.1268 H 0 0 0 0 0 0 0.5276 -3.7132 0.9299 H 0 0 0 0 0 0 3.6978 -1.6243 0.8594 H 0 0 0 0 0 0 3.8069 -1.2653 -0.9113 H 0 0 0 0 0 0 2.9414 -3.5619 -1.4037 H 0 0 0 0 0 0 2.8332 -3.9122 0.3139 H 0 0 0 0 0 0 6.0093 -5.3622 -0.6666 H 0 0 0 0 0 0 4.4372 -5.7537 0.0280 H 0 0 0 0 0 0 4.5814 -5.3793 -1.6996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 3 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M CHG 2 27 1 29 -1 M END $$$$ Cilomilast 3D Schrodinger Suite 2020-1. 50 52 0 0 1 0 999 V2000 -4.8509 -1.1475 -0.2108 C 0 0 0 0 0 0 -4.0730 0.0446 -0.2052 O 0 0 0 0 0 0 -2.6932 -0.0419 -0.1388 C 0 0 0 0 0 0 -1.9771 1.1631 -0.1268 C 0 0 0 0 0 0 -0.5731 1.1316 -0.0608 C 0 0 0 0 0 0 0.1328 -0.0794 -0.0133 C 0 0 0 0 0 0 -0.6022 -1.2704 -0.0191 C 0 0 0 0 0 0 -1.9920 -1.2561 -0.0823 C 0 0 0 0 0 0 1.6752 -0.1384 0.0738 C 0 0 2 0 0 0 2.1226 -0.6268 1.4826 C 0 0 0 0 0 0 3.6573 -0.7151 1.6467 C 0 0 0 0 0 0 4.2940 0.6577 1.3122 C 0 0 2 0 0 0 3.9397 1.1199 -0.1223 C 0 0 0 0 0 0 2.4021 1.2038 -0.2568 C 0 0 0 0 0 0 5.8290 0.6030 1.4613 C 0 0 0 0 0 0 6.4857 -0.4375 1.4758 O 0 0 0 0 0 0 6.3662 1.8532 1.5729 O 0 0 0 0 0 0 2.1405 -1.1295 -0.9246 C 0 0 0 0 0 0 2.5043 -1.9043 -1.7047 N 0 0 0 0 0 0 -2.7213 2.3304 -0.1835 O 0 0 0 0 0 0 -2.0826 3.6101 -0.1650 C 0 0 0 0 0 0 -1.4753 3.9306 -1.5531 C 0 0 0 0 0 0 -2.2036 5.1731 -2.0785 C 0 0 0 0 0 0 -3.5426 5.1710 -1.3480 C 0 0 0 0 0 0 -3.1873 4.6619 0.0492 C 0 0 0 0 0 0 -5.9071 -0.8868 -0.2756 H 0 0 0 0 0 0 -4.6137 -1.7775 -1.0696 H 0 0 0 0 0 0 -4.7084 -1.7212 0.7062 H 0 0 0 0 0 0 -0.0290 2.0597 -0.0524 H 0 0 0 0 0 0 -0.0935 -2.2224 0.0283 H 0 0 0 0 0 0 -2.5092 -2.2035 -0.0852 H 0 0 0 0 0 0 1.6917 -1.6066 1.6958 H 0 0 0 0 0 0 1.7174 0.0418 2.2443 H 0 0 0 0 0 0 3.9952 -1.4922 0.9582 H 0 0 0 0 0 0 3.8448 -0.9991 2.6840 H 0 0 0 0 0 0 3.9652 1.3970 2.0461 H 0 0 0 0 0 0 4.2870 0.4071 -0.8725 H 0 0 0 0 0 0 4.3199 2.1225 -0.3277 H 0 0 0 0 0 0 2.0591 1.9911 0.4159 H 0 0 0 0 0 0 2.1434 1.5323 -1.2651 H 0 0 0 0 0 0 7.3211 1.8306 1.6665 H 0 0 0 0 0 0 -1.3504 3.6867 0.6408 H 0 0 0 0 0 0 -1.6464 3.1073 -2.2490 H 0 0 0 0 0 0 -0.3983 4.0931 -1.4993 H 0 0 0 0 0 0 -2.3236 5.1582 -3.1625 H 0 0 0 0 0 0 -1.6414 6.0730 -1.8229 H 0 0 0 0 0 0 -4.2385 4.4857 -1.8355 H 0 0 0 0 0 0 -4.0069 6.1577 -1.3263 H 0 0 0 0 0 0 -2.8269 5.4750 0.6815 H 0 0 0 0 0 0 -4.0764 4.2423 0.5230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 41 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END $$$$ Cisapride 3D Schrodinger Suite 2020-1. 61 63 0 0 1 0 999 V2000 -2.1166 3.7489 -1.1775 C 0 0 0 0 0 0 -2.3710 2.8766 -0.0834 O 0 0 0 0 0 0 -1.9696 1.5186 -0.2693 C 0 0 1 0 0 0 -0.4397 1.3540 -0.1055 C 0 0 0 0 0 0 -0.0233 -0.0374 -0.3245 N 0 0 2 0 0 0 -0.6878 -0.9526 0.6177 C 0 0 0 0 0 0 -2.2283 -0.8298 0.5933 C 0 0 0 0 0 0 -2.7241 0.6268 0.7406 C 0 0 2 0 0 0 -4.1818 0.7729 0.6861 N 0 0 0 0 0 0 -5.0493 0.3836 1.6416 C 0 0 0 0 0 0 -4.6868 -0.1163 2.7084 O 0 0 0 0 0 0 -6.5170 0.6156 1.3391 C 0 0 0 0 0 0 -6.9733 0.5296 0.0131 C 0 0 0 0 0 0 -8.3151 0.7201 -0.3079 C 0 0 0 0 0 0 -9.2341 1.0020 0.7066 C 0 0 0 0 0 0 -8.7976 1.0895 2.0275 C 0 0 0 0 0 0 -7.4451 0.9008 2.3661 C 0 0 0 0 0 0 -6.9854 1.0026 3.6705 O 0 0 0 0 0 0 -7.8959 1.2737 4.7310 C 0 0 0 0 0 0 -10.5881 1.1999 0.4273 N 0 0 0 0 0 0 -8.7995 0.5957 -1.9664 Cl 0 0 0 0 0 0 1.4392 -0.1377 -0.2701 C 0 0 0 0 0 0 1.9779 -1.5063 -0.7408 C 0 0 0 0 0 0 3.4970 -1.5084 -0.9721 C 0 0 0 0 0 0 4.1638 -1.1954 0.2490 O 0 0 0 0 0 0 5.5432 -1.1224 0.2713 C 0 0 0 0 0 0 6.1286 -0.8200 1.5025 C 0 0 0 0 0 0 7.5123 -0.7247 1.6236 C 0 0 0 0 0 0 8.3181 -0.9323 0.5072 C 0 0 0 0 0 0 7.7498 -1.2352 -0.7277 C 0 0 0 0 0 0 6.3657 -1.3311 -0.8481 C 0 0 0 0 0 0 9.6622 -0.8400 0.6230 F 0 0 0 0 0 0 -2.4999 4.7417 -0.9424 H 0 0 0 0 0 0 -1.0504 3.8477 -1.3814 H 0 0 0 0 0 0 -2.6172 3.4077 -2.0848 H 0 0 0 0 0 0 -2.2715 1.2239 -1.2779 H 0 0 0 0 0 0 -0.1000 1.7107 0.8689 H 0 0 0 0 0 0 0.0633 1.9759 -0.8466 H 0 0 0 0 0 0 -0.3133 -0.7673 1.6261 H 0 0 0 0 0 0 -0.4163 -1.9801 0.3756 H 0 0 0 0 0 0 -2.6310 -1.4435 1.3999 H 0 0 0 0 0 0 -2.5994 -1.2769 -0.3303 H 0 0 0 0 0 0 -2.4067 0.9648 1.7308 H 0 0 0 0 0 0 -4.5569 1.1300 -0.1802 H 0 0 0 0 0 0 -6.2863 0.3011 -0.7898 H 0 0 0 0 0 0 -9.5286 1.3117 2.7903 H 0 0 0 0 0 0 -7.3489 1.3074 5.6730 H 0 0 0 0 0 0 -8.3867 2.2393 4.6012 H 0 0 0 0 0 0 -8.6528 0.4927 4.8175 H 0 0 0 0 0 0 -11.2379 1.2567 1.1981 H 0 0 0 0 0 0 -10.9187 1.0040 -0.5067 H 0 0 0 0 0 0 1.7804 0.0589 0.7482 H 0 0 0 0 0 0 1.8959 0.6426 -0.8817 H 0 0 0 0 0 0 1.4461 -1.8504 -1.6290 H 0 0 0 0 0 0 1.7874 -2.2487 0.0351 H 0 0 0 0 0 0 3.7512 -0.7838 -1.7479 H 0 0 0 0 0 0 3.8083 -2.4938 -1.3236 H 0 0 0 0 0 0 5.5059 -0.6589 2.3706 H 0 0 0 0 0 0 7.9580 -0.4914 2.5797 H 0 0 0 0 0 0 8.3801 -1.3960 -1.5897 H 0 0 0 0 0 0 5.9509 -1.5674 -1.8163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 M END $$$$ Clevidipine Butyrate 3D Schrodinger Suite 2020-1. 53 54 0 0 1 0 999 V2000 -3.8680 -0.9327 -4.7792 C 0 0 0 0 0 0 -3.2724 -0.1668 -3.5917 C 0 0 0 0 0 0 -3.3163 -0.9837 -2.2841 C 0 0 0 0 0 0 -2.6564 -0.3001 -1.0808 C 0 0 0 0 0 0 -2.3367 0.8919 -1.1018 O 0 0 0 0 0 0 -2.4796 -1.1748 -0.0516 O 0 0 0 0 0 0 -1.8682 -0.6903 1.1120 C 0 0 0 0 0 0 -0.4664 -0.7165 1.0323 O 0 0 0 0 0 0 0.2071 0.4753 1.0016 C 0 0 0 0 0 0 -0.3362 1.5761 1.1366 O 0 0 0 0 0 0 1.6697 0.3100 0.7620 C 0 0 0 0 0 0 2.5542 1.3104 1.0436 C 0 0 0 0 0 0 3.8920 1.1419 0.7779 N 0 0 0 0 0 0 4.4608 0.0141 0.2369 C 0 0 0 0 0 0 3.6801 -1.0576 -0.0843 C 0 0 0 0 0 0 2.1219 -1.0104 0.0532 C 0 0 2 0 0 0 1.3974 -1.2538 -1.2964 C 0 0 0 0 0 0 0.5848 -2.3811 -1.5575 C 0 0 0 0 0 0 -0.0091 -2.5331 -2.8211 C 0 0 0 0 0 0 0.1830 -1.5683 -3.8082 C 0 0 0 0 0 0 0.9656 -0.4484 -3.5504 C 0 0 0 0 0 0 1.5684 -0.2960 -2.3056 C 0 0 0 0 0 0 -0.9913 -3.9071 -3.2005 Cl 0 0 0 0 0 0 0.2932 -3.5918 -0.3468 Cl 0 0 0 0 0 0 4.2635 -2.2826 -0.7004 C 0 0 0 0 0 0 5.3441 -2.3032 -1.2962 O 0 0 0 0 0 0 3.4789 -3.3778 -0.5638 O 0 0 0 0 0 0 3.8596 -4.6302 -1.1163 C 0 0 0 0 0 0 5.9848 0.1266 0.1837 C 0 0 0 0 0 0 2.2880 2.6410 1.7484 C 0 0 0 0 0 0 -3.8286 -0.3321 -5.6884 H 0 0 0 0 0 0 -3.3193 -1.8561 -4.9689 H 0 0 0 0 0 0 -4.9116 -1.1931 -4.5993 H 0 0 0 0 0 0 -3.8148 0.7713 -3.4629 H 0 0 0 0 0 0 -2.2430 0.1073 -3.8279 H 0 0 0 0 0 0 -2.8285 -1.9449 -2.4409 H 0 0 0 0 0 0 -4.3527 -1.2044 -2.0275 H 0 0 0 0 0 0 -2.1293 -1.4031 1.8943 H 0 0 0 0 0 0 -2.3002 0.2628 1.4295 H 0 0 0 0 0 0 4.4941 1.9402 0.9193 H 0 0 0 0 0 0 1.8276 -1.8361 0.6977 H 0 0 0 0 0 0 -0.2799 -1.6840 -4.7774 H 0 0 0 0 0 0 1.1093 0.2995 -4.3162 H 0 0 0 0 0 0 2.1803 0.5760 -2.1246 H 0 0 0 0 0 0 3.1011 -5.3791 -0.8886 H 0 0 0 0 0 0 3.9572 -4.5648 -2.2008 H 0 0 0 0 0 0 4.8094 -4.9699 -0.7012 H 0 0 0 0 0 0 6.4843 -0.8344 0.2950 H 0 0 0 0 0 0 6.2946 0.5729 -0.7613 H 0 0 0 0 0 0 6.3683 0.7523 0.9917 H 0 0 0 0 0 0 2.0730 3.4179 1.0145 H 0 0 0 0 0 0 1.4588 2.5859 2.4521 H 0 0 0 0 0 0 3.1494 2.9647 2.3358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END $$$$ Clobetasol propionate 3D Schrodinger Suite 2020-1. 64 67 0 0 1 0 999 V2000 -2.8079 2.6280 0.2796 C 0 0 0 0 0 0 -1.9830 1.3307 0.3432 C 0 0 0 0 0 0 -0.4706 1.5290 0.1862 C 0 0 0 0 0 0 0.0397 2.6407 0.0332 O 0 0 0 0 0 0 0.2091 0.3331 0.2510 O 0 0 0 0 0 0 1.6450 0.1442 0.1451 C 0 0 2 0 0 0 2.1203 0.7041 -1.2685 C 0 0 2 0 0 0 2.5016 -0.5144 -2.1273 C 0 0 0 0 0 0 1.8999 -1.7520 -1.4456 C 0 0 1 0 0 0 1.9619 -1.4205 0.0778 C 0 0 2 0 0 0 1.0432 -2.3653 0.9340 C 0 0 0 0 0 0 -0.2630 -2.9158 0.3071 C 0 0 2 0 0 0 -0.1211 -3.3835 -1.1849 C 0 0 2 0 0 0 0.5647 -2.2885 -2.0668 C 0 0 1 0 0 0 -0.5248 -1.2782 -2.5005 C 0 0 0 0 0 0 -1.6028 -1.9186 -3.4120 C 0 0 0 0 0 0 -1.6022 -3.4518 -3.3109 C 0 0 0 0 0 0 -1.6677 -4.2339 -4.4155 C 0 0 0 0 0 0 -1.6148 -5.6957 -4.4231 C 0 0 0 0 0 0 -1.7045 -6.3677 -5.4485 O 0 0 0 0 0 0 -1.4355 -6.2792 -3.0977 C 0 0 0 0 0 0 -1.3546 -5.5559 -1.9632 C 0 0 0 0 0 0 -1.4373 -4.0195 -1.8688 C 0 0 1 0 0 0 -2.7849 -3.7511 -1.1433 C 0 0 0 0 0 0 0.8084 -4.3481 -1.1235 F 0 0 0 0 0 0 -1.2959 -1.9878 0.5692 O 0 0 0 0 0 0 3.4314 -1.7271 0.5436 C 0 0 0 0 0 0 3.2007 1.8067 -1.3402 C 0 0 0 0 0 0 2.2596 0.8080 1.4457 C 0 0 0 0 0 0 3.3976 1.2782 1.4477 O 0 0 0 0 0 0 1.4285 0.8249 2.7462 C 0 0 0 0 0 0 2.3881 1.3411 4.1641 Cl 0 0 0 0 0 0 -3.8696 2.4137 0.4034 H 0 0 0 0 0 0 -2.5200 3.3256 1.0672 H 0 0 0 0 0 0 -2.6858 3.1329 -0.6795 H 0 0 0 0 0 0 -2.3248 0.6500 -0.4363 H 0 0 0 0 0 0 -2.1629 0.8344 1.2970 H 0 0 0 0 0 0 1.2688 1.1452 -1.7868 H 0 0 0 0 0 0 3.5858 -0.6201 -2.1977 H 0 0 0 0 0 0 2.1556 -0.4048 -3.1556 H 0 0 0 0 0 0 2.5946 -2.5761 -1.6246 H 0 0 0 0 0 0 0.9063 -1.9965 1.9488 H 0 0 0 0 0 0 1.6012 -3.2910 1.0891 H 0 0 0 0 0 0 -0.5610 -3.7898 0.8894 H 0 0 0 0 0 0 0.8903 -2.7743 -2.9906 H 0 0 0 0 0 0 -0.0729 -0.4731 -3.0780 H 0 0 0 0 0 0 -0.9672 -0.7642 -1.6542 H 0 0 0 0 0 0 -1.4040 -1.6372 -4.4476 H 0 0 0 0 0 0 -2.5870 -1.5143 -3.1735 H 0 0 0 0 0 0 -1.7545 -3.7352 -5.3701 H 0 0 0 0 0 0 -1.3628 -7.3535 -3.0091 H 0 0 0 0 0 0 -1.2261 -6.1105 -1.0445 H 0 0 0 0 0 0 -3.6186 -4.2343 -1.6569 H 0 0 0 0 0 0 -2.7847 -4.1376 -0.1232 H 0 0 0 0 0 0 -3.0357 -2.6913 -1.1031 H 0 0 0 0 0 0 -2.1283 -2.3694 0.2810 H 0 0 0 0 0 0 3.7340 -2.7485 0.3078 H 0 0 0 0 0 0 4.1620 -1.0665 0.0756 H 0 0 0 0 0 0 3.5482 -1.6204 1.6230 H 0 0 0 0 0 0 4.1660 1.4595 -0.9706 H 0 0 0 0 0 0 3.3542 2.1294 -2.3706 H 0 0 0 0 0 0 2.9099 2.6904 -0.7714 H 0 0 0 0 0 0 1.0291 -0.1606 2.9724 H 0 0 0 0 0 0 0.6026 1.5294 2.6617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 44 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 M END $$$$ Cyclandelate 3D Schrodinger Suite 2020-1. 44 45 0 0 1 0 999 V2000 -2.6219 -2.2740 2.2383 C 0 0 0 0 0 0 -2.1189 -1.2287 1.2268 C 0 0 1 0 0 0 -0.5705 -1.1895 1.1731 C 0 0 0 0 0 0 -0.0792 -0.1166 0.1729 C 0 0 2 0 0 0 -0.6605 -0.4228 -1.2364 C 0 0 0 0 0 0 -2.2193 -0.4343 -1.2361 C 0 0 0 0 0 0 -2.6438 -1.5226 -0.2034 C 0 0 0 0 0 0 -2.8060 0.9604 -0.8982 C 0 0 0 0 0 0 -2.6864 -0.9136 -2.6301 C 0 0 0 0 0 0 1.3470 -0.0915 0.1696 O 0 0 0 0 0 0 2.0415 0.9924 -0.2599 C 0 0 0 0 0 0 1.5389 2.0375 -0.6846 O 0 0 0 0 0 0 3.5698 0.7687 -0.1825 C 0 0 2 0 0 0 4.0112 0.5381 1.2651 C 0 0 0 0 0 0 3.8029 1.5122 2.2512 C 0 0 0 0 0 0 4.2260 1.2855 3.5579 C 0 0 0 0 0 0 4.8636 0.0893 3.8786 C 0 0 0 0 0 0 5.0831 -0.8814 2.9040 C 0 0 0 0 0 0 4.6590 -0.6558 1.5972 C 0 0 0 0 0 0 4.2487 1.8639 -0.7761 O 0 0 0 0 0 0 -2.2878 -3.2790 1.9775 H 0 0 0 0 0 0 -2.2606 -2.0548 3.2437 H 0 0 0 0 0 0 -3.7115 -2.2880 2.2807 H 0 0 0 0 0 0 -2.4782 -0.2519 1.5500 H 0 0 0 0 0 0 -0.2091 -2.1783 0.8840 H 0 0 0 0 0 0 -0.1828 -0.9951 2.1742 H 0 0 0 0 0 0 -0.4349 0.8539 0.5213 H 0 0 0 0 0 0 -0.2990 -1.3988 -1.5677 H 0 0 0 0 0 0 -0.3079 0.3130 -1.9607 H 0 0 0 0 0 0 -3.7318 -1.6072 -0.1768 H 0 0 0 0 0 0 -2.3084 -2.5139 -0.5165 H 0 0 0 0 0 0 -3.8955 0.9265 -0.8649 H 0 0 0 0 0 0 -2.4698 1.3624 0.0555 H 0 0 0 0 0 0 -2.5313 1.6914 -1.6594 H 0 0 0 0 0 0 -3.7736 -0.9886 -2.6800 H 0 0 0 0 0 0 -2.3750 -0.2199 -3.4123 H 0 0 0 0 0 0 -2.2814 -1.8939 -2.8864 H 0 0 0 0 0 0 3.8035 -0.1174 -0.7738 H 0 0 0 0 0 0 3.3146 2.4438 2.0040 H 0 0 0 0 0 0 4.0635 2.0352 4.3182 H 0 0 0 0 0 0 5.1941 -0.0857 4.8918 H 0 0 0 0 0 0 5.5825 -1.8041 3.1606 H 0 0 0 0 0 0 4.8345 -1.4110 0.8448 H 0 0 0 0 0 0 3.9935 1.9174 -1.7000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END $$$$ Daclatasvir (BMS-790052) 3D Schrodinger Suite 2020-1. 104109 0 0 1 0 999 V2000 -9.6517 2.4970 2.0248 C 0 0 0 0 0 0 -10.6008 1.9305 0.9442 C 0 0 0 0 0 0 -12.0095 2.5217 1.1559 C 0 0 0 0 0 0 -10.6178 0.3574 0.8814 C 0 0 2 0 0 0 -9.1876 -0.2133 0.6187 C 0 0 0 0 0 0 -8.4397 0.4060 -0.1430 O 0 0 0 0 0 0 -8.8075 -1.3566 1.2491 N 0 0 0 0 0 0 -9.7248 -2.2176 2.0091 C 0 0 0 0 0 0 -9.0418 -3.5798 1.9343 C 0 0 0 0 0 0 -7.5628 -3.2487 1.9153 C 0 0 0 0 0 0 -7.4785 -1.9798 1.0585 C 0 0 2 0 0 0 -6.2656 -1.1259 1.4220 C 0 0 0 0 0 0 -6.2535 -0.1066 2.2509 N 0 0 0 0 0 0 -4.9993 0.3144 2.2587 C 0 0 0 0 0 0 -4.1614 -0.4403 1.4398 C 0 0 0 0 0 0 -5.0176 -1.3757 0.9167 N 0 0 0 0 0 0 -2.7019 -0.3598 1.1409 C 0 0 0 0 0 0 -2.0209 -1.4551 0.6033 C 0 0 0 0 0 0 -0.6578 -1.3698 0.3364 C 0 0 0 0 0 0 0.0510 -0.1908 0.5972 C 0 0 0 0 0 0 -0.6397 0.9037 1.1325 C 0 0 0 0 0 0 -2.0031 0.8205 1.4045 C 0 0 0 0 0 0 1.5139 -0.1098 0.3156 C 0 0 0 0 0 0 2.0500 -0.6862 -0.8425 C 0 0 0 0 0 0 3.4178 -0.6359 -1.0955 C 0 0 0 0 0 0 4.2768 -0.0038 -0.1941 C 0 0 0 0 0 0 3.7489 0.5865 0.9578 C 0 0 0 0 0 0 2.3803 0.5325 1.2087 C 0 0 0 0 0 0 5.7439 0.0161 -0.4663 C 0 0 0 0 0 0 6.5524 -0.7293 -1.3226 C 0 0 0 0 0 0 7.8331 -0.4085 -1.2427 N 0 0 0 0 0 0 7.8909 0.5414 -0.3378 C 0 0 0 0 0 0 6.6478 0.8386 0.1563 N 0 0 0 0 0 0 9.1536 1.2734 0.1119 C 0 0 1 0 0 0 10.4251 0.4088 0.0968 C 0 0 0 0 0 0 11.1143 0.7613 -1.2058 C 0 0 0 0 0 0 10.8460 2.2535 -1.3642 C 0 0 0 0 0 0 9.5356 2.4323 -0.7228 N 0 0 0 0 0 0 8.7910 3.5668 -0.7988 C 0 0 0 0 0 0 7.7290 3.7118 -0.1871 O 0 0 0 0 0 0 9.2848 4.7612 -1.6778 C 0 0 2 0 0 0 9.4194 6.0364 -0.7733 C 0 0 0 0 0 0 9.8935 7.2698 -1.5704 C 0 0 0 0 0 0 10.3418 5.8510 0.4545 C 0 0 0 0 0 0 8.3707 5.0286 -2.8048 N 0 0 0 0 0 0 8.1873 4.1201 -3.8432 C 0 0 0 0 0 0 8.7331 3.0200 -3.9610 O 0 0 0 0 0 0 7.3151 4.6437 -4.7263 O 0 0 0 0 0 0 6.9568 3.9309 -5.9021 C 0 0 0 0 0 0 -11.6161 -0.2155 -0.0463 N 0 0 0 0 0 0 -11.6539 0.0715 -1.4092 C 0 0 0 0 0 0 -10.9072 0.8358 -2.0249 O 0 0 0 0 0 0 -12.6531 -0.6378 -1.9689 O 0 0 0 0 0 0 -12.9130 -0.5502 -3.3629 C 0 0 0 0 0 0 -9.9080 2.1147 3.0131 H 0 0 0 0 0 0 -8.6092 2.2441 1.8326 H 0 0 0 0 0 0 -9.7083 3.5851 2.0668 H 0 0 0 0 0 0 -10.2505 2.3248 -0.0106 H 0 0 0 0 0 0 -12.4595 2.1485 2.0762 H 0 0 0 0 0 0 -11.9758 3.6097 1.2203 H 0 0 0 0 0 0 -12.6797 2.2732 0.3333 H 0 0 0 0 0 0 -10.9326 0.0380 1.8752 H 0 0 0 0 0 0 -10.7189 -2.2961 1.5671 H 0 0 0 0 0 0 -9.7509 -1.9026 3.0531 H 0 0 0 0 0 0 -9.3221 -4.0861 1.0086 H 0 0 0 0 0 0 -9.3293 -4.2346 2.7575 H 0 0 0 0 0 0 -6.9699 -4.0651 1.5016 H 0 0 0 0 0 0 -7.2163 -3.0629 2.9342 H 0 0 0 0 0 0 -7.3778 -2.2730 0.0120 H 0 0 0 0 0 0 -4.6992 1.1587 2.8617 H 0 0 0 0 0 0 -4.7744 -2.1080 0.2655 H 0 0 0 0 0 0 -2.5396 -2.3799 0.3967 H 0 0 0 0 0 0 -0.1519 -2.2338 -0.0688 H 0 0 0 0 0 0 -0.1222 1.8298 1.3373 H 0 0 0 0 0 0 -2.5122 1.6796 1.8166 H 0 0 0 0 0 0 1.4066 -1.1812 -1.5553 H 0 0 0 0 0 0 3.8037 -1.0943 -1.9943 H 0 0 0 0 0 0 4.3949 1.0781 1.6706 H 0 0 0 0 0 0 1.9980 0.9822 2.1136 H 0 0 0 0 0 0 6.2140 -1.5038 -1.9950 H 0 0 0 0 0 0 6.4361 1.5386 0.8527 H 0 0 0 0 0 0 9.0075 1.6240 1.1352 H 0 0 0 0 0 0 10.2259 -0.6601 0.1877 H 0 0 0 0 0 0 11.0669 0.6841 0.9356 H 0 0 0 0 0 0 10.6548 0.2125 -2.0300 H 0 0 0 0 0 0 12.1786 0.5244 -1.2150 H 0 0 0 0 0 0 10.8405 2.5221 -2.4209 H 0 0 0 0 0 0 11.5983 2.8330 -0.8272 H 0 0 0 0 0 0 10.2753 4.5925 -2.0999 H 0 0 0 0 0 0 8.4307 6.2949 -0.3881 H 0 0 0 0 0 0 10.8649 7.0908 -2.0326 H 0 0 0 0 0 0 9.1923 7.5344 -2.3622 H 0 0 0 0 0 0 9.9896 8.1443 -0.9261 H 0 0 0 0 0 0 11.3348 5.5173 0.1517 H 0 0 0 0 0 0 10.4604 6.7850 1.0043 H 0 0 0 0 0 0 9.9458 5.1207 1.1601 H 0 0 0 0 0 0 7.9281 5.9342 -2.8587 H 0 0 0 0 0 0 6.2564 4.5207 -6.4935 H 0 0 0 0 0 0 7.8330 3.7264 -6.5194 H 0 0 0 0 0 0 6.4779 2.9823 -5.6546 H 0 0 0 0 0 0 -12.2352 -0.9266 0.3139 H 0 0 0 0 0 0 -13.7516 -1.1953 -3.6244 H 0 0 0 0 0 0 -13.1676 0.4709 -3.6507 H 0 0 0 0 0 0 -12.0458 -0.8687 -3.9434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 55 1 0 0 0 1 56 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 58 1 0 0 0 3 59 1 0 0 0 3 60 1 0 0 0 3 61 1 0 0 0 4 5 1 0 0 0 4 50 1 0 0 0 4 62 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 63 1 0 0 0 8 64 1 0 0 0 9 10 1 0 0 0 9 65 1 0 0 0 9 66 1 0 0 0 10 11 1 0 0 0 10 67 1 0 0 0 10 68 1 0 0 0 11 12 1 0 0 0 11 69 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 70 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 71 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 72 1 0 0 0 19 20 2 0 0 0 19 73 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 21 74 1 0 0 0 22 75 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 76 1 0 0 0 25 26 2 0 0 0 25 77 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 27 78 1 0 0 0 28 79 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 80 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 81 1 0 0 0 34 38 1 0 0 0 34 35 1 0 0 0 34 82 1 0 0 0 35 36 1 0 0 0 35 83 1 0 0 0 35 84 1 0 0 0 36 37 1 0 0 0 36 85 1 0 0 0 36 86 1 0 0 0 37 38 1 0 0 0 37 87 1 0 0 0 37 88 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 41 45 1 0 0 0 41 89 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 90 1 0 0 0 43 91 1 0 0 0 43 92 1 0 0 0 43 93 1 0 0 0 44 94 1 0 0 0 44 95 1 0 0 0 44 96 1 0 0 0 45 46 1 0 0 0 45 97 1 0 0 0 46 47 2 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 49 98 1 0 0 0 49 99 1 0 0 0 49100 1 0 0 0 50 51 1 0 0 0 50101 1 0 0 0 51 52 2 0 0 0 51 53 1 0 0 0 53 54 1 0 0 0 54102 1 0 0 0 54103 1 0 0 0 54104 1 0 0 0 M END $$$$ Dehydroepiandrosterone (DHEA) 3D Schrodinger Suite 2020-1. 49 52 0 0 1 0 999 V2000 -0.0161 -0.1519 0.1042 C 0 0 0 0 0 0 1.5300 -0.0330 0.0100 C 0 0 2 0 0 0 2.1193 0.7898 1.1909 C 0 0 0 0 0 0 1.7778 2.2788 1.0664 C 0 0 0 0 0 0 2.3571 2.8938 -0.2387 C 0 0 1 0 0 0 1.8009 2.1135 -1.4683 C 0 0 2 0 0 0 1.9682 0.5556 -1.3600 C 0 0 1 0 0 0 3.3759 -0.0200 -1.5582 C 0 0 0 0 0 0 3.3470 -1.4295 -0.9655 C 0 0 0 0 0 0 2.1452 -1.4494 -0.0184 C 0 0 0 0 0 0 1.7485 -2.4344 0.6039 O 0 0 0 0 0 0 2.4182 2.6266 -2.7960 C 0 0 0 0 0 0 2.5933 4.1320 -2.8172 C 0 0 0 0 0 0 2.4631 4.9627 -1.7632 C 0 0 0 0 0 0 2.1288 4.4587 -0.3322 C 0 0 2 0 0 0 3.0928 5.1651 0.6792 C 0 0 0 0 0 0 3.2176 6.6917 0.5107 C 0 0 0 0 0 0 3.6139 7.0708 -0.9248 C 0 0 2 0 0 0 2.6122 6.4814 -1.9374 C 0 0 0 0 0 0 4.9357 6.6612 -1.2289 O 0 0 0 0 0 0 0.6551 4.8545 -0.0272 C 0 0 0 0 0 0 -0.5041 0.8039 -0.0863 H 0 0 0 0 0 0 -0.4234 -0.8600 -0.6200 H 0 0 0 0 0 0 -0.3348 -0.4765 1.0959 H 0 0 0 0 0 0 3.2073 0.7039 1.2339 H 0 0 0 0 0 0 1.7247 0.4269 2.1416 H 0 0 0 0 0 0 2.1763 2.8016 1.9352 H 0 0 0 0 0 0 0.6999 2.4251 1.1294 H 0 0 0 0 0 0 3.4337 2.7111 -0.2340 H 0 0 0 0 0 0 0.7278 2.3042 -1.5161 H 0 0 0 0 0 0 1.3344 0.1273 -2.1420 H 0 0 0 0 0 0 4.1367 0.5897 -1.0687 H 0 0 0 0 0 0 3.6375 -0.0706 -2.6157 H 0 0 0 0 0 0 4.2703 -1.6688 -0.4377 H 0 0 0 0 0 0 3.2052 -2.1787 -1.7447 H 0 0 0 0 0 0 1.7777 2.3327 -3.6286 H 0 0 0 0 0 0 3.3938 2.1854 -2.9950 H 0 0 0 0 0 0 2.8307 4.5780 -3.7723 H 0 0 0 0 0 0 4.0937 4.7391 0.5896 H 0 0 0 0 0 0 2.7848 4.9581 1.7042 H 0 0 0 0 0 0 3.9538 7.0799 1.2162 H 0 0 0 0 0 0 2.2756 7.1755 0.7721 H 0 0 0 0 0 0 3.6091 8.1567 -1.0261 H 0 0 0 0 0 0 1.6397 6.9557 -1.8059 H 0 0 0 0 0 0 2.9212 6.7358 -2.9531 H 0 0 0 0 0 0 5.4209 7.4184 -1.5645 H 0 0 0 0 0 0 0.3844 4.6448 1.0075 H 0 0 0 0 0 0 0.4673 5.9180 -0.1710 H 0 0 0 0 0 0 -0.0494 4.3167 -0.6618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 M END $$$$ Deoxycorticosterone acetate 3D Schrodinger Suite 2020-1. 59 62 0 0 1 0 999 V2000 -2.7873 1.7841 -1.5454 C 0 0 0 0 0 0 -1.7836 1.5504 -0.4236 C 0 0 0 0 0 0 -1.4334 2.4655 0.3231 O 0 0 0 0 0 0 -1.3560 0.2634 -0.3714 O 0 0 0 0 0 0 -0.3893 -0.1746 0.5893 C 0 0 0 0 0 0 1.0514 0.2202 0.2172 C 0 0 0 0 0 0 1.3575 0.5130 -0.9405 O 0 0 0 0 0 0 2.0988 0.1647 1.3536 C 0 0 1 0 0 0 3.4848 -0.3190 0.8794 C 0 0 0 0 0 0 4.4925 0.3585 1.8168 C 0 0 0 0 0 0 3.6735 1.2144 2.8125 C 0 0 2 0 0 0 2.3448 1.5338 2.0614 C 0 0 1 0 0 0 2.5692 2.7184 1.0636 C 0 0 0 0 0 0 3.1963 3.9511 1.7305 C 0 0 0 0 0 0 4.5743 3.6175 2.3608 C 0 0 2 0 0 0 4.3846 2.4774 3.4068 C 0 0 2 0 0 0 5.7630 2.1086 3.9930 C 0 0 0 0 0 0 6.4129 3.3043 4.6962 C 0 0 0 0 0 0 6.6006 4.4411 3.6910 C 0 0 0 0 0 0 7.8086 5.0272 3.5168 C 0 0 0 0 0 0 8.0667 6.1490 2.6276 C 0 0 0 0 0 0 9.2044 6.5687 2.4265 O 0 0 0 0 0 0 6.8269 6.8528 2.0707 C 0 0 0 0 0 0 5.7089 5.8391 1.7586 C 0 0 0 0 0 0 5.3120 4.8915 2.9421 C 0 0 1 0 0 0 4.4386 5.6861 3.9524 C 0 0 0 0 0 0 1.2006 1.8632 3.0542 C 0 0 0 0 0 0 -2.2639 1.9275 -2.4909 H 0 0 0 0 0 0 -3.4599 0.9319 -1.6461 H 0 0 0 0 0 0 -3.3858 2.6731 -1.3449 H 0 0 0 0 0 0 -0.4496 -1.2613 0.6453 H 0 0 0 0 0 0 -0.6411 0.2042 1.5806 H 0 0 0 0 0 0 1.7279 -0.5598 2.0805 H 0 0 0 0 0 0 3.7089 -0.0566 -0.1562 H 0 0 0 0 0 0 3.5565 -1.4051 0.9540 H 0 0 0 0 0 0 5.1952 0.9615 1.2414 H 0 0 0 0 0 0 5.0836 -0.3885 2.3486 H 0 0 0 0 0 0 3.4327 0.5681 3.6604 H 0 0 0 0 0 0 1.6362 2.9892 0.5671 H 0 0 0 0 0 0 3.2409 2.4087 0.2614 H 0 0 0 0 0 0 2.5176 4.3762 2.4695 H 0 0 0 0 0 0 3.3069 4.7325 0.9793 H 0 0 0 0 0 0 5.2037 3.2113 1.5668 H 0 0 0 0 0 0 3.7601 2.8589 4.2156 H 0 0 0 0 0 0 6.4237 1.7110 3.2209 H 0 0 0 0 0 0 5.6471 1.2900 4.7049 H 0 0 0 0 0 0 7.3701 2.9966 5.1201 H 0 0 0 0 0 0 5.8060 3.6267 5.5428 H 0 0 0 0 0 0 8.6397 4.6375 4.0873 H 0 0 0 0 0 0 7.1013 7.4498 1.2005 H 0 0 0 0 0 0 6.4848 7.5466 2.8387 H 0 0 0 0 0 0 6.0401 5.2440 0.9051 H 0 0 0 0 0 0 4.8366 6.3854 1.3983 H 0 0 0 0 0 0 3.5766 6.1466 3.4694 H 0 0 0 0 0 0 4.0534 5.0584 4.7552 H 0 0 0 0 0 0 5.0015 6.4954 4.4193 H 0 0 0 0 0 0 1.4454 2.7077 3.6978 H 0 0 0 0 0 0 0.2796 2.1192 2.5306 H 0 0 0 0 0 0 0.9797 1.0187 3.7079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 M END $$$$ Desogestrel 3D Schrodinger Suite 2020-1. 53 56 0 0 1 0 999 V2000 -0.0978 2.2453 -3.8766 C 0 0 1 0 0 0 -0.4157 3.7575 -3.7438 C 0 0 0 0 0 0 0.0792 4.4225 -2.4635 C 0 0 0 0 0 0 -0.4698 3.6548 -1.2572 C 0 0 0 0 0 0 0.0367 2.2013 -1.2547 C 0 0 1 0 0 0 -0.4445 1.4128 -0.0042 C 0 0 2 0 0 0 -0.2266 1.9855 1.3998 C 0 0 0 0 0 0 -0.3737 0.7684 2.3361 C 0 0 0 0 0 0 -0.5839 -0.4962 1.4450 C 0 0 2 0 0 0 -2.0276 -0.8490 1.3817 C 0 0 0 0 0 0 -3.2173 -1.1214 1.3212 C 0 0 0 0 0 0 0.0265 -1.6158 2.0560 O 0 0 0 0 0 0 0.0552 -0.0632 0.0597 C 0 0 2 0 0 0 1.6372 -0.1398 0.1124 C 0 0 0 0 0 0 2.2972 -1.5253 -0.0602 C 0 0 0 0 0 0 -0.4828 -0.7499 -1.2429 C 0 0 0 0 0 0 -0.4310 1.4636 -2.5528 C 0 0 2 0 0 0 0.0518 -0.0068 -2.4762 C 0 0 0 0 0 0 0.8791 -0.6068 -3.3537 C 0 0 0 0 0 0 -1.0749 4.4547 -4.6962 C 0 0 0 0 0 0 -1.5420 3.8963 -6.0309 C 0 0 0 0 0 0 -0.8445 2.5594 -6.3357 C 0 0 0 0 0 0 -0.8382 1.6363 -5.1091 C 0 0 0 0 0 0 0.9778 2.1830 -4.0487 H 0 0 0 0 0 0 -0.2505 5.4615 -2.4127 H 0 0 0 0 0 0 1.1696 4.4507 -2.4395 H 0 0 0 0 0 0 -1.5612 3.6764 -1.2416 H 0 0 0 0 0 0 -0.1701 4.1565 -0.3365 H 0 0 0 0 0 0 1.1248 2.2537 -1.2682 H 0 0 0 0 0 0 -1.5317 1.3910 -0.1220 H 0 0 0 0 0 0 -0.9646 2.7535 1.6364 H 0 0 0 0 0 0 0.7606 2.4413 1.4896 H 0 0 0 0 0 0 -1.1647 0.9205 3.0742 H 0 0 0 0 0 0 0.5460 0.6786 2.9177 H 0 0 0 0 0 0 -4.2564 -1.3560 1.2638 H 0 0 0 0 0 0 -0.0093 -2.3514 1.4407 H 0 0 0 0 0 0 2.0052 0.2941 1.0421 H 0 0 0 0 0 0 2.0773 0.4801 -0.6649 H 0 0 0 0 0 0 3.3830 -1.4291 -0.0290 H 0 0 0 0 0 0 2.0258 -2.2322 0.7203 H 0 0 0 0 0 0 2.0521 -1.9792 -1.0189 H 0 0 0 0 0 0 -1.5708 -0.7051 -1.3025 H 0 0 0 0 0 0 -0.2288 -1.8104 -1.2594 H 0 0 0 0 0 0 -1.5217 1.4207 -2.5093 H 0 0 0 0 0 0 1.2904 -0.0934 -4.2084 H 0 0 0 0 0 0 1.1690 -1.6391 -3.2244 H 0 0 0 0 0 0 -1.2639 5.5017 -4.5083 H 0 0 0 0 0 0 -1.3360 4.6063 -6.8323 H 0 0 0 0 0 0 -2.6252 3.7707 -6.0121 H 0 0 0 0 0 0 0.1842 2.7449 -6.6494 H 0 0 0 0 0 0 -1.3359 2.0677 -7.1760 H 0 0 0 0 0 0 -1.8687 1.3963 -4.8418 H 0 0 0 0 0 0 -0.3918 0.6863 -5.3977 H 0 0 0 0 0 0 1 23 1 0 0 0 1 17 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 20 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 3 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 18 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 M END $$$$ Difluprednate 3D Schrodinger Suite 2020-1. 70 73 0 0 1 0 999 V2000 -4.0402 1.4360 -0.3733 C 0 0 0 0 0 0 -2.5630 1.8381 -0.2800 C 0 0 0 0 0 0 -1.6222 0.6178 -0.3287 C 0 0 0 0 0 0 -0.1291 0.9528 -0.2453 C 0 0 0 0 0 0 0.2956 2.1078 -0.3079 O 0 0 0 0 0 0 0.6263 -0.1770 -0.0929 O 0 0 0 0 0 0 2.0757 -0.2498 0.0055 C 0 0 2 0 0 0 2.7806 0.3298 -1.2712 C 0 0 0 0 0 0 2.9189 -0.8413 -2.2697 C 0 0 0 0 0 0 2.2728 -2.0345 -1.5552 C 0 0 2 0 0 0 2.4878 -1.7739 -0.0435 C 0 0 2 0 0 0 1.5656 -2.7814 0.7149 C 0 0 0 0 0 0 1.9126 -4.2498 0.3556 C 0 0 2 0 0 0 1.7910 -4.5682 -1.1860 C 0 0 2 0 0 0 2.6048 -3.4946 -2.0030 C 0 0 1 0 0 0 2.4302 -3.7597 -3.5138 C 0 0 0 0 0 0 0.9781 -3.5335 -3.9954 C 0 0 2 0 0 0 -0.0445 -3.7599 -2.8701 C 0 0 0 0 0 0 -1.1449 -2.9717 -2.7804 C 0 0 0 0 0 0 -2.1464 -3.0250 -1.7182 C 0 0 0 0 0 0 -3.1124 -2.2669 -1.6618 O 0 0 0 0 0 0 -1.8910 -4.0702 -0.7369 C 0 0 0 0 0 0 -0.8154 -4.8811 -0.7659 C 0 0 0 0 0 0 0.3213 -4.8471 -1.8060 C 0 0 2 0 0 0 0.2339 -6.2261 -2.5217 C 0 0 0 0 0 0 0.6891 -4.3667 -4.9957 F 0 0 0 0 0 0 2.4943 -5.7023 -1.3115 F 0 0 0 0 0 0 1.3094 -5.1788 1.2357 O 0 0 0 0 0 0 3.9830 -1.9642 0.3995 C 0 0 0 0 0 0 2.4398 0.4462 1.3590 C 0 0 0 0 0 0 2.1229 -0.0706 2.4326 O 0 0 0 0 0 0 3.2394 1.7658 1.3237 C 0 0 0 0 0 0 3.2882 2.4295 2.5909 O 0 0 0 0 0 0 2.2518 3.1714 3.0546 C 0 0 0 0 0 0 1.1857 3.3792 2.4742 O 0 0 0 0 0 0 2.5337 3.7606 4.4304 C 0 0 0 0 0 0 -4.6862 2.3134 -0.3355 H 0 0 0 0 0 0 -4.2488 0.9106 -1.3060 H 0 0 0 0 0 0 -4.3251 0.7807 0.4503 H 0 0 0 0 0 0 -2.4018 2.3947 0.6449 H 0 0 0 0 0 0 -2.3290 2.5248 -1.0952 H 0 0 0 0 0 0 -1.7909 0.0715 -1.2568 H 0 0 0 0 0 0 -1.8708 -0.0670 0.4829 H 0 0 0 0 0 0 3.7780 0.7130 -1.0536 H 0 0 0 0 0 0 2.2354 1.1580 -1.7225 H 0 0 0 0 0 0 3.9649 -1.0433 -2.5047 H 0 0 0 0 0 0 2.4099 -0.6199 -3.2088 H 0 0 0 0 0 0 1.2088 -1.9092 -1.7432 H 0 0 0 0 0 0 0.5156 -2.6102 0.4760 H 0 0 0 0 0 0 1.6466 -2.6258 1.7915 H 0 0 0 0 0 0 2.9565 -4.4001 0.6267 H 0 0 0 0 0 0 3.6640 -3.6538 -1.8002 H 0 0 0 0 0 0 2.7470 -4.7783 -3.7436 H 0 0 0 0 0 0 3.0824 -3.0999 -4.0875 H 0 0 0 0 0 0 0.8824 -2.5155 -4.3776 H 0 0 0 0 0 0 -1.2834 -2.2277 -3.5517 H 0 0 0 0 0 0 -2.6110 -4.2271 0.0532 H 0 0 0 0 0 0 -0.7829 -5.6396 0.0016 H 0 0 0 0 0 0 -0.7376 -6.3780 -2.9959 H 0 0 0 0 0 0 0.9874 -6.3369 -3.3016 H 0 0 0 0 0 0 0.3799 -7.0514 -1.8228 H 0 0 0 0 0 0 1.6629 -6.0510 1.0450 H 0 0 0 0 0 0 4.4166 -2.9147 0.0986 H 0 0 0 0 0 0 4.6417 -1.1988 -0.0096 H 0 0 0 0 0 0 4.0806 -1.9134 1.4845 H 0 0 0 0 0 0 2.8256 2.4353 0.5676 H 0 0 0 0 0 0 4.2680 1.5495 1.0355 H 0 0 0 0 0 0 3.4684 4.3215 4.4196 H 0 0 0 0 0 0 1.7313 4.4339 4.7330 H 0 0 0 0 0 0 2.6130 2.9651 5.1713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 51 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 55 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 68 1 0 0 0 36 69 1 0 0 0 36 70 1 0 0 0 M END $$$$ Dihydrotestosterone(DHT) 3D Schrodinger Suite 2020-1. 51 54 0 0 1 0 999 V2000 -0.1257 0.1226 -0.0831 C 0 0 0 0 0 0 1.4277 0.0228 0.0074 C 0 0 2 0 0 0 2.0775 0.7302 -1.2255 C 0 0 0 0 0 0 1.6537 0.1380 -2.5876 C 0 0 0 0 0 0 1.9244 -1.3739 -2.6380 C 0 0 0 0 0 0 2.4896 -1.9070 -3.5907 O 0 0 0 0 0 0 1.4888 -2.1693 -1.3916 C 0 0 0 0 0 0 1.8626 -1.4868 -0.0418 C 0 0 1 0 0 0 3.3706 -1.6907 0.2767 C 0 0 0 0 0 0 3.7856 -1.0398 1.6033 C 0 0 0 0 0 0 3.4341 0.4676 1.6273 C 0 0 1 0 0 0 1.9105 0.6809 1.3649 C 0 0 2 0 0 0 1.1385 0.2711 2.6520 C 0 0 0 0 0 0 1.5616 1.1100 3.8734 C 0 0 0 0 0 0 3.0901 1.0585 4.1897 C 0 0 1 0 0 0 3.9440 1.2316 2.8889 C 0 0 2 0 0 0 4.1011 2.7555 2.6819 C 0 0 0 0 0 0 3.6616 3.4321 3.9846 C 0 0 0 0 0 0 3.4978 2.3131 5.0257 C 0 0 2 0 0 0 4.7476 2.1376 5.6777 O 0 0 0 0 0 0 3.3973 -0.2607 4.9517 C 0 0 0 0 0 0 -0.4666 1.1472 0.0715 H 0 0 0 0 0 0 -0.5239 -0.2013 -1.0429 H 0 0 0 0 0 0 -0.6204 -0.5057 0.6576 H 0 0 0 0 0 0 3.1650 0.7379 -1.1749 H 0 0 0 0 0 0 1.7937 1.7835 -1.2168 H 0 0 0 0 0 0 2.2114 0.6181 -3.3924 H 0 0 0 0 0 0 0.5955 0.3029 -2.7853 H 0 0 0 0 0 0 1.9401 -3.1606 -1.4466 H 0 0 0 0 0 0 0.4104 -2.3159 -1.4514 H 0 0 0 0 0 0 1.3104 -2.0002 0.7472 H 0 0 0 0 0 0 3.9876 -1.2914 -0.5289 H 0 0 0 0 0 0 3.6031 -2.7564 0.2941 H 0 0 0 0 0 0 4.8595 -1.1653 1.7468 H 0 0 0 0 0 0 3.3339 -1.5737 2.4350 H 0 0 0 0 0 0 3.9797 0.9003 0.7897 H 0 0 0 0 0 0 1.7583 1.7561 1.2566 H 0 0 0 0 0 0 1.2211 -0.7979 2.8450 H 0 0 0 0 0 0 0.0705 0.4346 2.5180 H 0 0 0 0 0 0 0.9682 0.8769 4.7589 H 0 0 0 0 0 0 1.2794 2.1327 3.6216 H 0 0 0 0 0 0 4.9516 0.8628 3.0936 H 0 0 0 0 0 0 3.5177 3.1276 1.8387 H 0 0 0 0 0 0 5.1428 2.9995 2.4671 H 0 0 0 0 0 0 2.7002 3.9211 3.8229 H 0 0 0 0 0 0 4.3430 4.2220 4.3060 H 0 0 0 0 0 0 2.7424 2.5820 5.7660 H 0 0 0 0 0 0 4.6149 1.5744 6.4435 H 0 0 0 0 0 0 4.4663 -0.4726 4.9913 H 0 0 0 0 0 0 3.0402 -0.2058 5.9810 H 0 0 0 0 0 0 2.9115 -1.1271 4.5077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END $$$$ Dronedarone HCl 3D Schrodinger Suite 2020-1. 83 85 0 0 1 0 999 V2000 -2.5781 7.2861 5.5662 C 0 0 0 0 0 0 -2.1928 6.7072 4.1986 C 0 0 0 0 0 0 -0.6813 6.4363 4.0669 C 0 0 0 0 0 0 -0.2715 5.8275 2.7107 C 0 0 0 0 0 0 -0.5608 6.7386 1.5291 C 0 0 0 0 0 0 -1.3208 6.6094 0.3589 C 0 0 0 0 0 0 -1.2675 7.8948 -0.2831 C 0 0 0 0 0 0 -0.4316 8.6832 0.5347 C 0 0 0 0 0 0 -0.0020 7.9807 1.6187 O 0 0 0 0 0 0 -0.1117 10.0126 0.2449 C 0 0 0 0 0 0 -0.6608 10.5566 -0.9157 C 0 0 0 0 0 0 -1.4953 9.8064 -1.7573 C 0 0 0 0 0 0 -1.8037 8.4765 -1.4463 C 0 0 0 0 0 0 -2.0526 10.3386 -2.9296 N 0 0 0 0 0 0 -1.6758 11.9525 -3.5649 S 0 0 0 0 0 0 -2.2286 12.9242 -2.6153 O 0 0 0 0 0 0 -0.2442 11.9602 -3.8851 O 0 0 0 0 0 0 -2.6743 12.0006 -5.1625 C 0 0 0 0 0 0 -2.0864 5.4532 -0.1176 C 0 0 0 0 0 0 -3.1887 5.6492 -0.6329 O 0 0 0 0 0 0 -1.5154 4.0663 -0.0166 C 0 0 0 0 0 0 -2.3667 2.9612 -0.1485 C 0 0 0 0 0 0 -1.8587 1.6661 -0.0990 C 0 0 0 0 0 0 -0.4923 1.4444 0.0649 C 0 0 0 0 0 0 0.3680 2.5464 0.1752 C 0 0 0 0 0 0 -0.1386 3.8419 0.1245 C 0 0 0 0 0 0 -0.0794 0.1260 0.0987 O 0 0 0 0 0 0 1.3078 -0.1686 0.2508 C 0 0 0 0 0 0 1.5262 -1.6889 0.2091 C 0 0 0 0 0 0 1.0528 -2.3437 -1.1092 C 0 0 0 0 0 0 1.6505 -3.6636 -1.3640 N 0 0 0 0 0 0 1.2104 -4.6393 -0.3498 C 0 0 0 0 0 0 1.9398 -5.9992 -0.3950 C 0 0 0 0 0 0 1.8078 -6.8345 0.8925 C 0 0 0 0 0 0 2.6232 -6.2883 2.0746 C 0 0 0 0 0 0 1.3409 -4.0762 -2.7461 C 0 0 0 0 0 0 2.4516 -4.9149 -3.4188 C 0 0 0 0 0 0 3.8382 -4.2424 -3.4375 C 0 0 0 0 0 0 4.8895 -5.0556 -4.2043 C 0 0 0 0 0 0 -3.6524 7.4630 5.6249 H 0 0 0 0 0 0 -2.3103 6.6055 6.3751 H 0 0 0 0 0 0 -2.0763 8.2371 5.7478 H 0 0 0 0 0 0 -2.5161 7.3991 3.4197 H 0 0 0 0 0 0 -2.7462 5.7816 4.0327 H 0 0 0 0 0 0 -0.3725 5.7545 4.8606 H 0 0 0 0 0 0 -0.1256 7.3599 4.2372 H 0 0 0 0 0 0 -0.7817 4.8710 2.5999 H 0 0 0 0 0 0 0.7924 5.5904 2.7365 H 0 0 0 0 0 0 0.5290 10.5948 0.8905 H 0 0 0 0 0 0 -0.4225 11.5830 -1.1509 H 0 0 0 0 0 0 -2.4448 7.8980 -2.0959 H 0 0 0 0 0 0 -2.6163 9.7266 -3.5008 H 0 0 0 0 0 0 -2.5178 12.9645 -5.6457 H 0 0 0 0 0 0 -2.3360 11.1974 -5.8166 H 0 0 0 0 0 0 -3.7297 11.8702 -4.9255 H 0 0 0 0 0 0 -3.4313 3.0923 -0.2824 H 0 0 0 0 0 0 -2.5324 0.8268 -0.1933 H 0 0 0 0 0 0 1.4333 2.4189 0.2914 H 0 0 0 0 0 0 0.5604 4.6630 0.1842 H 0 0 0 0 0 0 1.6677 0.2227 1.2039 H 0 0 0 0 0 0 1.8918 0.3029 -0.5419 H 0 0 0 0 0 0 0.9333 -2.0967 1.0287 H 0 0 0 0 0 0 2.5597 -1.9545 0.4369 H 0 0 0 0 0 0 1.2833 -1.6581 -1.9267 H 0 0 0 0 0 0 -0.0354 -2.4336 -1.1035 H 0 0 0 0 0 0 0.1375 -4.8070 -0.4628 H 0 0 0 0 0 0 1.3239 -4.2297 0.6521 H 0 0 0 0 0 0 2.9798 -5.8943 -0.7077 H 0 0 0 0 0 0 1.4548 -6.5956 -1.1683 H 0 0 0 0 0 0 2.1420 -7.8523 0.6864 H 0 0 0 0 0 0 0.7578 -6.9166 1.1772 H 0 0 0 0 0 0 2.5479 -6.9529 2.9356 H 0 0 0 0 0 0 3.6795 -6.2004 1.8184 H 0 0 0 0 0 0 2.2728 -5.3057 2.3903 H 0 0 0 0 0 0 1.1920 -3.2006 -3.3806 H 0 0 0 0 0 0 0.3923 -4.6153 -2.7725 H 0 0 0 0 0 0 2.1427 -5.0780 -4.4521 H 0 0 0 0 0 0 2.5039 -5.9215 -3.0101 H 0 0 0 0 0 0 4.1871 -4.0901 -2.4152 H 0 0 0 0 0 0 3.7580 -3.2501 -3.8833 H 0 0 0 0 0 0 5.8561 -4.5511 -4.1907 H 0 0 0 0 0 0 5.0254 -6.0430 -3.7620 H 0 0 0 0 0 0 4.6019 -5.1914 -5.2473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 33 69 1 0 0 0 34 35 1 0 0 0 34 70 1 0 0 0 34 71 1 0 0 0 35 72 1 0 0 0 35 73 1 0 0 0 35 74 1 0 0 0 36 37 1 0 0 0 36 75 1 0 0 0 36 76 1 0 0 0 37 38 1 0 0 0 37 77 1 0 0 0 37 78 1 0 0 0 38 39 1 0 0 0 38 79 1 0 0 0 38 80 1 0 0 0 39 81 1 0 0 0 39 82 1 0 0 0 39 83 1 0 0 0 M END $$$$ Dutasteride 3D Schrodinger Suite 2020-1. 67 71 0 0 1 0 999 V2000 0.3390 -2.3587 1.4584 C 0 0 0 0 0 0 -0.4309 -1.0038 1.2922 C 0 0 2 0 0 0 -0.4610 -0.2361 2.6388 C 0 0 0 0 0 0 -1.3687 -0.9320 3.6918 C 0 0 0 0 0 0 -2.8008 -1.3085 3.1829 C 0 0 2 0 0 0 -2.7385 -2.0630 1.8049 C 0 0 2 0 0 0 -1.9006 -1.1955 0.8217 C 0 0 2 0 0 0 -1.8045 -1.5793 -0.6605 C 0 0 0 0 0 0 -0.5369 -0.8629 -1.1630 C 0 0 0 0 0 0 0.0947 -0.1676 0.0817 C 0 0 2 0 0 0 1.6396 -0.0806 -0.0344 C 0 0 0 0 0 0 2.2781 -0.9203 -0.6720 O 0 0 0 0 0 0 2.1914 0.9782 0.5968 N 0 0 0 0 0 0 3.5499 1.3465 0.7017 C 0 0 0 0 0 0 3.8618 2.7053 0.9254 C 0 0 0 0 0 0 5.2073 3.0842 1.0313 C 0 0 0 0 0 0 6.2285 2.1437 0.9277 C 0 0 0 0 0 0 5.9296 0.7940 0.7276 C 0 0 0 0 0 0 4.5914 0.4054 0.6177 C 0 0 0 0 0 0 7.0369 -0.2528 0.6132 C 0 0 0 0 0 0 6.8034 -1.0635 -0.4202 F 0 0 0 0 0 0 8.2395 0.2988 0.4389 F 0 0 0 0 0 0 7.0658 -0.9821 1.7285 F 0 0 0 0 0 0 2.7653 3.7758 1.0494 C 0 0 0 0 0 0 3.2571 4.9992 1.2568 F 0 0 0 0 0 0 2.0393 3.8141 -0.0687 F 0 0 0 0 0 0 1.9607 3.4832 2.0722 F 0 0 0 0 0 0 -4.1293 -2.4973 1.2641 C 0 0 0 0 0 0 -5.3492 -1.8872 1.9704 C 0 0 0 0 0 0 -5.1223 -0.4088 2.3218 C 0 0 2 0 0 0 -3.9095 -0.1781 3.3216 C 0 0 1 0 0 0 -4.4587 -0.2063 4.7513 C 0 0 0 0 0 0 -5.7535 0.0057 5.0387 C 0 0 0 0 0 0 -6.7417 0.4033 4.0684 C 0 0 0 0 0 0 -7.8014 0.9467 4.3698 O 0 0 0 0 0 0 -6.3852 0.2224 2.7766 N 0 0 0 0 0 0 -3.3744 1.2668 3.1146 C 0 0 0 0 0 0 1.3763 -2.1894 1.7488 H 0 0 0 0 0 0 -0.0748 -3.0047 2.2296 H 0 0 0 0 0 0 0.3576 -2.9389 0.5359 H 0 0 0 0 0 0 -0.8299 0.7732 2.4695 H 0 0 0 0 0 0 0.5502 -0.1009 3.0250 H 0 0 0 0 0 0 -1.4223 -0.3636 4.6205 H 0 0 0 0 0 0 -0.8707 -1.8528 3.9968 H 0 0 0 0 0 0 -3.1129 -2.1173 3.8487 H 0 0 0 0 0 0 -2.1981 -2.9953 1.9644 H 0 0 0 0 0 0 -2.3889 -0.2203 0.8102 H 0 0 0 0 0 0 -2.6828 -1.2505 -1.2179 H 0 0 0 0 0 0 -1.7261 -2.6607 -0.7822 H 0 0 0 0 0 0 -0.7823 -0.1290 -1.9321 H 0 0 0 0 0 0 0.1086 -1.6085 -1.6304 H 0 0 0 0 0 0 -0.2968 0.8529 0.1095 H 0 0 0 0 0 0 1.5464 1.6481 0.9898 H 0 0 0 0 0 0 5.4795 4.1166 1.1954 H 0 0 0 0 0 0 7.2532 2.4747 1.0133 H 0 0 0 0 0 0 4.3797 -0.6444 0.4849 H 0 0 0 0 0 0 -4.2187 -3.5698 1.4475 H 0 0 0 0 0 0 -4.1885 -2.4549 0.1771 H 0 0 0 0 0 0 -5.5709 -2.4433 2.8832 H 0 0 0 0 0 0 -6.2272 -2.0012 1.3327 H 0 0 0 0 0 0 -4.8922 0.0945 1.3805 H 0 0 0 0 0 0 -3.7904 -0.4241 5.5721 H 0 0 0 0 0 0 -6.0687 -0.0459 6.0708 H 0 0 0 0 0 0 -7.0746 0.4526 2.0757 H 0 0 0 0 0 0 -2.9808 1.4245 2.1126 H 0 0 0 0 0 0 -4.1651 2.0076 3.2434 H 0 0 0 0 0 0 -2.5904 1.5280 3.8258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 31 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 36 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 M END $$$$ Ebastine 3D Schrodinger Suite 2020-1. 74 77 0 0 1 0 999 V2000 -3.8394 7.8400 0.7304 C 0 0 0 0 0 0 -4.5910 6.8288 -0.1708 C 0 0 0 0 0 0 -6.0910 6.8793 0.2270 C 0 0 0 0 0 0 -4.4889 7.2863 -1.6472 C 0 0 0 0 0 0 -3.9616 5.4205 -0.0132 C 0 0 0 0 0 0 -4.6954 4.3177 0.4485 C 0 0 0 0 0 0 -4.0972 3.0677 0.5799 C 0 0 0 0 0 0 -2.7480 2.8828 0.2544 C 0 0 0 0 0 0 -2.0110 3.9808 -0.2078 C 0 0 0 0 0 0 -2.6119 5.2294 -0.3386 C 0 0 0 0 0 0 -2.1322 1.5224 0.4057 C 0 0 0 0 0 0 -2.7706 0.5383 0.7871 O 0 0 0 0 0 0 -0.6325 1.3744 0.0767 C 0 0 0 0 0 0 -0.0477 -0.0395 0.2837 C 0 0 0 0 0 0 1.4618 -0.1035 -0.0296 C 0 0 0 0 0 0 1.9749 -1.4723 -0.1568 N 0 0 2 0 0 0 1.8686 -2.2427 1.0949 C 0 0 0 0 0 0 2.4322 -3.6721 0.9488 C 0 0 0 0 0 0 3.8836 -3.6479 0.4489 C 0 0 0 0 0 0 3.9262 -2.8689 -0.8797 C 0 0 0 0 0 0 3.3405 -1.4514 -0.7044 C 0 0 0 0 0 0 4.3574 -4.9918 0.3361 O 0 0 0 0 0 0 5.7637 -5.1986 0.1459 C 0 0 0 0 0 0 6.0414 -6.6638 -0.1989 C 0 0 0 0 0 0 5.1230 -7.6740 0.1153 C 0 0 0 0 0 0 5.3974 -8.9973 -0.2198 C 0 0 0 0 0 0 6.5862 -9.3122 -0.8741 C 0 0 0 0 0 0 7.5034 -8.3152 -1.1970 C 0 0 0 0 0 0 7.2294 -6.9920 -0.8616 C 0 0 0 0 0 0 6.5562 -4.7423 1.3729 C 0 0 0 0 0 0 6.1887 -5.1819 2.6493 C 0 0 0 0 0 0 6.9003 -4.7524 3.7660 C 0 0 0 0 0 0 7.9751 -3.8806 3.6052 C 0 0 0 0 0 0 8.3426 -3.4319 2.3385 C 0 0 0 0 0 0 7.6308 -3.8607 1.2213 C 0 0 0 0 0 0 -2.7884 7.9358 0.4561 H 0 0 0 0 0 0 -4.2739 8.8385 0.6627 H 0 0 0 0 0 0 -3.8757 7.5419 1.7793 H 0 0 0 0 0 0 -6.6970 6.2153 -0.3914 H 0 0 0 0 0 0 -6.2437 6.5974 1.2699 H 0 0 0 0 0 0 -6.5036 7.8825 0.1088 H 0 0 0 0 0 0 -4.9954 6.5888 -2.3160 H 0 0 0 0 0 0 -4.9448 8.2662 -1.7965 H 0 0 0 0 0 0 -3.4548 7.3667 -1.9842 H 0 0 0 0 0 0 -5.7374 4.4022 0.7147 H 0 0 0 0 0 0 -4.7000 2.2457 0.9398 H 0 0 0 0 0 0 -0.9681 3.8921 -0.4734 H 0 0 0 0 0 0 -2.0134 6.0533 -0.6976 H 0 0 0 0 0 0 -0.0750 2.0855 0.6870 H 0 0 0 0 0 0 -0.4804 1.6760 -0.9601 H 0 0 0 0 0 0 -0.5966 -0.7971 -0.2794 H 0 0 0 0 0 0 -0.1861 -0.2828 1.3385 H 0 0 0 0 0 0 2.0175 0.4208 0.7504 H 0 0 0 0 0 0 1.6512 0.4573 -0.9466 H 0 0 0 0 0 0 0.8251 -2.3034 1.4038 H 0 0 0 0 0 0 2.3940 -1.7074 1.8880 H 0 0 0 0 0 0 1.7835 -4.2318 0.2728 H 0 0 0 0 0 0 2.3853 -4.1557 1.9251 H 0 0 0 0 0 0 4.4857 -3.1177 1.1893 H 0 0 0 0 0 0 3.3674 -3.3813 -1.6644 H 0 0 0 0 0 0 4.9528 -2.7537 -1.2254 H 0 0 0 0 0 0 3.9805 -0.8553 -0.0509 H 0 0 0 0 0 0 3.3300 -0.9432 -1.6700 H 0 0 0 0 0 0 6.0690 -4.6173 -0.7255 H 0 0 0 0 0 0 4.1990 -7.4428 0.6247 H 0 0 0 0 0 0 4.6906 -9.7761 0.0265 H 0 0 0 0 0 0 6.7988 -10.3388 -1.1340 H 0 0 0 0 0 0 8.4229 -8.5669 -1.7048 H 0 0 0 0 0 0 7.9434 -6.2213 -1.1139 H 0 0 0 0 0 0 5.3532 -5.8558 2.7746 H 0 0 0 0 0 0 6.6200 -5.0932 4.7518 H 0 0 0 0 0 0 8.5282 -3.5482 4.4714 H 0 0 0 0 0 0 9.1749 -2.7534 2.2236 H 0 0 0 0 0 0 7.9174 -3.5086 0.2410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 20 61 1 0 0 0 21 62 1 0 0 0 21 63 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 64 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 26 27 2 0 0 0 26 66 1 0 0 0 27 28 1 0 0 0 27 67 1 0 0 0 28 29 2 0 0 0 28 68 1 0 0 0 29 69 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 70 1 0 0 0 32 33 2 0 0 0 32 71 1 0 0 0 33 34 1 0 0 0 33 72 1 0 0 0 34 35 2 0 0 0 34 73 1 0 0 0 35 74 1 0 0 0 M END $$$$ Econazole nitrate 3D Schrodinger Suite 2020-1. 39 41 0 0 1 0 999 V2000 -2.8037 1.1347 1.1644 C 0 0 0 0 0 0 -4.1881 0.9910 1.2078 C 0 0 0 0 0 0 -4.9090 0.8782 0.0198 C 0 0 0 0 0 0 -4.2553 0.9071 -1.2113 C 0 0 0 0 0 0 -2.8709 1.0505 -1.2552 C 0 0 0 0 0 0 -2.1451 1.1676 -0.0672 C 0 0 0 0 0 0 -0.6343 1.3097 -0.1112 C 0 0 0 0 0 0 -0.0542 0.0182 0.0338 O 0 0 0 0 0 0 1.3746 -0.0186 0.0594 C 0 0 2 0 0 0 1.8333 -1.4633 -0.2343 C 0 0 0 0 0 0 1.3964 -1.8967 -1.5544 N 0 0 0 0 0 0 0.1700 -2.3947 -1.9130 C 0 0 0 0 0 0 0.2517 -2.6280 -3.2776 C 0 0 0 0 0 0 1.4356 -2.2991 -3.7649 N 0 0 0 0 0 0 2.1095 -1.8595 -2.7283 C 0 0 0 0 0 0 1.9258 0.4803 1.4032 C 0 0 0 0 0 0 3.1995 1.0711 1.4950 C 0 0 0 0 0 0 3.6789 1.5128 2.7300 C 0 0 0 0 0 0 2.9049 1.3679 3.8803 C 0 0 0 0 0 0 1.6458 0.7766 3.7998 C 0 0 0 0 0 0 1.1618 0.3332 2.5703 C 0 0 0 0 0 0 3.5071 1.9156 5.4021 Cl 0 0 0 0 0 0 4.2161 1.2655 0.1073 Cl 0 0 0 0 0 0 -6.6248 0.6990 0.0738 Cl 0 0 0 0 0 0 -2.2450 1.2171 2.0856 H 0 0 0 0 0 0 -4.6977 0.9656 2.1599 H 0 0 0 0 0 0 -4.8169 0.8166 -2.1295 H 0 0 0 0 0 0 -2.3654 1.0666 -2.2099 H 0 0 0 0 0 0 -0.3103 1.9860 0.6819 H 0 0 0 0 0 0 -0.3307 1.7594 -1.0585 H 0 0 0 0 0 0 1.7328 0.6282 -0.7449 H 0 0 0 0 0 0 1.4397 -2.1629 0.5048 H 0 0 0 0 0 0 2.9210 -1.5406 -0.1953 H 0 0 0 0 0 0 -0.6207 -2.5284 -1.1888 H 0 0 0 0 0 0 -0.5330 -3.0245 -3.9050 H 0 0 0 0 0 0 3.1246 -1.4900 -2.7328 H 0 0 0 0 0 0 4.6569 1.9674 2.7962 H 0 0 0 0 0 0 1.0428 0.6581 4.6883 H 0 0 0 0 0 0 0.1853 -0.1274 2.5308 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END $$$$ Entrectinib 3D Schrodinger Suite 2020-1. 75 80 0 0 1 0 999 V2000 -8.2663 -0.4619 -0.8453 C 0 0 0 0 0 0 -6.8505 -0.8139 -0.8110 N 0 0 0 0 0 0 -6.0550 0.2445 -1.4309 C 0 0 0 0 0 0 -4.5584 -0.1404 -1.4446 C 0 0 0 0 0 0 -4.0214 -0.4680 -0.1107 N 0 0 0 0 0 0 -2.6654 -0.3459 0.1802 C 0 0 0 0 0 0 -1.9659 0.8147 -0.1703 C 0 0 0 0 0 0 -0.5975 0.9772 0.1075 C 0 0 0 0 0 0 0.0867 2.1550 -0.2750 N 0 0 0 0 0 0 -0.5809 3.3890 -0.6900 C 0 0 0 0 0 0 -1.1573 4.1071 0.5508 C 0 0 0 0 0 0 -1.6579 5.5167 0.1800 C 0 0 0 0 0 0 -0.6093 6.2596 -0.4411 O 0 0 0 0 0 0 -0.1420 5.6895 -1.6635 C 0 0 0 0 0 0 0.4489 4.2901 -1.4008 C 0 0 0 0 0 0 0.0937 -0.0717 0.7627 C 0 0 0 0 0 0 1.5633 0.0213 1.1248 C 0 0 0 0 0 0 2.2844 -1.1338 0.8226 N 0 0 0 0 0 0 3.5328 -1.2938 1.0660 C 0 0 0 0 0 0 4.3512 -2.4700 0.7747 C 0 0 0 0 0 0 5.6943 -2.2179 1.0691 C 0 0 0 0 0 0 5.7847 -0.9094 1.5228 N 0 0 0 0 0 0 4.4662 -0.4246 1.6937 N 0 0 0 0 0 0 6.6647 -3.2036 0.8924 C 0 0 0 0 0 0 6.2931 -4.4493 0.3861 C 0 0 0 0 0 0 4.9592 -4.7069 0.0506 C 0 0 0 0 0 0 4.5545 -6.0699 -0.4915 C 0 0 0 0 0 0 4.5325 -6.1248 -2.0118 C 0 0 0 0 0 0 3.3635 -5.8075 -2.7121 C 0 0 0 0 0 0 3.3386 -5.8747 -4.1057 C 0 0 0 0 0 0 2.2077 -5.5610 -4.7771 F 0 0 0 0 0 0 4.4795 -6.2669 -4.8059 C 0 0 0 0 0 0 5.6454 -6.5930 -4.1125 C 0 0 0 0 0 0 6.7503 -6.9767 -4.7909 F 0 0 0 0 0 0 5.6711 -6.5254 -2.7190 C 0 0 0 0 0 0 3.9910 -3.7167 0.2533 C 0 0 0 0 0 0 2.0306 1.0576 1.6119 O 0 0 0 0 0 0 -0.6112 -1.2328 1.1130 C 0 0 0 0 0 0 -1.9647 -1.3679 0.8269 C 0 0 0 0 0 0 -4.9158 -1.3785 0.6279 C 0 0 0 0 0 0 -6.4055 -0.9679 0.5732 C 0 0 0 0 0 0 -8.6088 -0.3502 -1.8749 H 0 0 0 0 0 0 -8.8683 -1.2460 -0.3841 H 0 0 0 0 0 0 -8.4644 0.4732 -0.3181 H 0 0 0 0 0 0 -6.1942 1.1936 -0.9087 H 0 0 0 0 0 0 -6.3934 0.3989 -2.4567 H 0 0 0 0 0 0 -3.9874 0.6561 -1.9202 H 0 0 0 0 0 0 -4.4377 -1.0209 -2.0779 H 0 0 0 0 0 0 -2.5163 1.6053 -0.6538 H 0 0 0 0 0 0 0.9861 2.2808 0.1680 H 0 0 0 0 0 0 -1.3867 3.1572 -1.3855 H 0 0 0 0 0 0 -0.4001 4.1885 1.3330 H 0 0 0 0 0 0 -1.9795 3.5320 0.9778 H 0 0 0 0 0 0 -1.9813 6.0481 1.0754 H 0 0 0 0 0 0 -2.5250 5.4616 -0.4809 H 0 0 0 0 0 0 0.6187 6.3453 -2.0874 H 0 0 0 0 0 0 -0.9535 5.6411 -2.3921 H 0 0 0 0 0 0 0.7555 3.8399 -2.3460 H 0 0 0 0 0 0 1.3541 4.3909 -0.7988 H 0 0 0 0 0 0 6.2663 -0.6827 2.3820 H 0 0 0 0 0 0 4.4570 0.5855 1.6664 H 0 0 0 0 0 0 7.7006 -3.0136 1.1318 H 0 0 0 0 0 0 7.0464 -5.2109 0.2452 H 0 0 0 0 0 0 3.5706 -6.3390 -0.1026 H 0 0 0 0 0 0 5.2319 -6.8354 -0.1082 H 0 0 0 0 0 0 2.4745 -5.5040 -2.1779 H 0 0 0 0 0 0 4.4599 -6.3196 -5.8844 H 0 0 0 0 0 0 6.5779 -6.7813 -2.1901 H 0 0 0 0 0 0 2.9599 -3.9255 0.0056 H 0 0 0 0 0 0 -0.1146 -2.0476 1.6210 H 0 0 0 0 0 0 -2.4602 -2.2845 1.1116 H 0 0 0 0 0 0 -4.6028 -1.4421 1.6707 H 0 0 0 0 0 0 -4.8179 -2.3779 0.2006 H 0 0 0 0 0 0 -7.0050 -1.7377 1.0616 H 0 0 0 0 0 0 -6.5612 -0.0456 1.1370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 39 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 16 2 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 54 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 14 57 1 0 0 0 15 58 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 37 2 0 0 0 18 19 2 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 61 1 0 0 0 24 25 2 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 26 36 2 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 27 65 1 0 0 0 28 35 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 35 68 1 0 0 0 36 69 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 39 71 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 41 74 1 0 0 0 41 75 1 0 0 0 M END $$$$ Epiandrosterone 3D Schrodinger Suite 2020-1. 51 54 0 0 1 0 999 V2000 -0.1592 0.0354 0.0617 C 0 0 0 0 0 0 1.3984 -0.0137 0.0057 C 0 0 1 0 0 0 1.9958 0.7113 1.2577 C 0 0 0 0 0 0 1.6090 0.0633 2.6056 C 0 0 0 0 0 0 1.9300 -1.4504 2.6418 C 0 0 2 0 0 0 1.4783 -2.2048 1.3660 C 0 0 0 0 0 0 1.8951 -1.5046 0.0427 C 0 0 2 0 0 0 3.4242 -1.6255 -0.2025 C 0 0 0 0 0 0 3.8531 -0.9622 -1.5174 C 0 0 0 0 0 0 3.4254 0.5256 -1.5704 C 0 0 2 0 0 0 1.8874 0.6715 -1.3375 C 0 0 1 0 0 0 1.1669 0.2340 -2.6448 C 0 0 0 0 0 0 1.5532 1.1363 -3.8301 C 0 0 0 0 0 0 3.0823 1.1459 -4.1260 C 0 0 2 0 0 0 3.9375 1.2947 -2.8310 C 0 0 1 0 0 0 4.0752 2.8036 -2.6332 C 0 0 0 0 0 0 4.1560 3.4057 -4.0335 C 0 0 0 0 0 0 3.4648 2.3968 -4.9535 C 0 0 0 0 0 0 3.2544 2.5684 -6.1542 O 0 0 0 0 0 0 3.4734 -0.1075 -4.9560 C 0 0 0 0 0 0 1.3658 -2.0476 3.7914 O 0 0 0 0 0 0 -0.5302 1.0446 -0.1217 H 0 0 0 0 0 0 -0.6158 -0.6237 -0.6767 H 0 0 0 0 0 0 -0.5695 -0.2774 1.0197 H 0 0 0 0 0 0 1.6618 1.7498 1.2639 H 0 0 0 0 0 0 3.0810 0.7737 1.2162 H 0 0 0 0 0 0 0.5556 0.2365 2.8265 H 0 0 0 0 0 0 2.1531 0.5659 3.4066 H 0 0 0 0 0 0 3.0074 -1.5753 2.7580 H 0 0 0 0 0 0 0.3963 -2.3427 1.3848 H 0 0 0 0 0 0 1.8924 -3.2141 1.3846 H 0 0 0 0 0 0 1.3943 -2.0237 -0.7766 H 0 0 0 0 0 0 3.7126 -2.6775 -0.2047 H 0 0 0 0 0 0 3.9885 -1.1946 0.6244 H 0 0 0 0 0 0 3.4541 -1.5240 -2.3580 H 0 0 0 0 0 0 4.9362 -1.0357 -1.6231 H 0 0 0 0 0 0 3.9278 0.9956 -0.7260 H 0 0 0 0 0 0 1.6860 1.7381 -1.2228 H 0 0 0 0 0 0 0.0885 0.3278 -2.5289 H 0 0 0 0 0 0 1.3212 -0.8230 -2.8604 H 0 0 0 0 0 0 1.2185 2.1424 -3.5663 H 0 0 0 0 0 0 0.9854 0.8531 -4.7183 H 0 0 0 0 0 0 4.9471 0.9272 -3.0334 H 0 0 0 0 0 0 4.9711 3.0441 -2.0591 H 0 0 0 0 0 0 3.2274 3.2215 -2.0890 H 0 0 0 0 0 0 5.1915 3.5307 -4.3512 H 0 0 0 0 0 0 3.6703 4.3805 -4.0818 H 0 0 0 0 0 0 3.2456 -1.0334 -4.4343 H 0 0 0 0 0 0 2.9272 -0.1553 -5.8998 H 0 0 0 0 0 0 4.5386 -0.1291 -5.1930 H 0 0 0 0 0 0 2.0749 -2.4182 4.3219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 M END $$$$ Erdosteine 3D Schrodinger Suite 2020-1. 26 26 0 0 1 0 999 V2000 -0.4844 4.0041 2.3717 C 0 0 0 0 0 0 -0.4641 3.7443 3.8770 C 0 0 0 0 0 0 -2.1750 3.4736 4.3940 S 0 0 0 0 0 0 -2.6926 2.9095 2.7310 C 0 0 0 0 0 0 -3.8156 2.4797 2.4731 O 0 0 0 0 0 0 -1.5409 3.0782 1.7382 C 0 0 2 0 0 0 -1.0208 1.7872 1.2806 N 0 0 0 0 0 0 -0.2655 1.6003 0.1833 C 0 0 0 0 0 0 0.0842 2.5133 -0.5660 O 0 0 0 0 0 0 0.1652 0.1639 -0.1141 C 0 0 0 0 0 0 1.9054 -0.1221 0.3145 S 0 0 0 0 0 0 2.0737 -1.8561 -0.1949 C 0 0 0 0 0 0 3.4838 -2.3918 0.0451 C 0 0 0 0 0 0 4.3104 -2.5390 -0.8526 O 0 0 0 0 0 0 3.7019 -2.6703 1.3630 O 0 0 0 0 0 0 -0.7402 5.0476 2.1789 H 0 0 0 0 0 0 0.5078 3.8456 1.9465 H 0 0 0 0 0 0 -0.0490 4.5834 4.4358 H 0 0 0 0 0 0 0.1090 2.8488 4.1216 H 0 0 0 0 0 0 -2.0089 3.6093 0.9060 H 0 0 0 0 0 0 -1.3134 0.9767 1.8072 H 0 0 0 0 0 0 0.0255 -0.0378 -1.1767 H 0 0 0 0 0 0 -0.4588 -0.5518 0.4236 H 0 0 0 0 0 0 1.8293 -1.9366 -1.2546 H 0 0 0 0 0 0 1.3476 -2.4673 0.3426 H 0 0 0 0 0 0 4.5891 -2.9992 1.5233 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 M END $$$$ Estradiol Benzoate 3D Schrodinger Suite 2020-1. 56 60 0 0 1 0 999 V2000 -7.0050 0.7257 -2.6199 C 0 0 0 0 0 0 -7.1798 0.0487 -1.2322 C 0 0 2 0 0 0 -6.6895 1.0145 -0.1059 C 0 0 0 0 0 0 -5.1640 1.2214 -0.0737 C 0 0 0 0 0 0 -4.4092 -0.1241 0.0712 C 0 0 1 0 0 0 -4.8873 -1.1602 -0.9918 C 0 0 2 0 0 0 -6.4300 -1.3136 -1.1457 C 0 0 1 0 0 0 -7.1436 -2.0885 -0.0181 C 0 0 0 0 0 0 -8.5383 -1.4632 0.1320 C 0 0 0 0 0 0 -8.6561 -0.3684 -0.9457 C 0 0 2 0 0 0 -9.2796 -0.9388 -2.0873 O 0 0 0 0 0 0 -4.1250 -2.5192 -0.9595 C 0 0 0 0 0 0 -2.9014 -2.5481 -0.0157 C 0 0 0 0 0 0 -2.1406 -1.2300 -0.0492 C 0 0 0 0 0 0 -2.8727 -0.0286 0.0322 C 0 0 0 0 0 0 -2.1679 1.1850 0.0454 C 0 0 0 0 0 0 -0.7784 1.2150 -0.0426 C 0 0 0 0 0 0 -0.0611 0.0258 -0.1567 C 0 0 0 0 0 0 -0.7461 -1.1897 -0.1449 C 0 0 0 0 0 0 1.3128 0.0503 -0.2363 O 0 0 0 0 0 0 1.9242 0.0204 -1.4623 C 0 0 0 0 0 0 1.3156 -0.0009 -2.5380 O 0 0 0 0 0 0 3.4232 0.0200 -1.3711 C 0 0 0 0 0 0 4.1804 0.0108 -2.5523 C 0 0 0 0 0 0 5.5718 0.0084 -2.5012 C 0 0 0 0 0 0 6.2176 0.0145 -1.2684 C 0 0 0 0 0 0 5.4835 0.0228 -0.0861 C 0 0 0 0 0 0 4.0920 0.0253 -0.1354 C 0 0 0 0 0 0 -7.6182 1.6241 -2.6991 H 0 0 0 0 0 0 -5.9733 1.0203 -2.8084 H 0 0 0 0 0 0 -7.2895 0.0634 -3.4382 H 0 0 0 0 0 0 -6.9707 0.6271 0.8741 H 0 0 0 0 0 0 -7.2032 1.9740 -0.1828 H 0 0 0 0 0 0 -4.9445 1.8601 0.7830 H 0 0 0 0 0 0 -4.8455 1.7502 -0.9725 H 0 0 0 0 0 0 -4.6564 -0.5078 1.0626 H 0 0 0 0 0 0 -4.5726 -0.7166 -1.9392 H 0 0 0 0 0 0 -6.6069 -1.8646 -2.0726 H 0 0 0 0 0 0 -6.5910 -2.0338 0.9211 H 0 0 0 0 0 0 -7.2289 -3.1455 -0.2738 H 0 0 0 0 0 0 -8.6109 -1.0082 1.1210 H 0 0 0 0 0 0 -9.3416 -2.2010 0.0843 H 0 0 0 0 0 0 -9.2603 0.4663 -0.5866 H 0 0 0 0 0 0 -9.5220 -0.2301 -2.6878 H 0 0 0 0 0 0 -3.8749 -2.8547 -1.9671 H 0 0 0 0 0 0 -4.7715 -3.2826 -0.5260 H 0 0 0 0 0 0 -2.2556 -3.3933 -0.2583 H 0 0 0 0 0 0 -3.2376 -2.7085 1.0101 H 0 0 0 0 0 0 -2.6925 2.1255 0.1158 H 0 0 0 0 0 0 -0.2601 2.1628 -0.0338 H 0 0 0 0 0 0 -0.1872 -2.1122 -0.2099 H 0 0 0 0 0 0 3.7008 0.0052 -3.5213 H 0 0 0 0 0 0 6.1473 0.0016 -3.4151 H 0 0 0 0 0 0 7.2970 0.0128 -1.2291 H 0 0 0 0 0 0 5.9916 0.0267 0.8670 H 0 0 0 0 0 0 3.5496 0.0304 0.7991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 M END $$$$ Estradiol valerate 3D Schrodinger Suite 2020-1. 58 61 0 0 1 0 999 V2000 -2.7982 2.5926 0.0767 C 0 0 0 0 0 0 -2.1720 1.1928 0.1388 C 0 0 0 0 0 0 -0.6399 1.2142 0.0097 C 0 0 0 0 0 0 -0.0277 -0.1988 0.0547 C 0 0 0 0 0 0 1.4956 -0.1846 -0.0733 C 0 0 0 0 0 0 2.0530 -0.4918 -1.1280 O 0 0 0 0 0 0 2.1054 0.1955 1.0724 O 0 0 0 0 0 0 3.5281 0.2978 1.1699 C 0 0 1 0 0 0 4.0877 1.5707 0.5087 C 0 0 0 0 0 0 5.2356 2.0442 1.4127 C 0 0 0 0 0 0 5.4349 0.9508 2.4876 C 0 0 1 0 0 0 4.0130 0.3192 2.6416 C 0 0 2 0 0 0 4.0221 -1.0974 3.2845 C 0 0 0 0 0 0 5.1372 -2.0198 2.7666 C 0 0 0 0 0 0 6.5343 -1.3797 2.9160 C 0 0 1 0 0 0 6.5811 -0.0542 2.1168 C 0 0 2 0 0 0 8.0148 0.5103 2.2175 C 0 0 0 0 0 0 8.3490 0.9282 3.6578 C 0 0 0 0 0 0 7.9533 -0.1385 4.6828 C 0 0 0 0 0 0 7.0582 -1.1935 4.3610 C 0 0 0 0 0 0 6.7010 -2.0909 5.3808 C 0 0 0 0 0 0 7.2044 -1.9724 6.6723 C 0 0 0 0 0 0 8.0909 -0.9472 6.9748 C 0 0 0 0 0 0 8.4597 -0.0428 5.9845 C 0 0 0 0 0 0 8.5955 -0.8252 8.2420 O 0 0 0 0 0 0 3.1285 1.2450 3.5282 C 0 0 0 0 0 0 -3.8830 2.5379 0.1714 H 0 0 0 0 0 0 -2.4278 3.2283 0.8815 H 0 0 0 0 0 0 -2.5739 3.0850 -0.8702 H 0 0 0 0 0 0 -2.5979 0.5765 -0.6543 H 0 0 0 0 0 0 -2.4532 0.7169 1.0795 H 0 0 0 0 0 0 -0.2207 1.8251 0.8117 H 0 0 0 0 0 0 -0.3629 1.7059 -0.9249 H 0 0 0 0 0 0 -0.4428 -0.8057 -0.7507 H 0 0 0 0 0 0 -0.3004 -0.6983 0.9850 H 0 0 0 0 0 0 3.9460 -0.5729 0.6619 H 0 0 0 0 0 0 3.3271 2.3461 0.4037 H 0 0 0 0 0 0 4.4605 1.3404 -0.4902 H 0 0 0 0 0 0 4.9823 2.9953 1.8838 H 0 0 0 0 0 0 6.1358 2.2250 0.8252 H 0 0 0 0 0 0 5.6964 1.4219 3.4351 H 0 0 0 0 0 0 3.0431 -1.5693 3.1892 H 0 0 0 0 0 0 4.1809 -0.9936 4.3592 H 0 0 0 0 0 0 4.9567 -2.2139 1.7089 H 0 0 0 0 0 0 5.0958 -3.0121 3.2148 H 0 0 0 0 0 0 7.2354 -2.0681 2.4400 H 0 0 0 0 0 0 6.4372 -0.3189 1.0671 H 0 0 0 0 0 0 8.1336 1.3815 1.5733 H 0 0 0 0 0 0 8.7381 -0.2321 1.8749 H 0 0 0 0 0 0 7.8367 1.8590 3.9032 H 0 0 0 0 0 0 9.4148 1.1481 3.7359 H 0 0 0 0 0 0 6.0328 -2.9133 5.1786 H 0 0 0 0 0 0 6.9091 -2.6834 7.4302 H 0 0 0 0 0 0 9.1401 0.7597 6.2318 H 0 0 0 0 0 0 8.2670 -1.5000 8.8401 H 0 0 0 0 0 0 3.5566 1.3733 4.5233 H 0 0 0 0 0 0 3.0062 2.2397 3.0988 H 0 0 0 0 0 0 2.1281 0.8320 3.6633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 M END $$$$ Estrone 3D Schrodinger Suite 2020-1. 42 45 0 0 1 0 999 V2000 -0.0920 0.0035 0.0248 C 0 0 0 0 0 0 1.4597 0.0014 -0.0200 C 0 0 2 0 0 0 2.0588 0.7767 1.1891 C 0 0 0 0 0 0 1.9345 2.3065 1.0685 C 0 0 0 0 0 0 2.5758 2.8229 -0.2451 C 0 0 1 0 0 0 1.9419 2.1069 -1.4715 C 0 0 2 0 0 0 1.9867 0.5512 -1.3722 C 0 0 1 0 0 0 3.3519 -0.1200 -1.5379 C 0 0 0 0 0 0 3.1943 -1.5263 -0.9562 C 0 0 0 0 0 0 1.9698 -1.4572 -0.0377 C 0 0 0 0 0 0 1.4860 -2.4103 0.5722 O 0 0 0 0 0 0 2.6259 2.6354 -2.7455 C 0 0 0 0 0 0 2.2602 4.1079 -2.9616 C 0 0 0 0 0 0 2.5044 4.9504 -1.7093 C 0 0 0 0 0 0 2.5867 4.3610 -0.4200 C 0 0 0 0 0 0 2.7429 5.2147 0.6848 C 0 0 0 0 0 0 2.8323 6.5959 0.5395 C 0 0 0 0 0 0 2.7709 7.1614 -0.7272 C 0 0 0 0 0 0 2.6080 6.3407 -1.8381 C 0 0 0 0 0 0 2.8659 8.5189 -0.8814 O 0 0 0 0 0 0 -0.4943 1.0026 -0.1429 H 0 0 0 0 0 0 -0.5302 -0.6452 -0.7361 H 0 0 0 0 0 0 -0.4677 -0.3277 0.9941 H 0 0 0 0 0 0 3.1238 0.5571 1.2930 H 0 0 0 0 0 0 1.5811 0.4596 2.1179 H 0 0 0 0 0 0 2.4456 2.7181 1.9382 H 0 0 0 0 0 0 0.8852 2.5996 1.1240 H 0 0 0 0 0 0 3.6320 2.5511 -0.2038 H 0 0 0 0 0 0 0.8870 2.3866 -1.5118 H 0 0 0 0 0 0 1.3441 0.1772 -2.1746 H 0 0 0 0 0 0 4.1408 0.4247 -1.0181 H 0 0 0 0 0 0 3.6396 -0.1707 -2.5888 H 0 0 0 0 0 0 4.0822 -1.8418 -0.4078 H 0 0 0 0 0 0 3.0128 -2.2572 -1.7446 H 0 0 0 0 0 0 2.2662 2.0717 -3.6078 H 0 0 0 0 0 0 3.7023 2.4569 -2.7285 H 0 0 0 0 0 0 1.2027 4.1803 -3.2210 H 0 0 0 0 0 0 2.8139 4.5088 -3.8118 H 0 0 0 0 0 0 2.8244 4.8145 1.6830 H 0 0 0 0 0 0 2.9602 7.2196 1.4122 H 0 0 0 0 0 0 2.5453 6.7898 -2.8193 H 0 0 0 0 0 0 2.9774 8.9822 -0.0482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END $$$$ Etodolac 3D Schrodinger Suite 2020-1. 42 44 0 0 1 0 999 V2000 -0.6842 1.2263 -0.4214 C 0 0 0 0 0 0 -0.0380 -0.0984 0.0076 C 0 0 0 0 0 0 1.4805 -0.0150 0.0622 C 0 0 0 0 0 0 2.2267 -0.5598 -0.9898 C 0 0 0 0 0 0 3.6174 -0.5129 -1.0245 C 0 0 0 0 0 0 4.3429 0.0899 -0.0008 C 0 0 0 0 0 0 3.6504 0.6563 1.0794 C 0 0 0 0 0 0 2.2218 0.5927 1.0882 C 0 0 0 0 0 0 1.8114 1.2207 2.2468 N 0 0 0 0 0 0 2.8978 1.6788 2.9507 C 0 0 0 0 0 0 4.0544 1.3369 2.2769 C 0 0 0 0 0 0 5.4230 1.7094 2.8171 C 0 0 0 0 0 0 5.2845 1.9845 4.3327 C 0 0 0 0 0 0 4.2001 2.8836 4.5935 O 0 0 0 0 0 0 2.8646 2.4254 4.2882 C 0 0 1 0 0 0 2.0163 3.7220 4.1593 C 0 0 0 0 0 0 2.4730 4.7084 3.0666 C 0 0 0 0 0 0 2.3711 1.4532 5.4023 C 0 0 0 0 0 0 2.5708 1.9583 6.8380 C 0 0 0 0 0 0 3.6112 1.7931 7.4711 O 0 0 0 0 0 0 1.4636 2.6018 7.3087 O 0 0 0 0 0 0 -1.7708 1.1400 -0.4424 H 0 0 0 0 0 0 -0.4302 2.0341 0.2660 H 0 0 0 0 0 0 -0.3568 1.5202 -1.4194 H 0 0 0 0 0 0 -0.3493 -0.8967 -0.6682 H 0 0 0 0 0 0 -0.4051 -0.3838 0.9943 H 0 0 0 0 0 0 1.7134 -1.0357 -1.8131 H 0 0 0 0 0 0 4.1421 -0.9507 -1.8612 H 0 0 0 0 0 0 5.4216 0.1195 -0.0417 H 0 0 0 0 0 0 0.8638 1.3550 2.5687 H 0 0 0 0 0 0 5.8149 2.5901 2.3074 H 0 0 0 0 0 0 6.1541 0.9176 2.6520 H 0 0 0 0 0 0 6.2067 2.4168 4.7211 H 0 0 0 0 0 0 5.1377 1.0521 4.8797 H 0 0 0 0 0 0 2.0198 4.2522 5.1123 H 0 0 0 0 0 0 0.9738 3.4571 3.9775 H 0 0 0 0 0 0 1.8466 5.6005 3.0650 H 0 0 0 0 0 0 3.5024 5.0312 3.2255 H 0 0 0 0 0 0 2.4119 4.2658 2.0722 H 0 0 0 0 0 0 2.9022 0.5032 5.3265 H 0 0 0 0 0 0 1.3208 1.2012 5.2462 H 0 0 0 0 0 0 1.5834 2.9230 8.2051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 M END $$$$ Etofenamate 3D Schrodinger Suite 2020-1. 44 45 0 0 1 0 999 V2000 -3.6889 -0.0894 -0.3282 C 0 0 0 0 0 0 -4.4889 1.0209 -0.5550 C 0 0 0 0 0 0 -3.9073 2.2776 -0.6750 C 0 0 0 0 0 0 -2.5171 2.4507 -0.5844 C 0 0 0 0 0 0 -1.6906 1.3219 -0.3236 C 0 0 0 0 0 0 -2.3109 0.0605 -0.2096 C 0 0 0 0 0 0 -0.1821 1.4131 -0.1670 C 0 0 0 0 0 0 0.4579 2.4677 -0.2049 O 0 0 0 0 0 0 0.4176 0.2047 0.0137 O 0 0 0 0 0 0 1.8267 0.0918 0.1840 C 0 0 0 0 0 0 2.1657 -1.4039 0.3094 C 0 0 0 0 0 0 3.5659 -1.6445 0.4049 O 0 0 0 0 0 0 4.1687 -1.2385 1.6299 C 0 0 0 0 0 0 5.6447 -1.6652 1.6491 C 0 0 0 0 0 0 5.7631 -3.0710 1.7349 O 0 0 0 0 0 0 -1.9784 3.7499 -0.6990 N 0 0 0 0 0 0 -2.4165 4.9243 -1.3355 C 0 0 0 0 0 0 -1.7956 6.1253 -0.9827 C 0 0 0 0 0 0 -2.1730 7.3230 -1.5880 C 0 0 0 0 0 0 -3.1684 7.3290 -2.5636 C 0 0 0 0 0 0 -3.7884 6.1344 -2.9492 C 0 0 0 0 0 0 -3.4008 4.9371 -2.3340 C 0 0 0 0 0 0 -4.8689 6.1229 -4.0300 C 0 0 0 0 0 0 -5.8489 5.2752 -3.7113 F 0 0 0 0 0 0 -5.4103 7.3296 -4.2085 F 0 0 0 0 0 0 -4.3260 5.7323 -5.1829 F 0 0 0 0 0 0 -4.1367 -1.0676 -0.2320 H 0 0 0 0 0 0 -5.5610 0.9108 -0.6284 H 0 0 0 0 0 0 -4.5660 3.1213 -0.8115 H 0 0 0 0 0 0 -1.7404 -0.8375 -0.0201 H 0 0 0 0 0 0 2.0774 0.6342 1.0966 H 0 0 0 0 0 0 2.3025 0.5266 -0.6965 H 0 0 0 0 0 0 1.8043 -1.9258 -0.5776 H 0 0 0 0 0 0 1.6369 -1.8581 1.1496 H 0 0 0 0 0 0 3.6434 -1.6543 2.4920 H 0 0 0 0 0 0 4.1187 -0.1526 1.7171 H 0 0 0 0 0 0 6.1807 -1.1865 2.4692 H 0 0 0 0 0 0 6.1357 -1.3484 0.7282 H 0 0 0 0 0 0 6.6946 -3.3022 1.7129 H 0 0 0 0 0 0 -1.1146 3.8668 -0.1886 H 0 0 0 0 0 0 -1.0207 6.1388 -0.2293 H 0 0 0 0 0 0 -1.6923 8.2469 -1.3022 H 0 0 0 0 0 0 -3.4451 8.2664 -3.0239 H 0 0 0 0 0 0 -3.8552 4.0159 -2.6657 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END $$$$ Etonogestrel 3D Schrodinger Suite 2020-1. 52 55 0 0 1 0 999 V2000 -0.7956 1.4881 -0.2553 C 0 0 0 0 0 0 -0.1315 0.1456 0.1214 C 0 0 0 0 0 0 1.4505 0.0656 0.0748 C 0 0 2 0 0 0 1.9550 -1.4009 0.2382 C 0 0 2 0 0 0 1.4696 -2.3758 -0.8711 C 0 0 2 0 0 0 1.9921 -3.8071 -0.6559 C 0 0 0 0 0 0 1.4304 -4.7578 -1.7167 C 0 0 0 0 0 0 1.8942 -4.3026 -3.0975 C 0 0 0 0 0 0 2.5042 -5.1579 -3.9508 C 0 0 0 0 0 0 2.9188 -4.8206 -5.3038 C 0 0 0 0 0 0 2.3592 -3.5078 -5.8575 C 0 0 0 0 0 0 2.3205 -2.4198 -4.7687 C 0 0 0 0 0 0 1.5790 -2.8255 -3.4550 C 0 0 2 0 0 0 1.9226 -1.8473 -2.2715 C 0 0 1 0 0 0 3.5806 -5.5946 -5.9925 O 0 0 0 0 0 0 1.7475 -1.7496 1.7155 C 0 0 0 0 0 0 1.8868 -0.4007 2.4504 C 0 0 0 0 0 0 2.0952 0.7094 1.3729 C 0 0 2 0 0 0 1.4884 1.9117 1.8040 O 0 0 0 0 0 0 3.5392 1.0457 1.2514 C 0 0 0 0 0 0 4.7295 1.3035 1.1524 C 0 0 0 0 0 0 1.9797 0.5434 -1.3211 C 0 0 0 0 0 0 1.4399 -0.3825 -2.4214 C 0 0 0 0 0 0 0.6084 0.0741 -3.3779 C 0 0 0 0 0 0 -1.8805 1.3991 -0.1952 H 0 0 0 0 0 0 -0.5152 2.3076 0.4021 H 0 0 0 0 0 0 -0.5637 1.7881 -1.2758 H 0 0 0 0 0 0 -0.5722 -0.5850 -0.5524 H 0 0 0 0 0 0 -0.4955 -0.1462 1.1062 H 0 0 0 0 0 0 3.0413 -1.3944 0.1116 H 0 0 0 0 0 0 0.3820 -2.4364 -0.8648 H 0 0 0 0 0 0 1.7113 -4.1613 0.3367 H 0 0 0 0 0 0 3.0838 -3.8178 -0.6543 H 0 0 0 0 0 0 0.3410 -4.7896 -1.6666 H 0 0 0 0 0 0 1.7707 -5.7736 -1.5085 H 0 0 0 0 0 0 2.6846 -6.1661 -3.6056 H 0 0 0 0 0 0 1.3445 -3.7155 -6.1983 H 0 0 0 0 0 0 2.9350 -3.2001 -6.7310 H 0 0 0 0 0 0 1.8701 -1.5289 -5.2025 H 0 0 0 0 0 0 3.3458 -2.1266 -4.5347 H 0 0 0 0 0 0 0.5029 -2.7861 -3.6306 H 0 0 0 0 0 0 3.0135 -1.7971 -2.2437 H 0 0 0 0 0 0 2.4948 -2.4637 2.0648 H 0 0 0 0 0 0 0.7655 -2.1952 1.8811 H 0 0 0 0 0 0 2.6754 -0.4317 3.2060 H 0 0 0 0 0 0 0.9648 -0.2240 3.0077 H 0 0 0 0 0 0 1.5305 2.5454 1.0844 H 0 0 0 0 0 0 5.7698 1.5246 1.0691 H 0 0 0 0 0 0 3.0677 0.4926 -1.3783 H 0 0 0 0 0 0 1.7212 1.5877 -1.4994 H 0 0 0 0 0 0 0.3177 1.1139 -3.4093 H 0 0 0 0 0 0 0.1946 -0.5660 -4.1408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 23 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 47 1 0 0 0 20 21 3 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 M END $$$$ Etravirine (TMC125) 3D Schrodinger Suite 2020-1. 43 45 0 0 1 0 999 V2000 -0.4728 1.2520 -2.6086 C 0 0 0 0 0 0 -0.8365 1.9551 -1.3101 C 0 0 0 0 0 0 -1.4268 3.2217 -1.3490 C 0 0 0 0 0 0 -1.7715 3.8768 -0.1645 C 0 0 0 0 0 0 -1.5255 3.2621 1.0652 C 0 0 0 0 0 0 -0.9351 1.9964 1.1176 C 0 0 0 0 0 0 -0.5869 1.3413 -0.0735 C 0 0 0 0 0 0 -0.0073 0.0905 -0.0313 O 0 0 0 0 0 0 1.3640 -0.0704 0.0719 C 0 0 0 0 0 0 2.1642 1.0366 0.1145 N 0 0 0 0 0 0 3.5010 0.8372 0.2260 C 0 0 0 0 0 0 4.0947 -0.3837 0.2864 N 0 0 0 0 0 0 3.2880 -1.4733 0.2409 C 0 0 0 0 0 0 1.8958 -1.3625 0.1336 C 0 0 0 0 0 0 0.7531 -2.8921 0.0734 Br 0 0 0 0 0 0 3.9135 -2.7166 0.3059 N 0 0 0 0 0 0 4.2721 2.0101 0.2569 N 0 0 0 0 0 0 5.6381 2.2889 0.4527 C 0 0 0 0 0 0 6.0352 3.6201 0.2994 C 0 0 0 0 0 0 7.3657 3.9886 0.4811 C 0 0 0 0 0 0 8.3115 3.0217 0.8233 C 0 0 0 0 0 0 7.9262 1.6905 0.9843 C 0 0 0 0 0 0 6.5948 1.3252 0.8015 C 0 0 0 0 0 0 9.7030 3.4025 1.0157 C 0 0 0 0 0 0 10.8094 3.7051 1.1687 N 0 0 0 0 0 0 -0.6820 1.3387 2.4655 C 0 0 0 0 0 0 -2.3864 5.1952 -0.2112 C 0 0 0 0 0 0 -2.8752 6.2434 -0.2483 N 0 0 0 0 0 0 -0.8063 1.8049 -3.4876 H 0 0 0 0 0 0 0.6069 1.1140 -2.6722 H 0 0 0 0 0 0 -0.9304 0.2626 -2.6407 H 0 0 0 0 0 0 -1.6157 3.6921 -2.3044 H 0 0 0 0 0 0 -1.7916 3.7639 1.9855 H 0 0 0 0 0 0 3.3538 -3.5563 0.2715 H 0 0 0 0 0 0 4.9199 -2.7597 0.3759 H 0 0 0 0 0 0 3.7152 2.8413 0.1218 H 0 0 0 0 0 0 5.3135 4.3800 0.0347 H 0 0 0 0 0 0 7.6497 5.0244 0.3547 H 0 0 0 0 0 0 8.6475 0.9316 1.2547 H 0 0 0 0 0 0 6.3405 0.2890 0.9491 H 0 0 0 0 0 0 -1.1161 0.3383 2.4820 H 0 0 0 0 0 0 0.3890 1.2335 2.6403 H 0 0 0 0 0 0 -1.1181 1.9036 3.2903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 3 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 3 0 0 0 M END $$$$ Famprofazone 3D Schrodinger Suite 2020-1. 59 61 0 0 1 0 999 V2000 -1.3782 -3.3186 -1.1775 C 0 0 0 0 0 0 -0.8119 -2.6033 0.0649 C 0 0 0 0 0 0 -1.3837 -3.1967 1.3674 C 0 0 0 0 0 0 -0.9334 -1.0782 -0.0063 C 0 0 0 0 0 0 0.0372 -0.1407 -0.0239 C 0 0 0 0 0 0 -0.5622 1.1048 -0.0924 N 0 0 0 0 0 0 -1.9367 0.9107 -0.1045 N 0 0 0 0 0 0 -2.2229 -0.4065 -0.0531 C 0 0 0 0 0 0 -3.3422 -0.9217 -0.0284 O 0 0 0 0 0 0 -2.8635 1.9777 -0.0142 C 0 0 0 0 0 0 -4.0274 1.9807 -0.7961 C 0 0 0 0 0 0 -4.9288 3.0374 -0.7011 C 0 0 0 0 0 0 -4.6689 4.0914 0.1715 C 0 0 0 0 0 0 -3.5150 4.1000 0.9511 C 0 0 0 0 0 0 -2.6120 3.0444 0.8595 C 0 0 0 0 0 0 -0.1291 2.0239 -1.1492 C 0 0 0 0 0 0 1.5593 -0.2564 0.0289 C 0 0 0 0 0 0 2.1969 0.4123 1.1769 N 0 0 1 0 0 0 1.8579 -0.3370 2.3937 C 0 0 0 0 0 0 3.6489 0.6431 0.9783 C 0 0 2 0 0 0 4.3996 0.9982 2.2907 C 0 0 0 0 0 0 3.8696 1.7707 -0.0768 C 0 0 0 0 0 0 5.3277 1.9731 -0.4767 C 0 0 0 0 0 0 6.0086 3.1299 -0.0852 C 0 0 0 0 0 0 7.3392 3.3119 -0.4526 C 0 0 0 0 0 0 7.9851 2.3377 -1.2107 C 0 0 0 0 0 0 7.3125 1.1832 -1.6058 C 0 0 0 0 0 0 5.9815 1.0012 -1.2395 C 0 0 0 0 0 0 -0.8963 -2.9629 -2.0890 H 0 0 0 0 0 0 -1.2154 -4.3955 -1.1227 H 0 0 0 0 0 0 -2.4510 -3.1568 -1.2864 H 0 0 0 0 0 0 0.2541 -2.8299 0.0791 H 0 0 0 0 0 0 -0.9029 -2.7572 2.2421 H 0 0 0 0 0 0 -2.4564 -3.0228 1.4575 H 0 0 0 0 0 0 -1.2230 -4.2742 1.4151 H 0 0 0 0 0 0 -4.2342 1.1717 -1.4817 H 0 0 0 0 0 0 -5.8253 3.0401 -1.3032 H 0 0 0 0 0 0 -5.3688 4.9109 0.2439 H 0 0 0 0 0 0 -3.3218 4.9215 1.6251 H 0 0 0 0 0 0 -1.7210 3.0574 1.4708 H 0 0 0 0 0 0 0.9462 2.1931 -1.0970 H 0 0 0 0 0 0 -0.3597 1.6227 -2.1375 H 0 0 0 0 0 0 -0.6034 3.0009 -1.0553 H 0 0 0 0 0 0 1.9201 0.1304 -0.9200 H 0 0 0 0 0 0 1.8477 -1.3082 0.0247 H 0 0 0 0 0 0 2.1458 0.2112 3.2904 H 0 0 0 0 0 0 0.7834 -0.5034 2.4786 H 0 0 0 0 0 0 2.3512 -1.3102 2.4101 H 0 0 0 0 0 0 4.0735 -0.2851 0.5906 H 0 0 0 0 0 0 5.4552 1.1991 2.1083 H 0 0 0 0 0 0 3.9770 1.8837 2.7670 H 0 0 0 0 0 0 4.3765 0.1813 3.0119 H 0 0 0 0 0 0 3.4649 2.7113 0.3018 H 0 0 0 0 0 0 3.3388 1.5857 -1.0082 H 0 0 0 0 0 0 5.5110 3.8864 0.5042 H 0 0 0 0 0 0 7.8677 4.2044 -0.1513 H 0 0 0 0 0 0 9.0174 2.4793 -1.4953 H 0 0 0 0 0 0 7.8214 0.4335 -2.1934 H 0 0 0 0 0 0 5.4602 0.1062 -1.5467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 M END $$$$ Fenofibrate 3D Schrodinger Suite 2020-1. 46 47 0 0 1 0 999 V2000 -2.5735 -2.5114 0.0683 C 0 0 0 0 0 0 -2.1502 -1.2069 -0.6225 C 0 0 0 0 0 0 -2.3914 -1.2574 -2.1440 C 0 0 0 0 0 0 -0.7699 -0.9936 -0.3298 O 0 0 0 0 0 0 -0.1990 0.2363 -0.4096 C 0 0 0 0 0 0 -0.7861 1.2749 -0.7234 O 0 0 0 0 0 0 1.3100 0.2350 -0.0423 C 0 0 0 0 0 0 2.0961 -0.0784 -1.3367 C 0 0 0 0 0 0 1.8210 1.5933 0.5095 C 0 0 0 0 0 0 1.6820 -0.8594 0.8214 O 0 0 0 0 0 0 1.2229 -1.0255 2.1200 C 0 0 0 0 0 0 1.7778 -2.0935 2.8238 C 0 0 0 0 0 0 1.3973 -2.3590 4.1358 C 0 0 0 0 0 0 0.4554 -1.5461 4.7798 C 0 0 0 0 0 0 -0.1298 -0.4950 4.0620 C 0 0 0 0 0 0 0.2558 -0.2298 2.7509 C 0 0 0 0 0 0 -0.0037 -1.8352 6.1821 C 0 0 0 0 0 0 -1.1365 -1.4951 6.5342 O 0 0 0 0 0 0 0.8907 -2.5402 7.1618 C 0 0 0 0 0 0 0.3240 -3.3245 8.1770 C 0 0 0 0 0 0 1.1342 -3.9487 9.1221 C 0 0 0 0 0 0 2.5152 -3.7756 9.0719 C 0 0 0 0 0 0 3.0903 -2.9756 8.0877 C 0 0 0 0 0 0 2.2807 -2.3525 7.1420 C 0 0 0 0 0 0 3.5196 -4.5479 10.2440 Cl 0 0 0 0 0 0 -3.6279 -2.7260 -0.1085 H 0 0 0 0 0 0 -1.9948 -3.3626 -0.2933 H 0 0 0 0 0 0 -2.4298 -2.4461 1.1475 H 0 0 0 0 0 0 -2.7422 -0.3966 -0.1923 H 0 0 0 0 0 0 -3.4424 -1.4426 -2.3678 H 0 0 0 0 0 0 -2.1206 -0.3162 -2.6230 H 0 0 0 0 0 0 -1.8063 -2.0487 -2.6138 H 0 0 0 0 0 0 1.9385 0.6805 -2.1056 H 0 0 0 0 0 0 3.1698 -0.1231 -1.1471 H 0 0 0 0 0 0 1.8112 -1.0416 -1.7650 H 0 0 0 0 0 0 1.7255 2.3887 -0.2315 H 0 0 0 0 0 0 1.2826 1.9249 1.3955 H 0 0 0 0 0 0 2.8753 1.5329 0.7819 H 0 0 0 0 0 0 2.5099 -2.7283 2.3463 H 0 0 0 0 0 0 1.8367 -3.2113 4.6333 H 0 0 0 0 0 0 -0.8822 0.1352 4.5152 H 0 0 0 0 0 0 -0.2233 0.5923 2.2458 H 0 0 0 0 0 0 -0.7462 -3.4651 8.2374 H 0 0 0 0 0 0 0.6892 -4.5607 9.8931 H 0 0 0 0 0 0 4.1603 -2.8299 8.0601 H 0 0 0 0 0 0 2.7481 -1.7151 6.4050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END $$$$ Finasteride 3D Schrodinger Suite 2020-1. 63 66 0 0 1 0 999 V2000 0.6385 -0.6406 2.9077 C 0 0 0 0 0 0 -0.3225 -0.8197 1.6962 C 0 0 2 0 0 0 -1.7489 -0.3321 2.1187 C 0 0 0 0 0 0 -2.5413 -1.3347 2.9801 C 0 0 0 0 0 0 -2.6999 -2.7004 2.2611 C 0 0 1 0 0 0 -1.2898 -3.2838 1.9661 C 0 0 1 0 0 0 -0.3964 -2.2917 1.1564 C 0 0 1 0 0 0 -0.7647 -2.1939 -0.3436 C 0 0 0 0 0 0 -0.5803 -0.7316 -0.7649 C 0 0 0 0 0 0 0.1225 -0.0283 0.4147 C 0 0 2 0 0 0 1.6583 0.0525 0.2002 C 0 0 0 0 0 0 2.2945 -0.9500 -0.1295 O 0 0 0 0 0 0 2.2244 1.2598 0.4024 N 0 0 0 0 0 0 3.6422 1.6386 0.2860 C 0 0 0 0 0 0 3.7502 3.1384 0.6367 C 0 0 0 0 0 0 4.1608 1.4367 -1.1591 C 0 0 0 0 0 0 4.5237 0.8423 1.2797 C 0 0 0 0 0 0 -0.6390 -3.8135 3.2635 C 0 0 0 0 0 0 -1.4826 -4.9172 3.9129 C 0 0 0 0 0 0 -2.9465 -4.4734 4.1768 C 0 0 1 0 0 0 -3.6503 -3.7503 2.9487 C 0 0 2 0 0 0 -4.0527 -4.8607 1.9711 C 0 0 0 0 0 0 -4.3347 -6.1066 2.3983 C 0 0 0 0 0 0 -4.3961 -6.4768 3.7956 C 0 0 0 0 0 0 -5.0536 -7.4260 4.2145 O 0 0 0 0 0 0 -3.7501 -5.6326 4.6388 N 0 0 0 0 0 0 -4.9784 -3.0755 3.3952 C 0 0 0 0 0 0 0.8976 0.4099 3.0460 H 0 0 0 0 0 0 0.2012 -0.9681 3.8481 H 0 0 0 0 0 0 1.5710 -1.1906 2.7758 H 0 0 0 0 0 0 -2.3603 -0.1815 1.2281 H 0 0 0 0 0 0 -1.7019 0.6532 2.5847 H 0 0 0 0 0 0 -3.5194 -0.8930 3.1662 H 0 0 0 0 0 0 -2.1097 -1.4557 3.9731 H 0 0 0 0 0 0 -3.1525 -2.4582 1.2977 H 0 0 0 0 0 0 -1.4304 -4.1618 1.3324 H 0 0 0 0 0 0 0.6148 -2.7038 1.1767 H 0 0 0 0 0 0 -1.7829 -2.5259 -0.5485 H 0 0 0 0 0 0 -0.1080 -2.8370 -0.9317 H 0 0 0 0 0 0 -1.5493 -0.2665 -0.9514 H 0 0 0 0 0 0 -0.0355 -0.6477 -1.7076 H 0 0 0 0 0 0 -0.2432 0.9999 0.4702 H 0 0 0 0 0 0 1.6093 2.0125 0.6735 H 0 0 0 0 0 0 3.4019 3.3404 1.6510 H 0 0 0 0 0 0 4.7798 3.4940 0.5729 H 0 0 0 0 0 0 3.1539 3.7539 -0.0389 H 0 0 0 0 0 0 4.1499 0.3877 -1.4557 H 0 0 0 0 0 0 3.5549 1.9854 -1.8816 H 0 0 0 0 0 0 5.1889 1.7850 -1.2660 H 0 0 0 0 0 0 4.5326 -0.2248 1.0565 H 0 0 0 0 0 0 5.5608 1.1795 1.2510 H 0 0 0 0 0 0 4.1729 0.9567 2.3065 H 0 0 0 0 0 0 -0.4434 -3.0185 3.9776 H 0 0 0 0 0 0 0.3475 -4.2167 3.0310 H 0 0 0 0 0 0 -1.0105 -5.2396 4.8421 H 0 0 0 0 0 0 -1.4719 -5.7723 3.2347 H 0 0 0 0 0 0 -2.9167 -3.7424 4.9866 H 0 0 0 0 0 0 -4.1024 -4.6562 0.9114 H 0 0 0 0 0 0 -4.6048 -6.8589 1.6716 H 0 0 0 0 0 0 -3.7503 -5.8563 5.6233 H 0 0 0 0 0 0 -4.8230 -2.3933 4.2311 H 0 0 0 0 0 0 -5.4283 -2.5009 2.5843 H 0 0 0 0 0 0 -5.7235 -3.7993 3.7287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 M END $$$$ Flunisolide 3D Schrodinger Suite 2020-1. 62 66 0 0 1 0 999 V2000 0.1047 2.2427 -2.1724 C 0 0 0 0 0 0 -0.8880 1.5340 -1.2506 C 0 0 0 0 0 0 -2.1668 2.3341 -1.0423 C 0 0 0 0 0 0 -1.2003 0.2927 -1.7925 O 0 0 0 0 0 0 -0.3440 -0.6917 -1.2463 C 0 0 2 0 0 0 -1.0505 -1.9943 -0.8427 C 0 0 0 0 0 0 -0.6279 -2.2743 0.6159 C 0 0 2 0 0 0 -1.5415 -3.2239 1.4519 C 0 0 2 0 0 0 -1.7497 -4.5794 0.7426 C 0 0 0 0 0 0 -2.3735 -5.6419 1.6736 C 0 0 2 0 0 0 -3.1988 -6.4323 0.9863 F 0 0 0 0 0 0 -3.1655 -4.9894 2.8152 C 0 0 0 0 0 0 -3.0934 -5.4875 4.0739 C 0 0 0 0 0 0 -3.7420 -4.9173 5.2523 C 0 0 0 0 0 0 -3.6249 -5.3870 6.3822 O 0 0 0 0 0 0 -4.5523 -3.7443 4.9537 C 0 0 0 0 0 0 -4.6554 -3.1941 3.7282 C 0 0 0 0 0 0 -3.9458 -3.6835 2.4496 C 0 0 2 0 0 0 -5.0870 -4.0522 1.4658 C 0 0 0 0 0 0 -2.9551 -2.6255 1.7601 C 0 0 1 0 0 0 -2.7703 -1.2354 2.4514 C 0 0 2 0 0 0 -3.9823 -0.5427 2.6815 O 0 0 0 0 0 0 -1.8751 -0.3023 1.6019 C 0 0 0 0 0 0 -0.4591 -0.8656 1.2517 C 0 0 1 0 0 0 0.3952 -0.9105 2.5555 C 0 0 0 0 0 0 0.1869 -0.0481 0.0574 C 0 0 2 0 0 0 -0.2788 1.2945 -0.0221 O 0 0 0 0 0 0 1.7465 -0.0644 0.0603 C 0 0 0 0 0 0 2.3718 -1.0616 -0.3126 O 0 0 0 0 0 0 2.4610 1.2059 0.5602 C 0 0 0 0 0 0 3.8671 1.0356 0.5366 O 0 0 0 0 0 0 0.9953 1.6323 -2.3237 H 0 0 0 0 0 0 -0.3549 2.4303 -3.1434 H 0 0 0 0 0 0 0.4052 3.1958 -1.7360 H 0 0 0 0 0 0 -2.8579 1.7962 -0.3948 H 0 0 0 0 0 0 -1.9358 3.2954 -0.5820 H 0 0 0 0 0 0 -2.6572 2.5111 -2.0001 H 0 0 0 0 0 0 0.4238 -0.9112 -1.9920 H 0 0 0 0 0 0 -0.7502 -2.8143 -1.4961 H 0 0 0 0 0 0 -2.1302 -1.8887 -0.9420 H 0 0 0 0 0 0 0.3569 -2.7461 0.5811 H 0 0 0 0 0 0 -1.0278 -3.4101 2.3973 H 0 0 0 0 0 0 -0.7837 -4.9612 0.4086 H 0 0 0 0 0 0 -2.3133 -4.4463 -0.1825 H 0 0 0 0 0 0 -1.5818 -6.2711 2.0850 H 0 0 0 0 0 0 -2.4981 -6.3777 4.2199 H 0 0 0 0 0 0 -5.1286 -3.2961 5.7503 H 0 0 0 0 0 0 -5.3350 -2.3593 3.6517 H 0 0 0 0 0 0 -5.7392 -4.8280 1.8709 H 0 0 0 0 0 0 -5.7125 -3.1868 1.2407 H 0 0 0 0 0 0 -4.7070 -4.4170 0.5116 H 0 0 0 0 0 0 -3.3820 -2.3882 0.7849 H 0 0 0 0 0 0 -2.3147 -1.3771 3.4313 H 0 0 0 0 0 0 -4.5170 -1.0595 3.2882 H 0 0 0 0 0 0 -1.7775 0.6770 2.0751 H 0 0 0 0 0 0 -2.4229 -0.1179 0.6782 H 0 0 0 0 0 0 0.5902 0.0944 2.9314 H 0 0 0 0 0 0 -0.0929 -1.4615 3.3581 H 0 0 0 0 0 0 1.3584 -1.3984 2.4035 H 0 0 0 0 0 0 2.1434 1.4299 1.5786 H 0 0 0 0 0 0 2.1978 2.0506 -0.0761 H 0 0 0 0 0 0 4.2798 1.8475 0.8399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 45 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 M END $$$$ Flunixin Meglumin 3D Schrodinger Suite 2020-1. 32 33 0 0 1 0 999 V2000 0.2271 -2.2036 -0.5061 C 0 0 0 0 0 0 -0.7276 -1.0753 -0.0911 C 0 0 0 0 0 0 -2.1255 -1.2973 -0.0552 C 0 0 0 0 0 0 -2.9712 -0.2549 0.3470 C 0 0 0 0 0 0 -2.4586 0.9872 0.6986 C 0 0 0 0 0 0 -1.0885 1.2088 0.6562 C 0 0 0 0 0 0 -0.2097 0.1873 0.2766 C 0 0 0 0 0 0 1.1762 0.4317 0.2033 N 0 0 0 0 0 0 2.0465 1.2720 0.9278 C 0 0 0 0 0 0 3.3920 1.4670 0.5191 C 0 0 0 0 0 0 4.1905 2.3155 1.3066 C 0 0 0 0 0 0 3.6675 2.9333 2.4402 C 0 0 0 0 0 0 2.3415 2.6855 2.7744 C 0 0 0 0 0 0 1.5444 1.8729 2.0426 N 0 0 0 0 0 0 4.0063 0.7849 -0.6897 C 0 0 0 0 0 0 3.5787 -0.2717 -1.1529 O 0 0 0 0 0 0 5.0719 1.4445 -1.2330 O 0 0 0 0 0 0 -2.7525 -2.6398 -0.4657 C 0 0 0 0 0 0 -4.0819 -2.5747 -0.5680 F 0 0 0 0 0 0 -2.2866 -3.0368 -1.6508 F 0 0 0 0 0 0 -2.4639 -3.5673 0.4474 F 0 0 0 0 0 0 -0.1265 -3.1797 -0.1788 H 0 0 0 0 0 0 0.3448 -2.2242 -1.5896 H 0 0 0 0 0 0 1.2129 -2.1053 -0.0517 H 0 0 0 0 0 0 -4.0417 -0.3934 0.3863 H 0 0 0 0 0 0 -3.1256 1.7833 0.9950 H 0 0 0 0 0 0 -0.7237 2.1935 0.9062 H 0 0 0 0 0 0 1.6401 -0.0854 -0.5302 H 0 0 0 0 0 0 5.2259 2.4991 1.0568 H 0 0 0 0 0 0 4.2793 3.5839 3.0476 H 0 0 0 0 0 0 1.8970 3.1402 3.6477 H 0 0 0 0 0 0 5.4291 0.9890 -1.9986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END $$$$ Fluorescein 3D Schrodinger Suite 2020-1. 37 41 0 0 1 0 999 V2000 -6.2880 -2.8370 -2.4810 C 0 0 0 0 0 0 -5.5718 -1.8386 -3.1482 C 0 0 0 0 0 0 -4.9047 -0.8482 -2.4230 C 0 0 0 0 0 0 -4.9607 -0.8662 -1.0272 C 0 0 0 0 0 0 -5.6707 -1.8568 -0.3705 C 0 0 0 0 0 0 -6.3409 -2.8510 -1.0848 C 0 0 0 0 0 0 -5.5527 -1.6233 1.0835 C 0 0 0 0 0 0 -6.0228 -2.2578 2.0254 O 0 0 0 0 0 0 -4.7850 -0.5129 1.2544 O 0 0 0 0 0 0 -4.3588 0.0450 0.0135 C 0 0 0 0 0 0 -2.8227 0.0045 0.0109 C 0 0 0 0 0 0 -2.0914 1.2050 0.0028 C 0 0 0 0 0 0 -0.6961 1.2054 -0.0091 C 0 0 0 0 0 0 -0.0012 -0.0018 -0.0123 C 0 0 0 0 0 0 -0.7032 -1.2054 -0.0059 C 0 0 0 0 0 0 -2.0977 -1.1977 0.0050 C 0 0 0 0 0 0 1.3680 -0.0053 -0.0217 O 0 0 0 0 0 0 -2.6875 2.4463 0.0017 O 0 0 0 0 0 0 -4.0572 2.5729 -0.0583 C 0 0 0 0 0 0 -4.9291 1.4701 -0.0541 C 0 0 0 0 0 0 -6.3068 1.7308 -0.1250 C 0 0 0 0 0 0 -6.7968 3.0345 -0.1944 C 0 0 0 0 0 0 -5.9121 4.1109 -0.1958 C 0 0 0 0 0 0 -4.5400 3.8801 -0.1287 C 0 0 0 0 0 0 -6.3897 5.3925 -0.2630 O 0 0 0 0 0 0 -6.8017 -3.6004 -3.0467 H 0 0 0 0 0 0 -5.5337 -1.8327 -4.2275 H 0 0 0 0 0 0 -4.3539 -0.0804 -2.9463 H 0 0 0 0 0 0 -6.8971 -3.6267 -0.5787 H 0 0 0 0 0 0 -0.1560 2.1412 -0.0152 H 0 0 0 0 0 0 -0.1742 -2.1474 -0.0095 H 0 0 0 0 0 0 -2.6232 -2.1416 0.0096 H 0 0 0 0 0 0 1.7382 -0.8908 -0.0154 H 0 0 0 0 0 0 -7.0092 0.9101 -0.1255 H 0 0 0 0 0 0 -7.8627 3.2023 -0.2472 H 0 0 0 0 0 0 -3.8501 4.7117 -0.1305 H 0 0 0 0 0 0 -7.3480 5.4315 -0.2983 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END $$$$ Foretinib (GSK1363089) 3D Schrodinger Suite 2020-1. 80 85 0 0 1 0 999 V2000 0.9826 4.6941 -0.3124 C 0 0 0 0 0 0 -0.4368 4.5919 -0.2786 O 0 0 0 0 0 0 -1.0305 3.3514 -0.1181 C 0 0 0 0 0 0 -0.3021 2.1594 0.0161 C 0 0 0 0 0 0 -0.9587 0.9166 0.1880 C 0 0 0 0 0 0 -0.2612 -0.3154 0.3493 C 0 0 0 0 0 0 -1.0037 -1.4904 0.5093 C 0 0 0 0 0 0 -2.3926 -1.4215 0.5170 C 0 0 0 0 0 0 -3.0844 -0.2664 0.3739 N 0 0 0 0 0 0 -2.3845 0.8909 0.2122 C 0 0 0 0 0 0 -3.1015 2.0996 0.0689 C 0 0 0 0 0 0 -2.4303 3.3216 -0.0882 C 0 0 0 0 0 0 -3.0806 4.5368 -0.2155 O 0 0 0 0 0 0 -4.5052 4.5905 -0.1806 C 0 0 0 0 0 0 -4.9627 6.0564 -0.2332 C 0 0 0 0 0 0 -4.4705 6.8064 -1.4900 C 0 0 0 0 0 0 -5.1320 8.0999 -1.6883 N 0 0 0 0 0 0 -4.8504 9.0625 -0.6117 C 0 0 0 0 0 0 -5.4773 10.4430 -0.9036 C 0 0 0 0 0 0 -5.0564 10.9145 -2.1786 O 0 0 0 0 0 0 -5.4336 10.0343 -3.2311 C 0 0 0 0 0 0 -4.7983 8.6451 -3.0107 C 0 0 0 0 0 0 1.1161 -0.3348 0.3165 O 0 0 0 0 0 0 1.7862 -0.9242 1.3615 C 0 0 0 0 0 0 2.0085 -0.2195 2.5491 C 0 0 0 0 0 0 2.7009 -0.8206 3.6002 C 0 0 0 0 0 0 3.1734 -2.1308 3.4817 C 0 0 0 0 0 0 2.9708 -2.8265 2.2783 C 0 0 0 0 0 0 2.2820 -2.2225 1.2263 C 0 0 0 0 0 0 3.8686 -2.6532 4.5857 N 0 0 0 0 0 0 4.0150 -3.9461 4.9488 C 0 0 0 0 0 0 3.5551 -4.9052 4.3276 O 0 0 0 0 0 0 4.8893 -4.2139 6.1945 C 0 0 0 0 0 0 4.0831 -4.6864 7.4008 C 0 0 0 0 0 0 4.6623 -3.2918 7.3919 C 0 0 0 0 0 0 6.3038 -4.8501 6.0790 C 0 0 0 0 0 0 6.9551 -5.0784 7.1004 O 0 0 0 0 0 0 6.7436 -5.1190 4.8277 N 0 0 0 0 0 0 7.9646 -5.6658 4.3875 C 0 0 0 0 0 0 8.0430 -5.9379 3.0186 C 0 0 0 0 0 0 9.2065 -6.4734 2.4730 C 0 0 0 0 0 0 10.2979 -6.7366 3.2962 C 0 0 0 0 0 0 10.2350 -6.4662 4.6605 C 0 0 0 0 0 0 9.0732 -5.9298 5.2100 C 0 0 0 0 0 0 11.4280 -7.2563 2.7661 F 0 0 0 0 0 0 1.5550 1.0481 2.6858 F 0 0 0 0 0 0 1.2649 5.7395 -0.4357 H 0 0 0 0 0 0 1.4319 4.3389 0.6162 H 0 0 0 0 0 0 1.4033 4.1377 -1.1512 H 0 0 0 0 0 0 0.7773 2.1629 -0.0000 H 0 0 0 0 0 0 -0.5118 -2.4451 0.6216 H 0 0 0 0 0 0 -2.9825 -2.3181 0.6387 H 0 0 0 0 0 0 -4.1802 2.0517 0.0901 H 0 0 0 0 0 0 -4.8788 4.1381 0.7399 H 0 0 0 0 0 0 -4.9283 4.0354 -1.0197 H 0 0 0 0 0 0 -4.5406 6.5373 0.6503 H 0 0 0 0 0 0 -6.0464 6.1318 -0.1320 H 0 0 0 0 0 0 -4.6219 6.1660 -2.3609 H 0 0 0 0 0 0 -3.3909 6.9563 -1.4258 H 0 0 0 0 0 0 -3.7710 9.1675 -0.4891 H 0 0 0 0 0 0 -5.2262 8.6828 0.3383 H 0 0 0 0 0 0 -5.1652 11.1614 -0.1454 H 0 0 0 0 0 0 -6.5670 10.3957 -0.8551 H 0 0 0 0 0 0 -5.0905 10.4544 -4.1766 H 0 0 0 0 0 0 -6.5208 9.9621 -3.2991 H 0 0 0 0 0 0 -5.1349 7.9536 -3.7844 H 0 0 0 0 0 0 -3.7141 8.7134 -3.1182 H 0 0 0 0 0 0 2.8618 -0.2618 4.5114 H 0 0 0 0 0 0 3.3520 -3.8257 2.1323 H 0 0 0 0 0 0 2.1314 -2.7637 0.3036 H 0 0 0 0 0 0 4.2372 -1.9618 5.2220 H 0 0 0 0 0 0 4.5049 -5.4268 8.0825 H 0 0 0 0 0 0 3.0014 -4.8037 7.3136 H 0 0 0 0 0 0 3.9768 -2.4470 7.3107 H 0 0 0 0 0 0 5.4942 -3.0621 8.0593 H 0 0 0 0 0 0 6.0896 -4.9251 4.0834 H 0 0 0 0 0 0 7.2024 -5.7377 2.3689 H 0 0 0 0 0 0 9.2622 -6.6831 1.4149 H 0 0 0 0 0 0 11.0873 -6.6694 5.2920 H 0 0 0 0 0 0 9.0717 -5.7261 6.2682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 50 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 52 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 58 1 0 0 0 16 59 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 60 1 0 0 0 18 61 1 0 0 0 19 20 1 0 0 0 19 62 1 0 0 0 19 63 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 64 1 0 0 0 21 65 1 0 0 0 22 66 1 0 0 0 22 67 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 68 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 28 69 1 0 0 0 29 70 1 0 0 0 30 31 1 0 0 0 30 71 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 35 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 72 1 0 0 0 34 73 1 0 0 0 35 74 1 0 0 0 35 75 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 76 1 0 0 0 39 44 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 40 77 1 0 0 0 41 42 2 0 0 0 41 78 1 0 0 0 42 43 1 0 0 0 42 45 1 0 0 0 43 44 2 0 0 0 43 79 1 0 0 0 44 80 1 0 0 0 M END $$$$ Fosaprepitant dimeglumine salt 3D Schrodinger Suite 2020-1. 63 66 0 0 1 0 999 V2000 -1.7094 1.3797 0.6010 C 0 0 0 0 0 0 -0.3001 1.4575 -0.0042 C 0 0 2 0 0 0 -0.3221 2.1025 -1.3904 C 0 0 0 0 0 0 -0.0286 3.4608 -1.5350 C 0 0 0 0 0 0 -0.0131 4.0596 -2.7996 C 0 0 0 0 0 0 -0.2979 3.2782 -3.9266 C 0 0 0 0 0 0 -0.5971 1.9165 -3.8007 C 0 0 0 0 0 0 -0.6106 1.3395 -2.5269 C 0 0 0 0 0 0 -0.8997 1.0719 -5.0373 C 0 0 0 0 0 0 -1.6765 0.0276 -4.7428 F 0 0 0 0 0 0 -1.5160 1.7921 -5.9763 F 0 0 0 0 0 0 0.2475 0.6145 -5.5383 F 0 0 0 0 0 0 0.3194 5.5446 -2.9376 C 0 0 0 0 0 0 0.7316 5.8516 -4.1690 F 0 0 0 0 0 0 -0.7727 6.2600 -2.6697 F 0 0 0 0 0 0 1.2806 5.8984 -2.0825 F 0 0 0 0 0 0 0.2076 0.1241 -0.0830 O 0 0 0 0 0 0 1.5988 -0.0314 -0.0511 C 0 0 1 0 0 0 1.8963 -1.5395 -0.1793 C 0 0 2 0 0 0 3.3536 -1.7575 -0.1068 N 0 0 2 0 0 0 4.0918 -0.9766 -1.0997 C 0 0 0 0 0 0 3.6587 0.5054 -1.0677 C 0 0 0 0 0 0 2.2387 0.6759 -1.0850 O 0 0 0 0 0 0 3.7699 -3.1671 -0.0728 C 0 0 0 0 0 0 3.5505 -3.8440 1.2749 C 0 0 0 0 0 0 3.6345 -3.3313 2.4400 N 0 0 0 0 0 0 3.2669 -4.2928 3.3724 C 0 0 0 0 0 0 3.2610 -4.1629 4.5961 O 0 0 0 0 0 0 2.9240 -5.3913 2.6889 N 0 0 0 0 0 0 3.1896 -5.1917 1.3817 N 0 0 0 0 0 0 2.5720 -6.9854 3.2830 P 0 0 0 0 0 0 2.1928 -7.9105 2.1796 O 0 0 0 0 0 0 3.9115 -7.3610 4.1225 O 0 0 0 0 0 0 1.4405 -6.7052 4.4152 O 0 0 0 0 0 0 1.1517 -2.2437 -1.3316 C 0 0 0 0 0 0 1.2447 -1.7920 -2.6547 C 0 0 0 0 0 0 0.5470 -2.4415 -3.6688 C 0 0 0 0 0 0 -0.2440 -3.5465 -3.3657 C 0 0 0 0 0 0 -0.3420 -4.0072 -2.0553 C 0 0 0 0 0 0 0.3534 -3.3557 -1.0404 C 0 0 0 0 0 0 -0.9224 -4.1767 -4.3509 F 0 0 0 0 0 0 -2.1520 2.3714 0.7008 H 0 0 0 0 0 0 -2.3767 0.7780 -0.0173 H 0 0 0 0 0 0 -1.6841 0.9305 1.5942 H 0 0 0 0 0 0 0.3266 2.0479 0.6687 H 0 0 0 0 0 0 0.1936 4.0534 -0.6588 H 0 0 0 0 0 0 -0.2846 3.7291 -4.9087 H 0 0 0 0 0 0 -0.8362 0.2884 -2.4163 H 0 0 0 0 0 0 1.9788 0.3881 0.8847 H 0 0 0 0 0 0 1.4855 -1.9725 0.7345 H 0 0 0 0 0 0 3.9571 -1.4029 -2.0945 H 0 0 0 0 0 0 5.1598 -1.0482 -0.8899 H 0 0 0 0 0 0 4.0651 1.0159 -1.9408 H 0 0 0 0 0 0 4.0825 1.0267 -0.2076 H 0 0 0 0 0 0 4.8349 -3.2308 -0.3012 H 0 0 0 0 0 0 3.2765 -3.7286 -0.8670 H 0 0 0 0 0 0 2.4552 -5.6405 0.8528 H 0 0 0 0 0 0 3.8876 -7.1740 5.0805 H 0 0 0 0 0 0 1.7633 -6.5930 5.3298 H 0 0 0 0 0 0 1.8468 -0.9343 -2.9104 H 0 0 0 0 0 0 0.6171 -2.0868 -4.6865 H 0 0 0 0 0 0 -0.9571 -4.8650 -1.8261 H 0 0 0 0 0 0 0.2695 -3.7187 -0.0262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 45 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 40 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 41 1 0 0 0 39 40 2 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M END $$$$ Fusidic Acid (sodium salt) 3D Schrodinger Suite 2020-1. 84 87 0 0 1 0 999 V2000 0.1595 9.9737 0.1290 O 0 0 0 0 0 0 0.8721 9.6760 1.3185 C 0 0 2 0 0 0 2.1033 8.7975 0.9842 C 0 0 0 0 0 0 1.7078 7.3363 0.6596 C 0 0 0 0 0 0 0.8748 6.6485 1.7895 C 0 0 1 0 0 0 1.7424 6.6033 3.0957 C 0 0 0 0 0 0 -0.4088 7.5448 1.9552 C 0 0 1 0 0 0 -1.4521 6.7985 2.8069 C 0 0 0 0 0 0 -2.0373 5.5896 2.0436 C 0 0 0 0 0 0 -1.0505 4.8010 1.0941 C 0 0 1 0 0 0 -1.3458 5.3522 -0.3466 C 0 0 0 0 0 0 0.4678 5.1350 1.4507 C 0 0 1 0 0 0 1.5021 4.2865 0.6344 C 0 0 2 0 0 0 1.5920 4.6450 -0.7331 O 0 0 0 0 0 0 1.2144 2.7729 0.7912 C 0 0 0 0 0 0 -0.2342 2.4409 0.3500 C 0 0 2 0 0 0 -1.2717 3.2119 1.2153 C 0 0 1 0 0 0 -1.2611 2.6917 2.7030 C 0 0 0 0 0 0 -2.5606 2.6961 0.5643 C 0 0 0 0 0 0 -2.3040 1.2214 0.1894 C 0 0 2 0 0 0 -3.0091 0.3691 1.0972 O 0 0 0 0 0 0 -4.3214 0.0853 0.9376 C 0 0 0 0 0 0 -4.8378 -0.8665 2.0084 C 0 0 0 0 0 0 -5.0610 0.5195 0.0532 O 0 0 0 0 0 0 -0.7738 0.9940 0.2554 C 0 0 0 0 0 0 -0.1120 -0.2006 0.2376 C 0 0 0 0 0 0 -0.9224 -1.5151 0.0947 C 0 0 0 0 0 0 -1.4618 -1.6768 -1.0227 O 0 5 0 0 0 0 -0.9472 -2.2280 1.1224 O 0 0 0 0 0 0 1.4163 -0.3295 0.3276 C 0 0 0 0 0 0 2.0605 -1.7345 0.2991 C 0 0 0 0 0 0 3.5785 -1.6954 0.3806 C 0 0 0 0 0 0 4.4586 -1.7916 -0.6391 C 0 0 0 0 0 0 4.0693 -1.9163 -2.1056 C 0 0 0 0 0 0 5.9577 -1.7620 -0.3933 C 0 0 0 0 0 0 -0.0488 9.0091 2.3887 C 0 0 2 0 0 0 -1.2772 9.8876 2.7186 C 0 0 0 0 0 0 0.7272 10.4925 -0.4455 H 0 0 0 0 0 0 1.2366 10.6273 1.7086 H 0 0 0 0 0 0 2.8257 8.8397 1.7985 H 0 0 0 0 0 0 2.6320 9.2177 0.1271 H 0 0 0 0 0 0 2.6311 6.7836 0.4857 H 0 0 0 0 0 0 1.1687 7.3064 -0.2878 H 0 0 0 0 0 0 1.1826 6.2127 3.9455 H 0 0 0 0 0 0 2.6079 5.9528 2.9649 H 0 0 0 0 0 0 2.1391 7.5638 3.4132 H 0 0 0 0 0 0 -0.8804 7.6812 0.9851 H 0 0 0 0 0 0 -2.3015 7.4510 3.0045 H 0 0 0 0 0 0 -1.0660 6.5609 3.7989 H 0 0 0 0 0 0 -3.0085 5.7841 1.5861 H 0 0 0 0 0 0 -2.3046 4.9630 2.8881 H 0 0 0 0 0 0 -0.9988 4.6959 -1.1394 H 0 0 0 0 0 0 -2.4121 5.4851 -0.5313 H 0 0 0 0 0 0 -0.8773 6.3075 -0.5608 H 0 0 0 0 0 0 0.5512 4.6705 2.4281 H 0 0 0 0 0 0 2.4973 4.4662 1.0425 H 0 0 0 0 0 0 1.8284 5.5736 -0.7884 H 0 0 0 0 0 0 1.3788 2.4861 1.8305 H 0 0 0 0 0 0 1.9478 2.2460 0.1864 H 0 0 0 0 0 0 -0.2896 2.7819 -0.6832 H 0 0 0 0 0 0 -1.0838 1.6184 2.7693 H 0 0 0 0 0 0 -0.5020 3.1469 3.3331 H 0 0 0 0 0 0 -2.2173 2.8492 3.2020 H 0 0 0 0 0 0 -2.7915 3.2329 -0.3541 H 0 0 0 0 0 0 -3.4392 2.8562 1.1917 H 0 0 0 0 0 0 -2.6722 1.0146 -0.8178 H 0 0 0 0 0 0 -4.2329 -1.7732 2.0310 H 0 0 0 0 0 0 -4.7912 -0.3923 2.9887 H 0 0 0 0 0 0 -5.8720 -1.1469 1.8084 H 0 0 0 0 0 0 1.7408 0.1694 1.2407 H 0 0 0 0 0 0 1.8282 0.2251 -0.5155 H 0 0 0 0 0 0 1.7445 -2.2772 -0.5912 H 0 0 0 0 0 0 1.7108 -2.3302 1.1427 H 0 0 0 0 0 0 3.9638 -1.5879 1.3847 H 0 0 0 0 0 0 4.3383 -2.9036 -2.4818 H 0 0 0 0 0 0 3.0045 -1.7726 -2.2811 H 0 0 0 0 0 0 4.5936 -1.1677 -2.7008 H 0 0 0 0 0 0 6.4109 -0.9139 -0.9075 H 0 0 0 0 0 0 6.1957 -1.6712 0.6675 H 0 0 0 0 0 0 6.4205 -2.6788 -0.7595 H 0 0 0 0 0 0 0.5211 8.9601 3.3149 H 0 0 0 0 0 0 -1.9968 9.8973 1.8991 H 0 0 0 0 0 0 -1.7928 9.5413 3.6142 H 0 0 0 0 0 0 -0.9810 10.9195 2.9099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 36 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 9 51 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 52 1 0 0 0 11 53 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 56 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 58 1 0 0 0 15 59 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 16 60 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 61 1 0 0 0 18 62 1 0 0 0 18 63 1 0 0 0 19 20 1 0 0 0 19 64 1 0 0 0 19 65 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 66 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 67 1 0 0 0 23 68 1 0 0 0 23 69 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 30 31 1 0 0 0 30 70 1 0 0 0 30 71 1 0 0 0 31 32 1 0 0 0 31 72 1 0 0 0 31 73 1 0 0 0 32 33 2 0 0 0 32 74 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 75 1 0 0 0 34 76 1 0 0 0 34 77 1 0 0 0 35 78 1 0 0 0 35 79 1 0 0 0 35 80 1 0 0 0 36 37 1 0 0 0 36 81 1 0 0 0 37 82 1 0 0 0 37 83 1 0 0 0 37 84 1 0 0 0 M CHG 1 28 -1 M END $$$$ Germacrone 3D Schrodinger Suite 2020-1. 38 38 0 0 1 0 999 V2000 -2.0461 -1.5448 -1.9829 O 0 0 0 0 0 0 -0.8629 -1.4881 -1.6481 C 0 0 0 0 0 0 -0.5350 -1.2740 -0.1480 C 0 0 0 0 0 0 0.0903 0.0983 0.0995 C 0 0 0 0 0 0 1.6149 0.1214 0.1095 C 0 0 0 0 0 0 -0.6740 1.2116 0.0307 C 0 0 0 0 0 0 -0.1948 2.6522 -0.1480 C 0 0 0 0 0 0 0.2188 3.0229 -1.6083 C 0 0 0 0 0 0 -0.2562 2.0240 -2.6654 C 0 0 0 0 0 0 -1.7056 2.1984 -3.1015 C 0 0 0 0 0 0 0.5418 0.9839 -2.9953 C 0 0 0 0 0 0 0.1555 -0.3320 -3.6541 C 0 0 0 0 0 0 0.2206 -1.5072 -2.6561 C 0 0 0 0 0 0 1.1796 -2.4773 -2.6556 C 0 0 0 0 0 0 2.3705 -2.4773 -3.6085 C 0 0 0 0 0 0 1.2088 -3.6881 -1.7205 C 0 0 0 0 0 0 0.1262 -2.0618 0.2108 H 0 0 0 0 0 0 -1.4772 -1.3357 0.3986 H 0 0 0 0 0 0 2.0279 -0.5133 -0.6739 H 0 0 0 0 0 0 2.0245 1.1211 -0.0301 H 0 0 0 0 0 0 1.9785 -0.2497 1.0676 H 0 0 0 0 0 0 -1.7430 1.0856 -0.0705 H 0 0 0 0 0 0 0.6221 2.8639 0.5426 H 0 0 0 0 0 0 -1.0127 3.2989 0.1719 H 0 0 0 0 0 0 1.3085 3.0731 -1.6486 H 0 0 0 0 0 0 -0.1152 4.0290 -1.8654 H 0 0 0 0 0 0 -2.3651 2.2353 -2.2342 H 0 0 0 0 0 0 -1.8128 3.1344 -3.6497 H 0 0 0 0 0 0 -2.0666 1.4055 -3.7518 H 0 0 0 0 0 0 1.5394 0.9676 -2.5808 H 0 0 0 0 0 0 0.7718 -0.4755 -4.5389 H 0 0 0 0 0 0 -0.8540 -0.2924 -4.0590 H 0 0 0 0 0 0 3.2837 -2.7427 -3.0744 H 0 0 0 0 0 0 2.2160 -3.2117 -4.3995 H 0 0 0 0 0 0 2.5587 -1.5134 -4.0765 H 0 0 0 0 0 0 1.3974 -4.5996 -2.2889 H 0 0 0 0 0 0 2.0068 -3.5737 -0.9864 H 0 0 0 0 0 0 0.2783 -3.8478 -1.1776 H 0 0 0 0 0 0 1 2 2 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 19 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 M END $$$$ Gestodene 3D Schrodinger Suite 2020-1. 49 52 0 0 1 0 999 V2000 -0.7902 1.3414 0.0434 C 0 0 0 0 0 0 -0.0225 0.0093 -0.0470 C 0 0 0 0 0 0 1.5422 0.0965 -0.0005 C 0 0 2 0 0 0 2.0773 0.8939 -1.2521 C 0 0 0 0 0 0 1.9973 0.1259 -2.5793 C 0 0 0 0 0 0 2.8092 -1.1893 -2.5158 C 0 0 1 0 0 0 2.1598 -2.0629 -1.4010 C 0 0 2 0 0 0 2.1409 -1.3481 -0.0109 C 0 0 1 0 0 0 3.4655 -1.1614 0.7101 C 0 0 0 0 0 0 3.4598 -0.0287 1.4330 C 0 0 0 0 0 0 2.1092 0.6647 1.3586 C 0 0 1 0 0 0 2.2986 2.1343 1.4250 C 0 0 0 0 0 0 2.4423 3.3469 1.4710 C 0 0 0 0 0 0 1.3295 0.3287 2.4942 O 0 0 0 0 0 0 2.8292 -3.4562 -1.3229 C 0 0 0 0 0 0 2.7678 -4.1988 -2.6674 C 0 0 0 0 0 0 3.4777 -3.3317 -3.6968 C 0 0 0 0 0 0 4.6120 -3.7228 -4.3208 C 0 0 0 0 0 0 5.3696 -2.8878 -5.2400 C 0 0 0 0 0 0 6.3147 -3.3292 -5.8903 O 0 0 0 0 0 0 5.0081 -1.3990 -5.2298 C 0 0 0 0 0 0 3.4880 -1.1920 -5.0826 C 0 0 0 0 0 0 2.8245 -1.9453 -3.8885 C 0 0 2 0 0 0 -1.8654 1.1629 0.0225 H 0 0 0 0 0 0 -0.5707 1.8722 0.9692 H 0 0 0 0 0 0 -0.5611 2.0048 -0.7895 H 0 0 0 0 0 0 -0.3354 -0.4959 -0.9607 H 0 0 0 0 0 0 -0.3798 -0.6364 0.7564 H 0 0 0 0 0 0 3.1371 1.1130 -1.1093 H 0 0 0 0 0 0 1.6069 1.8726 -1.3416 H 0 0 0 0 0 0 2.3668 0.7759 -3.3695 H 0 0 0 0 0 0 0.9625 -0.0729 -2.8616 H 0 0 0 0 0 0 3.8389 -0.9608 -2.2323 H 0 0 0 0 0 0 1.1227 -2.2366 -1.6962 H 0 0 0 0 0 0 1.5474 -1.9973 0.6372 H 0 0 0 0 0 0 4.2655 -1.8850 0.6740 H 0 0 0 0 0 0 4.2589 0.3107 2.0768 H 0 0 0 0 0 0 2.5633 4.4062 1.5077 H 0 0 0 0 0 0 1.8178 0.5825 3.2804 H 0 0 0 0 0 0 2.3437 -4.0545 -0.5507 H 0 0 0 0 0 0 3.8656 -3.3649 -0.9953 H 0 0 0 0 0 0 1.7368 -4.4008 -2.9614 H 0 0 0 0 0 0 3.2528 -5.1713 -2.5699 H 0 0 0 0 0 0 4.9864 -4.7139 -4.1074 H 0 0 0 0 0 0 5.4068 -0.9162 -6.1225 H 0 0 0 0 0 0 5.5166 -0.9575 -4.3723 H 0 0 0 0 0 0 3.0062 -1.5237 -6.0044 H 0 0 0 0 0 0 3.2809 -0.1252 -5.0535 H 0 0 0 0 0 0 1.7862 -2.1238 -4.1758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 M END $$$$ Glycine 3D Schrodinger Suite 2020-1. 10 9 0 0 1 0 999 V2000 0.0386 0.0439 -0.1027 C 0 0 0 0 0 0 1.5619 0.0587 0.0403 C 0 0 0 0 0 0 2.3254 -0.2424 -0.8751 O 0 0 0 0 0 0 1.9534 0.4343 1.2932 O 0 0 0 0 0 0 -0.4161 1.4099 -0.2955 N 0 0 0 0 0 0 -0.4255 -0.3895 0.7839 H 0 0 0 0 0 0 -0.2506 -0.5630 -0.9614 H 0 0 0 0 0 0 2.9082 0.4462 1.3875 H 0 0 0 0 0 0 -0.9136 1.4936 -1.1708 H 0 0 0 0 0 0 -1.0550 1.6743 0.4408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 M END $$$$ Griseofulvin 3D Schrodinger Suite 2020-1. 41 43 0 0 1 0 999 V2000 1.6895 -4.2364 2.3654 Cl 0 0 0 0 0 0 1.2374 -4.3622 0.6997 C 0 0 0 0 0 0 0.4756 -3.3571 0.1084 C 0 0 0 0 0 0 0.0308 -2.2413 0.7678 O 0 0 0 0 0 0 -0.6866 -1.4405 -0.1725 C 0 0 2 0 0 0 0.0379 -0.0975 -0.3586 C 0 0 0 0 0 0 1.3906 -0.2632 -0.4732 O 0 0 0 0 0 0 2.2271 0.8752 -0.6596 C 0 0 0 0 0 0 -0.6053 1.0970 -0.4163 C 0 0 0 0 0 0 -2.1294 -1.2309 0.4060 C 0 0 2 0 0 0 -3.0597 -2.4600 0.4904 C 0 0 0 0 0 0 -2.8798 -0.0455 -0.2550 C 0 0 0 0 0 0 -2.0491 1.2466 -0.2954 C 0 0 0 0 0 0 -2.5775 2.3565 -0.3093 O 0 0 0 0 0 0 0.0932 -3.4199 -1.2185 C 0 0 0 0 0 0 0.4636 -4.5097 -2.0099 C 0 0 0 0 0 0 0.0383 -4.4951 -3.3252 O 0 0 0 0 0 0 0.3924 -5.5764 -4.1794 C 0 0 0 0 0 0 1.2342 -5.5310 -1.4232 C 0 0 0 0 0 0 -0.6858 -2.2123 -1.5044 C 0 0 0 0 0 0 -1.2321 -1.8901 -2.5595 O 0 0 0 0 0 0 1.6283 -5.4675 -0.0703 C 0 0 0 0 0 0 2.3869 -6.4399 0.5567 O 0 0 0 0 0 0 2.8143 -7.5804 -0.1799 C 0 0 0 0 0 0 3.2647 0.5482 -0.7266 H 0 0 0 0 0 0 1.9890 1.4024 -1.5848 H 0 0 0 0 0 0 2.1557 1.5685 0.1799 H 0 0 0 0 0 0 -0.0311 2.0004 -0.5522 H 0 0 0 0 0 0 -1.9833 -0.9339 1.4476 H 0 0 0 0 0 0 -3.3472 -2.8170 -0.4992 H 0 0 0 0 0 0 -2.5730 -3.2851 1.0115 H 0 0 0 0 0 0 -3.9760 -2.2278 1.0346 H 0 0 0 0 0 0 -3.8374 0.1597 0.2248 H 0 0 0 0 0 0 -3.1012 -0.3066 -1.2902 H 0 0 0 0 0 0 -0.0210 -5.4001 -5.1723 H 0 0 0 0 0 0 1.4748 -5.6660 -4.2837 H 0 0 0 0 0 0 -0.0129 -6.5222 -3.8166 H 0 0 0 0 0 0 1.5278 -6.3775 -2.0227 H 0 0 0 0 0 0 3.3990 -8.2300 0.4712 H 0 0 0 0 0 0 1.9661 -8.1597 -0.5478 H 0 0 0 0 0 0 3.4497 -7.2988 -1.0210 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 22 2 0 0 0 3 4 1 0 0 0 3 15 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 22 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END $$$$ Halobetasol Propionate 3D Schrodinger Suite 2020-1. 64 67 0 0 1 0 999 V2000 -3.0987 1.8051 -0.7689 C 0 0 0 0 0 0 -2.0865 0.6728 -0.5205 C 0 0 0 0 0 0 -0.6341 1.1407 -0.3736 C 0 0 0 0 0 0 -0.3093 2.3284 -0.4340 O 0 0 0 0 0 0 0.2170 0.0850 -0.1627 O 0 0 0 0 0 0 1.6650 0.1562 -0.0014 C 0 0 2 0 0 0 2.3010 0.7485 -1.3388 C 0 0 2 0 0 0 2.6825 -0.4792 -2.2003 C 0 0 0 0 0 0 2.1126 -1.6947 -1.4614 C 0 0 2 0 0 0 2.2165 -1.3312 0.0397 C 0 0 2 0 0 0 1.3539 -2.3830 0.7989 C 0 0 0 0 0 0 1.7935 -3.8533 0.5420 C 0 0 2 0 0 0 1.9090 -4.2254 -0.9893 C 0 0 1 0 0 0 2.6770 -3.1044 -1.7869 C 0 0 1 0 0 0 2.6833 -3.4040 -3.3010 C 0 0 0 0 0 0 3.3330 -4.7607 -3.6060 C 0 0 1 0 0 0 2.5537 -5.8527 -2.8580 C 0 0 0 0 0 0 1.9236 -6.8708 -3.4993 C 0 0 0 0 0 0 1.1321 -7.9199 -2.8602 C 0 0 0 0 0 0 0.5719 -8.8182 -3.4850 O 0 0 0 0 0 0 1.0749 -7.8005 -1.4096 C 0 0 0 0 0 0 1.6740 -6.8159 -0.7123 C 0 0 0 0 0 0 2.5100 -5.6648 -1.3057 C 0 0 2 0 0 0 3.9412 -5.8545 -0.7319 C 0 0 0 0 0 0 3.2966 -4.9731 -4.9240 F 0 0 0 0 0 0 0.6507 -4.2247 -1.4528 F 0 0 0 0 0 0 0.8918 -4.6762 1.2592 O 0 0 0 0 0 0 3.6888 -1.3914 0.5796 C 0 0 0 0 0 0 3.4596 1.7700 -1.2661 C 0 0 0 0 0 0 1.9214 0.9194 1.3574 C 0 0 0 0 0 0 2.8922 1.6605 1.5084 O 0 0 0 0 0 0 0.9391 0.6979 2.5268 C 0 0 0 0 0 0 1.4401 1.5573 4.0132 Cl 0 0 0 0 0 0 -4.1075 1.4037 -0.8646 H 0 0 0 0 0 0 -3.1080 2.5224 0.0531 H 0 0 0 0 0 0 -2.8743 2.3488 -1.6877 H 0 0 0 0 0 0 -2.1343 -0.0407 -1.3438 H 0 0 0 0 0 0 -2.3645 0.1316 0.3844 H 0 0 0 0 0 0 1.5357 1.2757 -1.9075 H 0 0 0 0 0 0 3.7626 -0.5759 -2.3243 H 0 0 0 0 0 0 2.2550 -0.4000 -3.2012 H 0 0 0 0 0 0 1.0559 -1.7380 -1.7392 H 0 0 0 0 0 0 0.3048 -2.2923 0.5124 H 0 0 0 0 0 0 1.3823 -2.1824 1.8693 H 0 0 0 0 0 0 2.7546 -4.0164 1.0265 H 0 0 0 0 0 0 3.7189 -3.1264 -1.4752 H 0 0 0 0 0 0 3.2232 -2.6205 -3.8338 H 0 0 0 0 0 0 1.6676 -3.3585 -3.6985 H 0 0 0 0 0 0 4.3803 -4.7636 -3.3041 H 0 0 0 0 0 0 1.9972 -6.9111 -4.5761 H 0 0 0 0 0 0 0.5349 -8.5493 -0.8483 H 0 0 0 0 0 0 1.5736 -6.8798 0.3604 H 0 0 0 0 0 0 4.3667 -6.8120 -1.0371 H 0 0 0 0 0 0 4.6403 -5.0854 -1.0550 H 0 0 0 0 0 0 3.9461 -5.8444 0.3586 H 0 0 0 0 0 0 0.0685 -4.7237 0.7670 H 0 0 0 0 0 0 4.1435 -2.3764 0.5026 H 0 0 0 0 0 0 4.3545 -0.7101 0.0537 H 0 0 0 0 0 0 3.7371 -1.1322 1.6374 H 0 0 0 0 0 0 4.3146 1.3969 -0.7041 H 0 0 0 0 0 0 3.8175 2.0200 -2.2656 H 0 0 0 0 0 0 3.1354 2.7070 -0.8126 H 0 0 0 0 0 0 0.8693 -0.3562 2.7834 H 0 0 0 0 0 0 -0.0534 1.0683 2.2755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 45 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 49 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 M END $$$$ Hexachlorophene 3D Schrodinger Suite 2020-1. 27 28 0 0 1 0 999 V2000 -3.0869 -2.7062 -0.3980 Cl 0 0 0 0 0 0 -2.1976 -1.2314 -0.2231 C 0 0 0 0 0 0 -2.8978 -0.0320 -0.1490 C 0 0 0 0 0 0 -2.2175 1.1749 -0.0178 C 0 0 0 0 0 0 -3.1456 2.6342 0.0575 Cl 0 0 0 0 0 0 -0.8165 1.1915 0.0481 C 0 0 0 0 0 0 -0.0049 2.7209 0.1880 Cl 0 0 0 0 0 0 -0.0938 -0.0202 -0.0080 C 0 0 0 0 0 0 1.4440 -0.0396 0.0686 C 0 0 0 0 0 0 2.0282 -0.7333 1.3130 C 0 0 0 0 0 0 2.7945 -1.9142 1.2035 C 0 0 0 0 0 0 3.1307 -2.6320 -0.3422 Cl 0 0 0 0 0 0 3.3075 -2.5255 2.3569 C 0 0 0 0 0 0 4.2434 -3.9792 2.2722 Cl 0 0 0 0 0 0 3.0725 -1.9658 3.6093 C 0 0 0 0 0 0 2.3341 -0.7933 3.7300 C 0 0 0 0 0 0 2.0782 -0.1285 5.3076 Cl 0 0 0 0 0 0 1.8156 -0.1732 2.5879 C 0 0 0 0 0 0 1.0999 0.9897 2.7324 O 0 0 0 0 0 0 -0.7999 -1.2298 -0.1577 C 0 0 0 0 0 0 -0.1311 -2.4259 -0.2445 O 0 0 0 0 0 0 -3.9772 -0.0374 -0.1995 H 0 0 0 0 0 0 1.8700 0.9613 0.0371 H 0 0 0 0 0 0 1.7994 -0.4878 -0.8571 H 0 0 0 0 0 0 3.4712 -2.4418 4.4937 H 0 0 0 0 0 0 1.0227 1.2659 3.6487 H 0 0 0 0 0 0 -0.7233 -3.1755 -0.3411 H 0 0 0 0 0 0 1 2 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 M END $$$$ Icotinib 3D Schrodinger Suite 2020-1. 50 53 0 0 1 0 999 V2000 -2.2730 0.5629 2.2009 C 0 0 0 0 0 0 -3.5588 0.6657 2.7340 C 0 0 0 0 0 0 -4.1150 -0.4132 3.3815 O 0 0 0 0 0 0 -4.4854 -1.5068 2.5370 C 0 0 0 0 0 0 -5.9940 -1.7740 2.6544 C 0 0 0 0 0 0 -6.6845 -0.5826 2.3115 O 0 0 0 0 0 0 -8.1021 -0.6608 2.3646 C 0 0 0 0 0 0 -8.6424 0.7735 2.4563 C 0 0 0 0 0 0 -8.1907 1.3276 3.6888 O 0 0 0 0 0 0 -7.7712 2.6893 3.6798 C 0 0 0 0 0 0 -6.4646 2.9149 2.8926 C 0 0 0 0 0 0 -5.5478 1.8666 3.1974 O 0 0 0 0 0 0 -4.2994 1.8453 2.6043 C 0 0 0 0 0 0 -3.7582 2.9253 1.8913 C 0 0 0 0 0 0 -2.4631 2.8445 1.3284 C 0 0 0 0 0 0 -1.9768 3.9201 0.6466 N 0 0 0 0 0 0 -0.7315 3.7981 0.1283 C 0 0 0 0 0 0 0.0816 2.7213 0.2194 N 0 0 0 0 0 0 -0.3948 1.6484 0.9019 C 0 0 0 0 0 0 0.4219 0.5049 1.0052 N 0 0 0 0 0 0 1.7455 0.2329 0.6149 C 0 0 0 0 0 0 2.0954 -1.1016 0.3879 C 0 0 0 0 0 0 3.3951 -1.4412 0.0133 C 0 0 0 0 0 0 4.3634 -0.4484 -0.1280 C 0 0 0 0 0 0 4.0338 0.8881 0.1118 C 0 0 0 0 0 0 5.0465 1.9259 -0.0223 C 0 0 0 0 0 0 5.8856 2.8062 -0.1370 C 0 0 0 0 0 0 2.7293 1.2248 0.4872 C 0 0 0 0 0 0 -1.6988 1.6478 1.4885 C 0 0 0 0 0 0 -1.7168 -0.3550 2.3231 H 0 0 0 0 0 0 -3.9303 -2.3873 2.8614 H 0 0 0 0 0 0 -4.2251 -1.3532 1.4867 H 0 0 0 0 0 0 -6.2410 -2.0800 3.6724 H 0 0 0 0 0 0 -6.2842 -2.5822 1.9810 H 0 0 0 0 0 0 -8.4368 -1.2278 3.2358 H 0 0 0 0 0 0 -8.4783 -1.1660 1.4742 H 0 0 0 0 0 0 -9.7327 0.7803 2.4417 H 0 0 0 0 0 0 -8.3099 1.3433 1.5873 H 0 0 0 0 0 0 -7.6176 2.9880 4.7170 H 0 0 0 0 0 0 -8.5701 3.3249 3.2946 H 0 0 0 0 0 0 -6.0473 3.8823 3.1763 H 0 0 0 0 0 0 -6.6623 2.9431 1.8201 H 0 0 0 0 0 0 -4.3102 3.8445 1.7638 H 0 0 0 0 0 0 -0.3480 4.6490 -0.4153 H 0 0 0 0 0 0 -0.0655 -0.3017 1.3670 H 0 0 0 0 0 0 1.3587 -1.8852 0.4950 H 0 0 0 0 0 0 3.6520 -2.4749 -0.1659 H 0 0 0 0 0 0 5.3673 -0.7274 -0.4171 H 0 0 0 0 0 0 6.6148 3.5786 -0.2377 H 0 0 0 0 0 0 2.4950 2.2583 0.6958 H 0 0 0 0 0 0 1 29 1 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 28 2 0 0 0 26 27 3 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END $$$$ Indacaterol 3D Schrodinger Suite 2020-1. 57 60 0 0 1 0 999 V2000 -0.1339 2.0293 1.5670 O 0 0 0 0 0 0 -0.6345 1.4489 0.3728 C 0 0 2 0 0 0 -2.1672 1.4918 0.2597 C 0 0 0 0 0 0 -2.8090 1.4304 -0.9939 C 0 0 0 0 0 0 -2.0937 1.3085 -2.2874 C 0 0 0 0 0 0 -2.7666 1.2606 -3.4581 C 0 0 0 0 0 0 -4.2168 1.3264 -3.5518 C 0 0 0 0 0 0 -4.8324 1.4282 -2.3472 N 0 0 0 0 0 0 -4.8389 1.2958 -4.6102 O 0 0 0 0 0 0 -4.2161 1.4803 -1.0758 C 0 0 0 0 0 0 -4.9852 1.5788 0.0901 C 0 0 0 0 0 0 -6.3568 1.6279 0.0411 O 0 0 0 0 0 0 -4.3514 1.6240 1.3301 C 0 0 0 0 0 0 -2.9610 1.5798 1.4136 C 0 0 0 0 0 0 -0.1046 0.0012 0.2471 C 0 0 0 0 0 0 1.3248 -0.0095 -0.0559 N 0 0 1 0 0 0 1.8765 -1.3586 -0.1820 C 0 0 0 0 0 0 1.4875 -2.0400 -1.5078 C 0 0 0 0 0 0 2.6447 -1.7478 -2.4369 C 0 0 0 0 0 0 2.7593 -1.9664 -3.8083 C 0 0 0 0 0 0 3.9672 -1.7125 -4.4696 C 0 0 0 0 0 0 4.0213 -1.9358 -5.9796 C 0 0 0 0 0 0 3.6497 -0.6789 -6.7799 C 0 0 0 0 0 0 5.0832 -1.2677 -3.7293 C 0 0 0 0 0 0 6.4378 -0.9903 -4.3773 C 0 0 0 0 0 0 7.3426 -2.2306 -4.4212 C 0 0 0 0 0 0 4.9655 -1.0916 -2.3448 C 0 0 0 0 0 0 3.7468 -1.3104 -1.7053 C 0 0 0 0 0 0 3.4109 -1.2853 -0.2293 C 0 0 0 0 0 0 -0.3246 2.9700 1.5515 H 0 0 0 0 0 0 -0.2337 2.0653 -0.4329 H 0 0 0 0 0 0 -1.0167 1.2425 -2.3197 H 0 0 0 0 0 0 -2.2107 1.1659 -4.3796 H 0 0 0 0 0 0 -5.8398 1.4722 -2.3901 H 0 0 0 0 0 0 -6.7627 1.6833 0.9094 H 0 0 0 0 0 0 -4.9353 1.6932 2.2368 H 0 0 0 0 0 0 -2.5056 1.6115 2.3928 H 0 0 0 0 0 0 -0.6388 -0.4991 -0.5598 H 0 0 0 0 0 0 -0.3142 -0.5583 1.1606 H 0 0 0 0 0 0 1.4865 0.4942 -0.9162 H 0 0 0 0 0 0 1.5500 -1.9431 0.6802 H 0 0 0 0 0 0 0.5126 -1.7438 -1.8942 H 0 0 0 0 0 0 1.4061 -3.1154 -1.3439 H 0 0 0 0 0 0 1.9101 -2.3321 -4.3675 H 0 0 0 0 0 0 3.3421 -2.7476 -6.2448 H 0 0 0 0 0 0 5.0044 -2.2997 -6.2767 H 0 0 0 0 0 0 3.6884 -0.8760 -7.8514 H 0 0 0 0 0 0 2.6392 -0.3446 -6.5424 H 0 0 0 0 0 0 4.3309 0.1462 -6.5708 H 0 0 0 0 0 0 6.9407 -0.1951 -3.8245 H 0 0 0 0 0 0 6.3032 -0.5797 -5.3776 H 0 0 0 0 0 0 8.3009 -1.9956 -4.8848 H 0 0 0 0 0 0 7.5454 -2.6059 -3.4176 H 0 0 0 0 0 0 6.8887 -3.0400 -4.9933 H 0 0 0 0 0 0 5.8275 -0.7858 -1.7694 H 0 0 0 0 0 0 3.8272 -2.1678 0.2585 H 0 0 0 0 0 0 3.8226 -0.4399 0.3251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 2 31 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 8 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 28 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 24 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END $$$$ Isavuconazole 3D Schrodinger Suite 2020-1. 48 51 0 0 1 0 999 V2000 -0.6385 -0.7217 -1.2882 C 0 0 0 0 0 0 0.0330 0.1176 -0.1723 C 0 0 2 0 0 0 -0.5012 1.5533 -0.1808 C 0 0 0 0 0 0 -0.7937 2.1948 0.9266 N 0 0 0 0 0 0 -1.2176 3.4377 0.7505 C 0 0 0 0 0 0 -1.2665 3.8185 -0.5930 C 0 0 0 0 0 0 -0.7431 2.5142 -1.6083 S 0 0 0 0 0 0 -1.5862 4.2924 1.9332 C 0 0 0 0 0 0 -1.3749 3.8443 3.2457 C 0 0 0 0 0 0 -1.7176 4.6429 4.3334 C 0 0 0 0 0 0 -2.2782 5.9023 4.1198 C 0 0 0 0 0 0 -2.4954 6.3612 2.8205 C 0 0 0 0 0 0 -2.1508 5.5596 1.7353 C 0 0 0 0 0 0 -2.6385 6.7388 5.2552 C 0 0 0 0 0 0 -2.9251 7.4040 6.1577 N 0 0 0 0 0 0 1.6078 0.0226 -0.1770 C 0 0 1 0 0 0 2.2302 0.8814 0.9794 C 0 0 0 0 0 0 3.6912 0.8094 1.0493 N 0 0 0 0 0 0 4.6241 1.6163 0.4577 C 0 0 0 0 0 0 5.8298 1.1971 0.7428 N 0 0 0 0 0 0 5.5774 0.1397 1.4999 C 0 0 0 0 0 0 4.3157 -0.1582 1.7273 N 0 0 0 0 0 0 2.0539 -1.4621 -0.0514 C 0 0 0 0 0 0 2.7767 -2.1472 -1.0518 C 0 0 0 0 0 0 3.1506 -3.4795 -0.8688 C 0 0 0 0 0 0 2.8142 -4.1534 0.3021 C 0 0 0 0 0 0 2.0993 -3.4950 1.2977 C 0 0 0 0 0 0 1.7241 -2.1647 1.1204 C 0 0 0 0 0 0 1.7695 -4.1451 2.4365 F 0 0 0 0 0 0 3.1306 -1.5497 -2.2126 F 0 0 0 0 0 0 2.0509 0.6481 -1.3761 O 0 0 0 0 0 0 -1.7257 -0.6774 -1.2126 H 0 0 0 0 0 0 -0.3625 -0.3710 -2.2831 H 0 0 0 0 0 0 -0.3596 -1.7737 -1.2290 H 0 0 0 0 0 0 -0.3057 -0.3319 0.7628 H 0 0 0 0 0 0 -1.5661 4.7622 -1.0238 H 0 0 0 0 0 0 -0.9414 2.8731 3.4351 H 0 0 0 0 0 0 -1.5438 4.2740 5.3349 H 0 0 0 0 0 0 -2.9305 7.3348 2.6407 H 0 0 0 0 0 0 -2.3323 5.9379 0.7406 H 0 0 0 0 0 0 1.8302 0.5833 1.9502 H 0 0 0 0 0 0 1.9716 1.9359 0.8716 H 0 0 0 0 0 0 4.3335 2.4584 -0.1532 H 0 0 0 0 0 0 6.3772 -0.4571 1.9134 H 0 0 0 0 0 0 3.7054 -3.9926 -1.6405 H 0 0 0 0 0 0 3.1078 -5.1840 0.4373 H 0 0 0 0 0 0 1.1751 -1.6766 1.9117 H 0 0 0 0 0 0 1.7134 1.5464 -1.3926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 31 48 1 0 0 0 M END $$$$ Ispinesib (SB-715992) 3D Schrodinger Suite 2020-1. 70 73 0 0 1 0 999 V2000 -6.5507 -0.5000 -0.7249 C 0 0 0 0 0 0 -5.0530 -0.6012 -0.5002 C 0 0 0 0 0 0 -4.5538 -1.2240 0.6450 C 0 0 0 0 0 0 -3.1788 -1.3118 0.8449 C 0 0 0 0 0 0 -2.2958 -0.7649 -0.0924 C 0 0 0 0 0 0 -2.8015 -0.1612 -1.2498 C 0 0 0 0 0 0 -4.1765 -0.0730 -1.4487 C 0 0 0 0 0 0 -0.8086 -0.8833 0.1310 C 0 0 0 0 0 0 -0.3389 -2.0191 0.2250 O 0 0 0 0 0 0 -0.0468 0.2509 0.2058 N 0 0 0 0 0 0 -0.6364 1.6106 0.2688 C 0 0 0 0 0 0 -1.2775 1.9619 1.6268 C 0 0 0 0 0 0 -1.7545 3.4211 1.6719 C 0 0 0 0 0 0 -2.3384 3.7211 2.9647 N 0 0 0 0 0 0 1.4467 0.1521 0.1825 C 0 0 2 0 0 0 2.0425 0.8418 1.4533 C 0 0 0 0 0 0 2.2826 2.1074 1.4048 N 0 0 0 0 0 0 2.7901 2.7854 2.5154 C 0 0 0 0 0 0 3.0972 2.1115 3.7000 C 0 0 0 0 0 0 3.6121 2.8119 4.7965 C 0 0 0 0 0 0 3.8112 4.1901 4.6978 C 0 0 0 0 0 0 3.5036 4.8641 3.5132 C 0 0 0 0 0 0 2.9945 4.1620 2.4189 C 0 0 0 0 0 0 3.7538 6.5678 3.4013 Cl 0 0 0 0 0 0 2.8678 0.6142 3.7659 C 0 0 0 0 0 0 3.1450 -0.0510 4.7688 O 0 0 0 0 0 0 2.3374 0.0899 2.5956 N 0 0 0 0 0 0 2.0911 -1.3757 2.6240 C 0 0 0 0 0 0 3.1501 -2.2434 1.9404 C 0 0 0 0 0 0 4.5079 -1.9022 1.9670 C 0 0 0 0 0 0 5.4405 -2.6993 1.3089 C 0 0 0 0 0 0 5.0168 -3.8363 0.6249 C 0 0 0 0 0 0 3.6685 -4.1838 0.5940 C 0 0 0 0 0 0 2.7360 -3.3870 1.2524 C 0 0 0 0 0 0 2.0690 0.6753 -1.1621 C 0 0 0 0 0 0 1.3755 0.0862 -2.4103 C 0 0 0 0 0 0 3.5888 0.4043 -1.2481 C 0 0 0 0 0 0 -7.1220 -0.9504 0.0879 H 0 0 0 0 0 0 -6.8481 0.5454 -0.8145 H 0 0 0 0 0 0 -6.8252 -0.9979 -1.6555 H 0 0 0 0 0 0 -5.2264 -1.6417 1.3800 H 0 0 0 0 0 0 -2.8059 -1.7981 1.7355 H 0 0 0 0 0 0 -2.1354 0.2397 -2.0004 H 0 0 0 0 0 0 -4.5583 0.4015 -2.3411 H 0 0 0 0 0 0 -1.3582 1.7669 -0.5303 H 0 0 0 0 0 0 0.1301 2.3529 0.0511 H 0 0 0 0 0 0 -0.5560 1.7921 2.4275 H 0 0 0 0 0 0 -2.1242 1.3018 1.8182 H 0 0 0 0 0 0 -2.4991 3.6052 0.8966 H 0 0 0 0 0 0 -0.9217 4.1030 1.4959 H 0 0 0 0 0 0 -1.6367 3.6238 3.6849 H 0 0 0 0 0 0 -2.6373 4.6857 2.9862 H 0 0 0 0 0 0 1.7479 -0.8934 0.1872 H 0 0 0 0 0 0 3.8571 2.3060 5.7199 H 0 0 0 0 0 0 4.2054 4.7349 5.5434 H 0 0 0 0 0 0 2.7591 4.6854 1.5034 H 0 0 0 0 0 0 1.1111 -1.5776 2.1959 H 0 0 0 0 0 0 1.9991 -1.7589 3.6416 H 0 0 0 0 0 0 4.8483 -1.0219 2.4914 H 0 0 0 0 0 0 6.4879 -2.4363 1.3275 H 0 0 0 0 0 0 5.7404 -4.4540 0.1137 H 0 0 0 0 0 0 3.3467 -5.0661 0.0604 H 0 0 0 0 0 0 1.6905 -3.6581 1.2209 H 0 0 0 0 0 0 1.9304 1.7561 -1.2235 H 0 0 0 0 0 0 1.4203 -1.0037 -2.4117 H 0 0 0 0 0 0 0.3261 0.3754 -2.4642 H 0 0 0 0 0 0 1.8444 0.4379 -3.3300 H 0 0 0 0 0 0 3.8055 -0.6631 -1.1878 H 0 0 0 0 0 0 4.0045 0.7735 -2.1863 H 0 0 0 0 0 0 4.1385 0.8962 -0.4455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 53 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 M END $$$$ Isradipine (Dynacirc) 3D Schrodinger Suite 2020-1. 48 50 0 0 1 0 999 V2000 -4.3458 0.5291 0.0825 C 0 0 0 0 0 0 -2.8677 0.1630 -0.0537 C 0 0 0 0 0 0 -2.3032 -1.0784 -0.0737 C 0 0 0 0 0 0 -0.7577 -1.2610 -0.2024 C 0 0 2 0 0 0 -0.0059 0.1037 -0.0922 C 0 0 0 0 0 0 -0.6917 1.2835 -0.0615 C 0 0 0 0 0 0 -2.0680 1.2824 -0.0500 N 0 0 0 0 0 0 -0.1326 2.7004 0.0705 C 0 0 0 0 0 0 1.4855 0.0681 -0.1361 C 0 0 0 0 0 0 2.1851 1.0386 -0.4378 O 0 0 0 0 0 0 2.0151 -1.1518 0.1612 O 0 0 0 0 0 0 3.4257 -1.3845 0.1846 C 0 0 0 0 0 0 3.6684 -2.8884 -0.0098 C 0 0 0 0 0 0 4.0466 -0.8681 1.4974 C 0 0 0 0 0 0 -0.3349 -2.1132 -1.4173 C 0 0 0 0 0 0 -0.5165 -1.5847 -2.7024 C 0 0 0 0 0 0 -0.1554 -2.2858 -3.8509 C 0 0 0 0 0 0 0.4061 -3.5584 -3.7741 C 0 0 0 0 0 0 0.5980 -4.1180 -2.5042 C 0 0 0 0 0 0 1.1201 -5.3290 -2.1764 N 0 0 0 0 0 0 1.0578 -5.3292 -0.7793 O 0 0 0 0 0 0 0.5155 -4.1596 -0.2371 N 0 0 0 0 0 0 0.2314 -3.4052 -1.3345 C 0 0 0 0 0 0 -3.1359 -2.3132 -0.0955 C 0 0 0 0 0 0 -4.3097 -2.3428 -0.4753 O 0 0 0 0 0 0 -2.4701 -3.4153 0.3253 O 0 0 0 0 0 0 -3.0941 -4.6912 0.3439 C 0 0 0 0 0 0 -4.9270 -0.2336 0.5981 H 0 0 0 0 0 0 -4.4790 1.4432 0.6640 H 0 0 0 0 0 0 -4.7829 0.6925 -0.9030 H 0 0 0 0 0 0 -0.4295 -1.8713 0.6407 H 0 0 0 0 0 0 -2.5296 2.1782 -0.1136 H 0 0 0 0 0 0 0.7941 2.7331 0.6416 H 0 0 0 0 0 0 0.0496 3.1253 -0.9167 H 0 0 0 0 0 0 -0.8246 3.3608 0.5964 H 0 0 0 0 0 0 3.8921 -0.8678 -0.6562 H 0 0 0 0 0 0 4.7336 -3.1203 0.0005 H 0 0 0 0 0 0 3.1922 -3.4762 0.7760 H 0 0 0 0 0 0 3.2726 -3.2276 -0.9675 H 0 0 0 0 0 0 5.1172 -1.0716 1.5319 H 0 0 0 0 0 0 3.9198 0.2097 1.6008 H 0 0 0 0 0 0 3.5893 -1.3409 2.3673 H 0 0 0 0 0 0 -0.9479 -0.6002 -2.8138 H 0 0 0 0 0 0 -0.3138 -1.8327 -4.8186 H 0 0 0 0 0 0 0.6829 -4.0945 -4.6700 H 0 0 0 0 0 0 -2.3901 -5.4398 0.7074 H 0 0 0 0 0 0 -3.9637 -4.6924 1.0022 H 0 0 0 0 0 0 -3.4143 -4.9840 -0.6570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END $$$$ Istradefylline (KW-6002) 3D Schrodinger Suite 2020-1. 52 54 0 0 1 0 999 V2000 -3.2315 -3.2991 1.4059 C 0 0 0 0 0 0 -3.2254 -2.6918 -0.0062 C 0 0 0 0 0 0 -3.2688 -1.2164 -0.0007 N 0 0 0 0 0 0 -2.0754 -0.5042 -0.0209 C 0 0 0 0 0 0 -2.1050 0.8763 -0.0134 C 0 0 0 0 0 0 -3.3297 1.6551 -0.0051 C 0 0 0 0 0 0 -3.4044 2.8861 -0.0223 O 0 0 0 0 0 0 -4.4311 0.8093 0.0182 N 0 0 0 0 0 0 -4.4889 -0.5815 0.0609 C 0 0 0 0 0 0 -5.5465 -1.2157 0.1572 O 0 0 0 0 0 0 -5.7525 1.4950 0.0206 C 0 0 0 0 0 0 -6.3016 1.7667 1.4327 C 0 0 0 0 0 0 -0.7781 1.2624 -0.0251 N 0 0 0 0 0 0 -0.0569 0.0766 -0.0451 C 0 0 0 0 0 0 -0.8430 -0.9788 -0.0371 N 0 0 0 0 0 0 1.4029 0.0603 -0.0735 C 0 0 0 0 0 0 2.1887 -1.0279 0.0575 C 0 0 0 0 0 0 3.6674 -1.0675 0.0379 C 0 0 0 0 0 0 4.4593 0.0881 0.0148 C 0 0 0 0 0 0 5.8636 0.0121 -0.0107 C 0 0 0 0 0 0 6.4850 -1.2453 -0.0130 C 0 0 0 0 0 0 5.6904 -2.4028 0.0112 C 0 0 0 0 0 0 4.3016 -2.3111 0.0362 C 0 0 0 0 0 0 7.8688 -1.2659 -0.0396 O 0 0 0 0 0 0 8.5510 -2.5152 -0.0420 C 0 0 0 0 0 0 6.6922 1.1210 -0.0342 O 0 0 0 0 0 0 6.1231 2.4258 -0.0247 C 0 0 0 0 0 0 -0.2437 2.6234 0.0231 C 0 0 0 0 0 0 -3.1959 -4.3873 1.3535 H 0 0 0 0 0 0 -2.3657 -2.9716 1.9824 H 0 0 0 0 0 0 -4.1341 -3.0286 1.9549 H 0 0 0 0 0 0 -4.0576 -3.0977 -0.5841 H 0 0 0 0 0 0 -2.3263 -3.0293 -0.5232 H 0 0 0 0 0 0 -6.4866 0.9183 -0.5454 H 0 0 0 0 0 0 -5.7089 2.4381 -0.5275 H 0 0 0 0 0 0 -7.2652 2.2730 1.3763 H 0 0 0 0 0 0 -6.4539 0.8410 1.9884 H 0 0 0 0 0 0 -5.6301 2.4072 2.0053 H 0 0 0 0 0 0 1.8602 1.0256 -0.2196 H 0 0 0 0 0 0 1.7005 -1.9822 0.2001 H 0 0 0 0 0 0 3.9794 1.0532 0.0209 H 0 0 0 0 0 0 6.1327 -3.3873 0.0102 H 0 0 0 0 0 0 3.7194 -3.2215 0.0524 H 0 0 0 0 0 0 9.6259 -2.3375 -0.0671 H 0 0 0 0 0 0 8.3330 -3.0916 0.8584 H 0 0 0 0 0 0 8.2947 -3.1096 -0.9202 H 0 0 0 0 0 0 6.9223 3.1664 -0.0541 H 0 0 0 0 0 0 5.4875 2.5931 -0.8956 H 0 0 0 0 0 0 5.5437 2.6022 0.8828 H 0 0 0 0 0 0 0.6354 2.6611 0.6663 H 0 0 0 0 0 0 0.0257 2.9363 -0.9858 H 0 0 0 0 0 0 -0.9806 3.3182 0.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 3 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END $$$$ Itraconazole 3D Schrodinger Suite 2020-1. 87 93 0 0 1 0 999 V2000 -11.4885 -1.3235 1.6585 C 0 0 0 0 0 0 -12.0919 0.0872 1.7656 C 0 0 0 0 0 0 -11.1145 1.1601 2.3088 C 0 0 2 0 0 0 -11.8124 2.5265 2.4695 C 0 0 0 0 0 0 -9.8783 1.2730 1.5080 N 0 0 0 0 0 0 -8.6569 0.8779 1.9246 C 0 0 0 0 0 0 -8.3402 0.3673 3.0020 O 0 0 0 0 0 0 -7.8742 1.1955 0.8653 N 0 0 0 0 0 0 -8.6949 1.6356 -0.1096 C 0 0 0 0 0 0 -9.8971 1.6826 0.2397 N 0 0 0 0 0 0 -6.4714 1.0088 0.7757 C 0 0 0 0 0 0 -5.8939 0.5462 -0.4139 C 0 0 0 0 0 0 -4.5188 0.3522 -0.5010 C 0 0 0 0 0 0 -3.6824 0.6108 0.5952 C 0 0 0 0 0 0 -4.2650 1.0908 1.7758 C 0 0 0 0 0 0 -5.6396 1.2880 1.8683 C 0 0 0 0 0 0 -2.3026 0.4119 0.5267 N 0 0 0 0 0 0 -1.6130 -0.3226 1.5983 C 0 0 0 0 0 0 -0.0812 -0.1296 1.6416 C 0 0 0 0 0 0 0.5965 -0.3631 0.3605 N 0 0 0 0 0 0 -0.0815 0.3951 -0.6983 C 0 0 0 0 0 0 -1.6094 0.1852 -0.7491 C 0 0 0 0 0 0 1.9572 -0.6513 0.2692 C 0 0 0 0 0 0 2.8359 -0.4085 1.3348 C 0 0 0 0 0 0 4.1897 -0.7151 1.2244 C 0 0 0 0 0 0 4.6985 -1.2711 0.0521 C 0 0 0 0 0 0 3.8266 -1.5183 -1.0177 C 0 0 0 0 0 0 2.4739 -1.2107 -0.9063 C 0 0 0 0 0 0 6.0522 -1.5485 0.0337 O 0 0 0 0 0 0 6.6406 -2.0600 -1.1597 C 0 0 0 0 0 0 8.1623 -2.1760 -0.9743 C 0 0 1 0 0 0 8.9319 -2.6984 -2.1876 C 0 0 0 0 0 0 9.8965 -1.6972 -2.4324 O 0 0 0 0 0 0 9.5180 -0.5042 -1.8161 C 0 0 1 0 0 0 8.6979 -0.8874 -0.7587 O 0 0 0 0 0 0 10.7969 0.1667 -1.2886 C 0 0 0 0 0 0 11.4995 -0.6573 -0.3091 N 0 0 0 0 0 0 11.3891 -0.6610 1.0541 C 0 0 0 0 0 0 12.1482 -1.5959 1.5648 N 0 0 0 0 0 0 12.6841 -2.1339 0.4789 C 0 0 0 0 0 0 12.3347 -1.6297 -0.6859 N 0 0 0 0 0 0 8.7113 0.3897 -2.8118 C 0 0 0 0 0 0 7.9749 1.5096 -2.3713 C 0 0 0 0 0 0 7.2460 2.2754 -3.2836 C 0 0 0 0 0 0 7.2334 1.9427 -4.6360 C 0 0 0 0 0 0 7.9531 0.8383 -5.0835 C 0 0 0 0 0 0 8.6828 0.0694 -4.1791 C 0 0 0 0 0 0 6.3263 2.8954 -5.7532 Cl 0 0 0 0 0 0 7.9170 1.9840 -0.7070 Cl 0 0 0 0 0 0 -12.2387 -2.0428 1.3292 H 0 0 0 0 0 0 -10.6683 -1.3554 0.9407 H 0 0 0 0 0 0 -11.1040 -1.6626 2.6209 H 0 0 0 0 0 0 -12.9679 0.0366 2.4137 H 0 0 0 0 0 0 -12.4616 0.3875 0.7839 H 0 0 0 0 0 0 -10.8549 0.8470 3.3231 H 0 0 0 0 0 0 -12.7341 2.4261 3.0435 H 0 0 0 0 0 0 -11.1809 3.2366 3.0049 H 0 0 0 0 0 0 -12.0920 2.9562 1.5066 H 0 0 0 0 0 0 -8.3494 1.9230 -1.0989 H 0 0 0 0 0 0 -6.5058 0.3185 -1.2747 H 0 0 0 0 0 0 -4.1190 -0.0206 -1.4321 H 0 0 0 0 0 0 -3.6567 1.3290 2.6355 H 0 0 0 0 0 0 -6.0486 1.6656 2.7942 H 0 0 0 0 0 0 -1.8073 -1.3867 1.4529 H 0 0 0 0 0 0 -2.0153 -0.0620 2.5765 H 0 0 0 0 0 0 0.3292 -0.7969 2.4005 H 0 0 0 0 0 0 0.1247 0.8928 1.9633 H 0 0 0 0 0 0 0.3366 0.1654 -1.6777 H 0 0 0 0 0 0 0.1091 1.4561 -0.5277 H 0 0 0 0 0 0 -2.0166 0.8516 -1.5104 H 0 0 0 0 0 0 -1.7975 -0.8407 -1.0705 H 0 0 0 0 0 0 2.4835 0.0267 2.2581 H 0 0 0 0 0 0 4.8492 -0.5182 2.0570 H 0 0 0 0 0 0 4.1765 -1.9549 -1.9404 H 0 0 0 0 0 0 1.8269 -1.4306 -1.7429 H 0 0 0 0 0 0 6.4260 -1.4009 -2.0035 H 0 0 0 0 0 0 6.2228 -3.0424 -1.3863 H 0 0 0 0 0 0 8.3928 -2.7937 -0.1048 H 0 0 0 0 0 0 8.2966 -2.8583 -3.0599 H 0 0 0 0 0 0 9.4165 -3.6412 -1.9310 H 0 0 0 0 0 0 10.5481 1.1176 -0.8185 H 0 0 0 0 0 0 11.4618 0.3968 -2.1231 H 0 0 0 0 0 0 10.7380 0.0314 1.5678 H 0 0 0 0 0 0 13.3776 -2.9592 0.5463 H 0 0 0 0 0 0 6.6834 3.1308 -2.9383 H 0 0 0 0 0 0 7.9480 0.5741 -6.1310 H 0 0 0 0 0 0 9.2318 -0.7788 -4.5603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 50 1 0 0 0 1 51 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 53 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 55 1 0 0 0 4 56 1 0 0 0 4 57 1 0 0 0 4 58 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 59 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 60 1 0 0 0 13 14 2 0 0 0 13 61 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 62 1 0 0 0 16 63 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 64 1 0 0 0 18 65 1 0 0 0 19 20 1 0 0 0 19 66 1 0 0 0 19 67 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 68 1 0 0 0 21 69 1 0 0 0 22 70 1 0 0 0 22 71 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 72 1 0 0 0 25 26 2 0 0 0 25 73 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 27 74 1 0 0 0 28 75 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 76 1 0 0 0 30 77 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 31 78 1 0 0 0 32 33 1 0 0 0 32 79 1 0 0 0 32 80 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 42 1 0 0 0 36 37 1 0 0 0 36 81 1 0 0 0 36 82 1 0 0 0 37 41 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 83 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 84 1 0 0 0 42 47 1 0 0 0 42 43 2 0 0 0 43 44 1 0 0 0 43 49 1 0 0 0 44 45 2 0 0 0 44 85 1 0 0 0 45 46 1 0 0 0 45 48 1 0 0 0 46 47 2 0 0 0 46 86 1 0 0 0 47 87 1 0 0 0 M END $$$$ L-Alanine 3D Schrodinger Suite 2020-1. 13 12 0 0 1 0 999 V2000 -0.0226 0.0235 0.0272 C 0 0 0 0 0 0 1.5153 -0.0276 -0.0123 C 0 0 2 0 0 0 2.0608 0.7221 -1.2478 C 0 0 0 0 0 0 2.4144 0.1704 -2.2912 O 0 0 0 0 0 0 2.0756 2.0692 -1.0292 O 0 0 0 0 0 0 2.0388 -1.4047 -0.0212 N 0 0 0 0 0 0 -0.3912 1.0500 0.0547 H 0 0 0 0 0 0 -0.4663 -0.4645 -0.8424 H 0 0 0 0 0 0 -0.4064 -0.4785 0.9160 H 0 0 0 0 0 0 1.8858 0.4770 0.8814 H 0 0 0 0 0 0 2.4036 2.5560 -1.7886 H 0 0 0 0 0 0 3.0375 -1.4158 0.1297 H 0 0 0 0 0 0 1.6231 -1.9588 0.7136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 8 1 0 0 0 1 9 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 2 10 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 11 1 0 0 0 6 12 1 0 0 0 6 13 1 0 0 0 M END $$$$ LDE225 Diphosphate 3D Schrodinger Suite 2020-1. 61 64 0 0 1 0 999 V2000 -9.2721 -0.3665 -1.6978 C 0 0 0 0 0 0 -8.4102 -1.4565 -1.0454 C 0 0 1 0 0 0 -7.1322 -0.8717 -0.4225 C 0 0 0 0 0 0 -6.2386 -1.9585 0.0170 N 0 0 0 0 0 0 -6.9614 -2.9283 0.8700 C 0 0 0 0 0 0 -8.5081 -3.0634 0.7121 C 0 0 2 0 0 0 -9.1746 -2.0223 0.0033 O 0 0 0 0 0 0 -9.2549 -3.4893 1.9822 C 0 0 0 0 0 0 -4.8552 -1.7826 0.1525 C 0 0 0 0 0 0 -4.2981 -0.6984 -0.4620 N 0 0 0 0 0 0 -2.9575 -0.5057 -0.3892 C 0 0 0 0 0 0 -2.1016 -1.3843 0.2875 C 0 0 0 0 0 0 -2.6629 -2.5155 0.8820 C 0 0 0 0 0 0 -4.0423 -2.7201 0.8155 C 0 0 0 0 0 0 -0.7108 -1.2128 0.3576 N 0 0 0 0 0 0 -0.0474 -0.0439 0.5017 C 0 0 0 0 0 0 -0.5923 1.0578 0.6011 O 0 0 0 0 0 0 1.4609 -0.1616 0.5519 C 0 0 0 0 0 0 2.0987 -0.9762 -0.3944 C 0 0 0 0 0 0 3.4809 -1.0967 -0.4176 C 0 0 0 0 0 0 4.2508 -0.3881 0.4943 C 0 0 0 0 0 0 3.6612 0.4463 1.4513 C 0 0 0 0 0 0 2.2481 0.5422 1.5003 C 0 0 0 0 0 0 1.5812 1.3433 2.6284 C 0 0 0 0 0 0 4.5665 1.2051 2.3666 C 0 0 0 0 0 0 4.4466 2.5921 2.5073 C 0 0 0 0 0 0 5.3004 3.2958 3.3516 C 0 0 0 0 0 0 6.2973 2.6331 4.0667 C 0 0 0 0 0 0 6.4297 1.2441 3.9211 C 0 0 0 0 0 0 5.5736 0.5423 3.0767 C 0 0 0 0 0 0 7.0944 3.4191 4.8792 O 0 0 0 0 0 0 8.1519 2.8384 5.6424 C 0 0 0 0 0 0 8.7417 3.8245 6.3161 F 0 0 0 0 0 0 7.6917 1.9602 6.5358 F 0 0 0 0 0 0 9.0756 2.2781 4.8590 F 0 0 0 0 0 0 -8.7469 0.1060 -2.5282 H 0 0 0 0 0 0 -10.1989 -0.7847 -2.0915 H 0 0 0 0 0 0 -9.5378 0.4140 -0.9838 H 0 0 0 0 0 0 -8.1833 -2.2127 -1.8006 H 0 0 0 0 0 0 -7.3469 -0.2459 0.4455 H 0 0 0 0 0 0 -6.6264 -0.2826 -1.1880 H 0 0 0 0 0 0 -6.7424 -2.6845 1.9108 H 0 0 0 0 0 0 -6.5278 -3.9174 0.7178 H 0 0 0 0 0 0 -8.6211 -3.8927 0.0106 H 0 0 0 0 0 0 -8.7424 -4.3068 2.4904 H 0 0 0 0 0 0 -9.3363 -2.6576 2.6824 H 0 0 0 0 0 0 -10.2653 -3.8262 1.7487 H 0 0 0 0 0 0 -2.5826 0.3686 -0.9010 H 0 0 0 0 0 0 -2.0412 -3.2336 1.3972 H 0 0 0 0 0 0 -4.4538 -3.6015 1.2832 H 0 0 0 0 0 0 -0.1627 -2.0605 0.3623 H 0 0 0 0 0 0 1.5263 -1.5198 -1.1331 H 0 0 0 0 0 0 3.9573 -1.7274 -1.1537 H 0 0 0 0 0 0 5.3265 -0.4791 0.4421 H 0 0 0 0 0 0 2.2012 1.3935 3.5231 H 0 0 0 0 0 0 1.3470 2.3557 2.2991 H 0 0 0 0 0 0 0.6599 0.8686 2.9664 H 0 0 0 0 0 0 3.6905 3.1321 1.9561 H 0 0 0 0 0 0 5.1878 4.3658 3.4485 H 0 0 0 0 0 0 7.1882 0.6901 4.4520 H 0 0 0 0 0 0 5.6920 -0.5275 2.9811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 M END $$$$ LY2940680 3D Schrodinger Suite 2020-1. 61 65 0 0 1 0 999 V2000 -8.7843 0.4097 0.7286 C 0 0 0 0 0 0 -9.1518 -0.8651 0.1240 N 0 0 0 0 0 0 -8.3222 -1.8930 -0.2936 C 0 0 0 0 0 0 -9.2134 -2.8389 -0.7863 C 0 0 0 0 0 0 -10.4888 -2.2949 -0.6397 C 0 0 0 0 0 0 -10.4537 -1.1028 -0.0999 N 0 0 0 0 0 0 -6.8229 -1.9111 -0.2181 C 0 0 0 0 0 0 -6.2480 -0.7340 -0.5703 N 0 0 0 0 0 0 -4.9184 -0.5987 -0.5702 N 0 0 0 0 0 0 -4.1090 -1.6379 -0.2302 C 0 0 0 0 0 0 -4.6354 -2.9103 0.1607 C 0 0 0 0 0 0 -3.8325 -4.0321 0.5163 C 0 0 0 0 0 0 -4.4212 -5.2316 0.9020 C 0 0 0 0 0 0 -5.8036 -5.3569 0.9458 C 0 0 0 0 0 0 -6.6224 -4.2897 0.5907 C 0 0 0 0 0 0 -6.0596 -3.0505 0.1759 C 0 0 0 0 0 0 -2.7421 -1.3606 -0.1841 N 0 0 0 0 0 0 -2.1335 -1.2591 1.1522 C 0 0 0 0 0 0 -0.5947 -1.3634 1.1206 C 0 0 0 0 0 0 0.0780 -0.2663 0.2596 C 0 0 0 0 0 0 -0.6138 -0.4039 -1.1199 C 0 0 0 0 0 0 -2.1525 -0.3196 -1.0449 C 0 0 0 0 0 0 1.5543 -0.3869 0.1825 N 0 0 0 0 0 0 2.0962 -1.6165 -0.4245 C 0 0 0 0 0 0 2.3475 0.6050 0.6787 C 0 0 0 0 0 0 1.9195 1.5258 1.3784 O 0 0 0 0 0 0 3.8162 0.6159 0.3162 C 0 0 0 0 0 0 4.8415 0.5777 1.2956 C 0 0 0 0 0 0 6.1778 0.6500 0.8708 C 0 0 0 0 0 0 6.5030 0.7678 -0.4780 C 0 0 0 0 0 0 5.4944 0.8101 -1.4336 C 0 0 0 0 0 0 4.1620 0.7380 -1.0384 C 0 0 0 0 0 0 7.7988 0.8377 -0.8584 F 0 0 0 0 0 0 4.5698 0.3708 2.7988 C 0 0 0 0 0 0 5.6245 -0.1578 3.4234 F 0 0 0 0 0 0 4.2461 1.5284 3.3742 F 0 0 0 0 0 0 3.5830 -0.5041 2.9993 F 0 0 0 0 0 0 -7.9587 0.2612 1.4252 H 0 0 0 0 0 0 -8.4782 1.1036 -0.0548 H 0 0 0 0 0 0 -9.6266 0.8353 1.2772 H 0 0 0 0 0 0 -8.9698 -3.7989 -1.2169 H 0 0 0 0 0 0 -11.4186 -2.7617 -0.9297 H 0 0 0 0 0 0 -2.7554 -3.9566 0.4865 H 0 0 0 0 0 0 -3.7988 -6.0718 1.1741 H 0 0 0 0 0 0 -6.2466 -6.2918 1.2567 H 0 0 0 0 0 0 -7.6924 -4.4137 0.6437 H 0 0 0 0 0 0 -2.5138 -2.0482 1.8012 H 0 0 0 0 0 0 -2.4421 -0.3168 1.6087 H 0 0 0 0 0 0 -0.3185 -2.3714 0.8103 H 0 0 0 0 0 0 -0.2315 -1.2668 2.1444 H 0 0 0 0 0 0 -0.2052 0.7153 0.6438 H 0 0 0 0 0 0 -0.3440 -1.3290 -1.6313 H 0 0 0 0 0 0 -0.2627 0.4015 -1.7662 H 0 0 0 0 0 0 -2.4647 0.6651 -0.6917 H 0 0 0 0 0 0 -2.5529 -0.4346 -2.0534 H 0 0 0 0 0 0 3.1779 -1.7080 -0.3294 H 0 0 0 0 0 0 1.6754 -2.5026 0.0479 H 0 0 0 0 0 0 1.8581 -1.6557 -1.4873 H 0 0 0 0 0 0 6.9840 0.6142 1.5892 H 0 0 0 0 0 0 5.7437 0.9042 -2.4803 H 0 0 0 0 0 0 3.3943 0.7870 -1.7984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 7 16 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 10 17 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 M END $$$$ Lathyrol 3D Schrodinger Suite 2020-1. 54 56 0 0 1 0 999 V2000 0.4383 -0.8006 -0.1056 C 0 0 0 0 0 0 1.7997 -0.1097 0.0992 C 0 0 1 0 0 0 2.2622 0.6684 -1.1431 C 0 0 0 0 0 0 3.3119 1.6677 -0.6079 C 0 0 2 0 0 0 2.6942 2.1265 0.7616 C 0 0 1 0 0 0 1.7898 0.9441 1.2282 C 0 0 2 0 0 0 2.0176 0.3813 2.5057 O 0 0 0 0 0 0 3.5889 2.8565 1.8417 C 0 0 2 0 0 0 4.8817 2.2510 2.4322 C 0 0 0 0 0 0 5.1726 0.9359 2.4237 C 0 0 0 0 0 0 5.8133 3.2320 3.1702 C 0 0 0 0 0 0 6.9091 3.9562 2.3408 C 0 0 0 0 0 0 6.3522 4.9692 1.3159 C 0 0 2 0 0 0 6.5479 4.5565 -0.1557 C 0 0 2 0 0 0 7.1499 5.8362 0.3690 C 0 0 0 0 0 0 6.5247 7.1868 -0.0294 C 0 0 0 0 0 0 8.6699 5.9139 0.6079 C 0 0 0 0 0 0 5.1930 4.3687 -0.8099 C 0 0 0 0 0 0 4.8906 3.4308 -1.7294 C 0 0 0 0 0 0 3.5445 2.8588 -1.6125 C 0 0 0 0 0 0 2.6074 3.3137 -2.2703 O 0 0 0 0 0 0 5.8872 2.6284 -2.5675 C 0 0 0 0 0 0 2.7705 3.2628 2.9246 O 0 0 0 0 0 0 4.5420 0.9771 -0.4527 O 0 0 0 0 0 0 -0.3469 -0.0836 -0.3490 H 0 0 0 0 0 0 0.4863 -1.5270 -0.9174 H 0 0 0 0 0 0 0.1318 -1.3349 0.7942 H 0 0 0 0 0 0 2.5368 -0.8833 0.3247 H 0 0 0 0 0 0 1.4058 1.1723 -1.5965 H 0 0 0 0 0 0 2.6754 0.0034 -1.9041 H 0 0 0 0 0 0 1.9723 2.9036 0.4930 H 0 0 0 0 0 0 0.7747 1.3423 1.2924 H 0 0 0 0 0 0 1.9756 1.0838 3.1595 H 0 0 0 0 0 0 3.8873 3.7936 1.3989 H 0 0 0 0 0 0 6.0762 0.5634 2.8840 H 0 0 0 0 0 0 4.5261 0.2037 1.9679 H 0 0 0 0 0 0 6.3333 2.6616 3.9421 H 0 0 0 0 0 0 5.2274 3.9592 3.7336 H 0 0 0 0 0 0 7.5440 3.2114 1.8589 H 0 0 0 0 0 0 7.5631 4.4924 3.0294 H 0 0 0 0 0 0 5.4073 5.4024 1.6484 H 0 0 0 0 0 0 7.2863 3.7856 -0.3728 H 0 0 0 0 0 0 6.9138 7.5261 -0.9897 H 0 0 0 0 0 0 5.4394 7.1313 -0.1209 H 0 0 0 0 0 0 6.7464 7.9550 0.7118 H 0 0 0 0 0 0 9.1891 6.2213 -0.3003 H 0 0 0 0 0 0 8.9069 6.6358 1.3900 H 0 0 0 0 0 0 9.0938 4.9557 0.9100 H 0 0 0 0 0 0 4.3826 4.8589 -0.2889 H 0 0 0 0 0 0 5.5852 1.5922 -2.7265 H 0 0 0 0 0 0 5.9703 3.0880 -3.5525 H 0 0 0 0 0 0 6.8850 2.6079 -2.1340 H 0 0 0 0 0 0 1.9593 3.6357 2.5719 H 0 0 0 0 0 0 4.4018 0.2379 0.1435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 3 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 M END $$$$ Lenvatinib (E7080) 3D Schrodinger Suite 2020-1. 49 52 0 0 1 0 999 V2000 -4.0655 -5.2217 -0.5815 C 0 0 0 0 0 0 -2.6557 -5.0802 -0.4409 O 0 0 0 0 0 0 -2.0965 -3.8254 -0.2490 C 0 0 0 0 0 0 -2.8723 -2.6542 -0.2436 C 0 0 0 0 0 0 -2.2827 -1.3838 -0.0656 C 0 0 0 0 0 0 -3.0869 -0.2841 -0.0701 N 0 0 0 0 0 0 -2.5150 0.9320 0.0985 C 0 0 0 0 0 0 -1.1490 1.1186 0.2804 C 0 0 0 0 0 0 -0.3046 0.0041 0.3000 C 0 0 0 0 0 0 -0.8724 -1.2882 0.1124 C 0 0 0 0 0 0 -0.1038 -2.4752 0.1045 C 0 0 0 0 0 0 -0.7004 -3.7320 -0.0727 C 0 0 0 0 0 0 0.1714 -4.9707 -0.0534 C 0 0 0 0 0 0 -0.2134 -6.0280 0.4436 O 0 0 0 0 0 0 1.3794 -4.8633 -0.6187 N 0 0 0 0 0 0 1.0579 0.1432 0.4599 O 0 0 0 0 0 0 1.5753 0.8557 1.5219 C 0 0 0 0 0 0 0.9645 0.8918 2.7828 C 0 0 0 0 0 0 1.5389 1.6067 3.8349 C 0 0 0 0 0 0 2.7469 2.2970 3.6398 C 0 0 0 0 0 0 3.3690 2.2377 2.3813 C 0 0 0 0 0 0 2.7866 1.5210 1.3372 C 0 0 0 0 0 0 3.2947 3.0067 4.7271 N 0 0 0 0 0 0 4.0657 4.1123 4.6958 C 0 0 0 0 0 0 4.4203 4.7079 3.6761 O 0 0 0 0 0 0 4.4023 4.4948 5.9379 N 0 0 0 0 0 0 5.1280 5.7238 6.2444 C 0 0 0 0 0 0 6.1736 5.6949 7.3333 C 0 0 0 0 0 0 6.5948 5.8252 5.8872 C 0 0 0 0 0 0 0.7214 1.6137 5.3628 Cl 0 0 0 0 0 0 -4.3090 -6.2766 -0.7066 H 0 0 0 0 0 0 -4.5941 -4.8642 0.3034 H 0 0 0 0 0 0 -4.4355 -4.6926 -1.4609 H 0 0 0 0 0 0 -3.9430 -2.6925 -0.3785 H 0 0 0 0 0 0 -3.1843 1.7795 0.0831 H 0 0 0 0 0 0 -0.7494 2.1145 0.4048 H 0 0 0 0 0 0 0.9638 -2.3909 0.2533 H 0 0 0 0 0 0 1.9985 -5.6603 -0.6413 H 0 0 0 0 0 0 1.6743 -3.9917 -1.0333 H 0 0 0 0 0 0 0.0394 0.3593 2.9499 H 0 0 0 0 0 0 4.3139 2.7266 2.1985 H 0 0 0 0 0 0 3.2807 1.4822 0.3773 H 0 0 0 0 0 0 2.9627 2.7129 5.6343 H 0 0 0 0 0 0 3.8925 4.0830 6.7059 H 0 0 0 0 0 0 4.5213 6.6243 6.1379 H 0 0 0 0 0 0 6.3610 4.7571 7.8573 H 0 0 0 0 0 0 6.2575 6.5602 7.9908 H 0 0 0 0 0 0 6.9709 6.7825 5.5258 H 0 0 0 0 0 0 7.0749 4.9790 5.3945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END $$$$ Lesinurad 3D Schrodinger Suite 2020-1. 38 41 0 0 1 0 999 V2000 1.6908 7.2603 1.4165 C 0 0 0 0 0 0 0.5968 7.7032 0.4745 C 0 0 0 0 0 0 1.4250 6.4811 0.1454 C 0 0 0 0 0 0 0.8252 5.0785 0.1459 C 0 0 0 0 0 0 1.1915 4.1740 1.1404 C 0 0 0 0 0 0 0.6634 2.8926 1.1701 C 0 0 0 0 0 0 -0.2483 2.4734 0.2032 C 0 0 0 0 0 0 -0.6325 3.3562 -0.8560 C 0 0 0 0 0 0 -1.5217 2.9644 -1.8991 C 0 0 0 0 0 0 -1.8679 3.8476 -2.9147 C 0 0 0 0 0 0 -1.3471 5.1329 -2.9357 C 0 0 0 0 0 0 -0.4688 5.5542 -1.9439 C 0 0 0 0 0 0 -0.0862 4.6829 -0.8835 C 0 0 0 0 0 0 -0.7571 1.1628 0.3022 N 0 0 0 0 0 0 -0.0793 -0.0308 0.1559 C 0 0 0 0 0 0 -0.8906 -1.0477 0.3202 N 0 0 0 0 0 0 -2.1567 -0.5378 0.5856 N 0 0 0 0 0 0 -2.0485 0.7653 0.5728 C 0 0 0 0 0 0 -3.4670 1.9928 0.9107 Br 0 0 0 0 0 0 1.6346 -0.2016 -0.2166 S 0 0 0 0 0 0 1.5146 0.1322 -2.0018 C 0 0 0 0 0 0 1.0940 -1.0978 -2.8058 C 0 0 0 0 0 0 -0.0331 -1.2382 -3.2752 O 0 0 0 0 0 0 2.1083 -2.0031 -2.9206 O 0 0 0 0 0 0 2.6074 7.8471 1.4792 H 0 0 0 0 0 0 1.4128 6.8243 2.3763 H 0 0 0 0 0 0 0.7422 8.6026 -0.1242 H 0 0 0 0 0 0 -0.4447 7.5629 0.7659 H 0 0 0 0 0 0 2.1643 6.6153 -0.6452 H 0 0 0 0 0 0 1.8942 4.4661 1.9071 H 0 0 0 0 0 0 0.9638 2.2213 1.9624 H 0 0 0 0 0 0 -1.9351 1.9669 -1.9134 H 0 0 0 0 0 0 -2.5446 3.5304 -3.6943 H 0 0 0 0 0 0 -1.6226 5.8091 -3.7318 H 0 0 0 0 0 0 -0.0730 6.5574 -1.9926 H 0 0 0 0 0 0 2.4916 0.4633 -2.3548 H 0 0 0 0 0 0 0.8267 0.9574 -2.1888 H 0 0 0 0 0 0 1.8458 -2.7819 -3.4160 H 0 0 0 0 0 0 1 3 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 M END $$$$ Levonorgestrel 3D Schrodinger Suite 2020-1. 51 54 0 0 1 0 999 V2000 -0.8464 1.3807 0.1108 C 0 0 0 0 0 0 -0.1165 0.0285 0.0171 C 0 0 0 0 0 0 1.4541 0.0624 0.0052 C 0 0 2 0 0 0 1.9840 0.8365 -1.2570 C 0 0 0 0 0 0 1.7530 0.0919 -2.5827 C 0 0 0 0 0 0 2.4565 -1.2880 -2.5841 C 0 0 1 0 0 0 1.8554 -2.1193 -1.4060 C 0 0 2 0 0 0 2.0081 -1.4038 -0.0232 C 0 0 1 0 0 0 3.4383 -1.3198 0.5542 C 0 0 0 0 0 0 3.5185 -0.0116 1.3501 C 0 0 0 0 0 0 2.0943 0.5937 1.3502 C 0 0 1 0 0 0 2.1554 2.0694 1.4944 C 0 0 0 0 0 0 2.2113 3.2852 1.6027 C 0 0 0 0 0 0 1.4028 0.1271 2.4996 O 0 0 0 0 0 0 2.4675 -3.5398 -1.3766 C 0 0 0 0 0 0 2.2346 -4.2886 -2.6988 C 0 0 0 0 0 0 2.8794 -3.4673 -3.8060 C 0 0 0 0 0 0 3.9201 -3.9240 -4.5393 C 0 0 0 0 0 0 4.6231 -3.1371 -5.5411 C 0 0 0 0 0 0 5.4709 -3.6335 -6.2800 O 0 0 0 0 0 0 4.3457 -1.6304 -5.5104 C 0 0 0 0 0 0 2.8615 -1.3412 -5.2117 C 0 0 0 0 0 0 2.2869 -2.0473 -3.9448 C 0 0 2 0 0 0 -1.9259 1.2322 0.0751 H 0 0 0 0 0 0 -0.6287 1.8945 1.0462 H 0 0 0 0 0 0 -0.5889 2.0459 -0.7125 H 0 0 0 0 0 0 -0.4822 -0.4782 -0.8752 H 0 0 0 0 0 0 -0.4677 -0.5948 0.8403 H 0 0 0 0 0 0 3.0616 0.9839 -1.1740 H 0 0 0 0 0 0 1.5727 1.8442 -1.3090 H 0 0 0 0 0 0 2.1168 0.7174 -3.3954 H 0 0 0 0 0 0 0.6883 -0.0224 -2.7887 H 0 0 0 0 0 0 3.5224 -1.1348 -2.4070 H 0 0 0 0 0 0 0.7892 -2.2405 -1.6076 H 0 0 0 0 0 0 1.4241 -1.9939 0.6870 H 0 0 0 0 0 0 4.2010 -1.3407 -0.2246 H 0 0 0 0 0 0 3.6347 -2.1727 1.2053 H 0 0 0 0 0 0 4.2380 0.6421 0.8507 H 0 0 0 0 0 0 3.9095 -0.1697 2.3574 H 0 0 0 0 0 0 2.2552 4.3464 1.7019 H 0 0 0 0 0 0 1.3905 -0.8322 2.4767 H 0 0 0 0 0 0 2.0326 -4.1080 -0.5530 H 0 0 0 0 0 0 3.5338 -3.4943 -1.1494 H 0 0 0 0 0 0 1.1703 -4.4383 -2.8857 H 0 0 0 0 0 0 2.6763 -5.2846 -2.6388 H 0 0 0 0 0 0 4.2596 -4.9332 -4.3547 H 0 0 0 0 0 0 4.6768 -1.1751 -6.4442 H 0 0 0 0 0 0 4.9624 -1.2127 -4.7142 H 0 0 0 0 0 0 2.2719 -1.6588 -6.0740 H 0 0 0 0 0 0 2.7097 -0.2651 -5.1806 H 0 0 0 0 0 0 1.2160 -2.1670 -4.1207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 M END $$$$ Linoleic Acid 3D Schrodinger Suite 2020-1. 52 51 0 0 1 0 999 V2000 -6.5475 6.1870 1.8094 C 0 0 0 0 0 0 -5.2881 5.5656 2.4282 C 0 0 0 0 0 0 -4.0505 5.6895 1.5221 C 0 0 0 0 0 0 -2.7888 5.0640 2.1429 C 0 0 0 0 0 0 -1.5517 5.1822 1.2372 C 0 0 0 0 0 0 -0.3010 4.5883 1.8657 C 0 0 0 0 0 0 0.3625 3.4760 1.4940 C 0 0 0 0 0 0 0.0236 2.5225 0.3609 C 0 0 0 0 0 0 -0.3570 1.1355 0.8489 C 0 0 0 0 0 0 0.4033 0.0239 0.8148 C 0 0 0 0 0 0 1.8352 -0.0966 0.3146 C 0 0 0 0 0 0 1.9767 -0.7862 -1.0548 C 0 0 0 0 0 0 1.5588 -2.2694 -1.0571 C 0 0 0 0 0 0 1.7826 -2.9528 -2.4179 C 0 0 0 0 0 0 1.4247 -4.4494 -2.4037 C 0 0 0 0 0 0 1.6578 -5.1351 -3.7662 C 0 0 0 0 0 0 1.2906 -6.6361 -3.8049 C 0 0 0 0 0 0 2.1465 -7.5159 -2.8863 C 0 0 0 0 0 0 1.7008 -8.0848 -1.8923 O 0 0 0 0 0 0 3.4406 -7.5868 -3.3126 O 0 0 0 0 0 0 -7.4028 6.0793 2.4774 H 0 0 0 0 0 0 -6.4104 7.2518 1.6173 H 0 0 0 0 0 0 -6.8030 5.7059 0.8645 H 0 0 0 0 0 0 -5.4791 4.5137 2.6452 H 0 0 0 0 0 0 -5.0892 6.0437 3.3883 H 0 0 0 0 0 0 -3.8637 6.7430 1.3077 H 0 0 0 0 0 0 -4.2558 5.2132 0.5619 H 0 0 0 0 0 0 -2.9754 4.0111 2.3608 H 0 0 0 0 0 0 -2.5831 5.5415 3.1025 H 0 0 0 0 0 0 -1.3373 6.2329 1.0377 H 0 0 0 0 0 0 -1.7566 4.7170 0.2748 H 0 0 0 0 0 0 0.0859 5.1434 2.7081 H 0 0 0 0 0 0 1.2400 3.2029 2.0627 H 0 0 0 0 0 0 0.8854 2.4953 -0.3047 H 0 0 0 0 0 0 -0.7974 2.8813 -0.2565 H 0 0 0 0 0 0 -1.3528 1.0560 1.2610 H 0 0 0 0 0 0 -0.0255 -0.8933 1.1923 H 0 0 0 0 0 0 2.4327 -0.6169 1.0644 H 0 0 0 0 0 0 2.2769 0.8968 0.2477 H 0 0 0 0 0 0 3.0174 -0.7103 -1.3737 H 0 0 0 0 0 0 1.3951 -0.2387 -1.7983 H 0 0 0 0 0 0 0.5070 -2.3562 -0.7806 H 0 0 0 0 0 0 2.1219 -2.8017 -0.2888 H 0 0 0 0 0 0 2.8268 -2.8368 -2.7129 H 0 0 0 0 0 0 1.1909 -2.4436 -3.1805 H 0 0 0 0 0 0 0.3800 -4.5708 -2.1125 H 0 0 0 0 0 0 2.0157 -4.9482 -1.6342 H 0 0 0 0 0 0 2.6964 -5.0015 -4.0753 H 0 0 0 0 0 0 1.0632 -4.6198 -4.5222 H 0 0 0 0 0 0 1.3934 -7.0137 -4.8233 H 0 0 0 0 0 0 0.2381 -6.7645 -3.5478 H 0 0 0 0 0 0 3.9815 -8.1374 -2.7422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 52 1 0 0 0 M END $$$$ Lomitapide 3D Schrodinger Suite 2020-1. 87 92 0 0 1 0 999 V2000 -2.2408 3.0029 0.8750 C 0 0 0 0 0 0 -1.6892 1.5631 0.8356 C 0 0 0 0 0 0 -0.4573 1.4681 0.0438 N 0 0 2 0 0 0 -0.6861 1.9019 -1.3418 C 0 0 0 0 0 0 -1.2032 3.3532 -1.4192 C 0 0 0 0 0 0 -2.4336 3.6209 -0.5232 C 0 0 0 0 0 0 -2.8851 5.0125 -0.4924 N 0 0 0 0 0 0 -3.4949 5.6589 -1.5046 C 0 0 0 0 0 0 -3.8187 5.1143 -2.5617 O 0 0 0 0 0 0 -3.7471 7.1332 -1.2779 C 0 0 0 0 0 0 -4.2831 7.5438 -0.0456 C 0 0 0 0 0 0 -4.5779 8.8818 0.2000 C 0 0 0 0 0 0 -4.3458 9.8337 -0.7853 C 0 0 0 0 0 0 -3.8124 9.4462 -2.0110 C 0 0 0 0 0 0 -3.4973 8.1064 -2.2806 C 0 0 0 0 0 0 -2.8975 7.7916 -3.6120 C 0 0 0 0 0 0 -3.5808 8.1213 -4.7869 C 0 0 0 0 0 0 -3.0285 7.8322 -6.0315 C 0 0 0 0 0 0 -1.7798 7.2109 -6.1208 C 0 0 0 0 0 0 -1.0880 6.8868 -4.9492 C 0 0 0 0 0 0 -1.6423 7.1799 -3.7061 C 0 0 0 0 0 0 -1.1926 6.8966 -7.4961 C 0 0 0 0 0 0 -0.1340 6.0873 -7.4233 F 0 0 0 0 0 0 -2.1084 6.3084 -8.2675 F 0 0 0 0 0 0 -0.8091 8.0329 -8.0783 F 0 0 0 0 0 0 0.0973 0.1125 0.1179 C 0 0 0 0 0 0 1.5916 0.0512 -0.2711 C 0 0 0 0 0 0 2.1797 -1.3720 -0.2262 C 0 0 0 0 0 0 1.7101 -2.2834 -1.3861 C 0 0 0 0 0 0 2.2531 -3.7504 -1.3534 C 0 0 0 0 0 0 1.8506 -4.4807 -0.0741 C 0 0 0 0 0 0 0.5766 -4.7896 0.4155 C 0 0 0 0 0 0 0.4397 -5.4624 1.6301 C 0 0 0 0 0 0 1.5722 -5.8278 2.3593 C 0 0 0 0 0 0 2.8452 -5.5241 1.8747 C 0 0 0 0 0 0 2.9801 -4.8524 0.6579 C 0 0 0 0 0 0 4.1802 -4.4291 -0.0825 C 0 0 0 0 0 0 5.5368 -4.5736 0.2151 C 0 0 0 0 0 0 6.4955 -4.0893 -0.6758 C 0 0 0 0 0 0 6.0994 -3.4640 -1.8589 C 0 0 0 0 0 0 4.7431 -3.3199 -2.1543 C 0 0 0 0 0 0 3.7774 -3.8013 -1.2632 C 0 0 0 0 0 0 1.7532 -4.5446 -2.6031 C 0 0 0 0 0 0 0.9910 -4.0278 -3.4243 O 0 0 0 0 0 0 2.1860 -5.8145 -2.7349 N 0 0 0 0 0 0 1.8235 -6.7162 -3.8277 C 0 0 0 0 0 0 2.4966 -8.0947 -3.7111 C 0 0 0 0 0 0 2.1370 -8.8877 -4.7199 F 0 0 0 0 0 0 3.8262 -7.9926 -3.7309 F 0 0 0 0 0 0 2.1605 -8.7071 -2.5751 F 0 0 0 0 0 0 -3.1930 2.9948 1.4073 H 0 0 0 0 0 0 -1.5612 3.6086 1.4765 H 0 0 0 0 0 0 -2.4337 0.8632 0.4513 H 0 0 0 0 0 0 -1.4740 1.2515 1.8592 H 0 0 0 0 0 0 -1.3769 1.2149 -1.8346 H 0 0 0 0 0 0 0.2464 1.8471 -1.9019 H 0 0 0 0 0 0 -1.4466 3.5749 -2.4592 H 0 0 0 0 0 0 -0.3810 4.0196 -1.1534 H 0 0 0 0 0 0 -3.2412 3.0286 -0.9617 H 0 0 0 0 0 0 -2.6146 5.5480 0.3195 H 0 0 0 0 0 0 -4.4913 6.8234 0.7331 H 0 0 0 0 0 0 -4.9929 9.1792 1.1517 H 0 0 0 0 0 0 -4.5765 10.8723 -0.5994 H 0 0 0 0 0 0 -3.6305 10.2049 -2.7588 H 0 0 0 0 0 0 -4.5491 8.5983 -4.7370 H 0 0 0 0 0 0 -3.5744 8.0922 -6.9270 H 0 0 0 0 0 0 -0.1197 6.4100 -4.9916 H 0 0 0 0 0 0 -1.0938 6.9251 -2.8107 H 0 0 0 0 0 0 -0.4973 -0.5835 -0.4754 H 0 0 0 0 0 0 0.0198 -0.2569 1.1423 H 0 0 0 0 0 0 2.1526 0.6544 0.4446 H 0 0 0 0 0 0 1.7773 0.4871 -1.2522 H 0 0 0 0 0 0 1.9428 -1.8293 0.7354 H 0 0 0 0 0 0 3.2672 -1.2925 -0.2558 H 0 0 0 0 0 0 2.0006 -1.8063 -2.3244 H 0 0 0 0 0 0 0.6194 -2.3081 -1.3931 H 0 0 0 0 0 0 -0.3085 -4.5101 -0.1369 H 0 0 0 0 0 0 -0.5444 -5.6997 2.0068 H 0 0 0 0 0 0 1.4631 -6.3485 3.2992 H 0 0 0 0 0 0 3.7135 -5.8166 2.4463 H 0 0 0 0 0 0 5.8565 -5.0587 1.1255 H 0 0 0 0 0 0 7.5459 -4.2001 -0.4499 H 0 0 0 0 0 0 6.8433 -3.0898 -2.5466 H 0 0 0 0 0 0 4.4509 -2.8308 -3.0721 H 0 0 0 0 0 0 2.8087 -6.1861 -2.0317 H 0 0 0 0 0 0 2.0996 -6.2591 -4.7800 H 0 0 0 0 0 0 0.7394 -6.8437 -3.8433 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 51 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 53 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 55 1 0 0 0 4 56 1 0 0 0 5 6 1 0 0 0 5 57 1 0 0 0 5 58 1 0 0 0 6 7 1 0 0 0 6 59 1 0 0 0 7 8 1 0 0 0 7 60 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 61 1 0 0 0 12 13 2 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 63 1 0 0 0 14 15 2 0 0 0 14 64 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 65 1 0 0 0 18 19 2 0 0 0 18 66 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 67 1 0 0 0 21 68 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 69 1 0 0 0 26 70 1 0 0 0 27 28 1 0 0 0 27 71 1 0 0 0 27 72 1 0 0 0 28 29 1 0 0 0 28 73 1 0 0 0 28 74 1 0 0 0 29 30 1 0 0 0 29 75 1 0 0 0 29 76 1 0 0 0 30 42 1 0 0 0 30 31 1 0 0 0 30 43 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 77 1 0 0 0 33 34 2 0 0 0 33 78 1 0 0 0 34 35 1 0 0 0 34 79 1 0 0 0 35 36 2 0 0 0 35 80 1 0 0 0 36 37 1 0 0 0 37 42 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 81 1 0 0 0 39 40 2 0 0 0 39 82 1 0 0 0 40 41 1 0 0 0 40 83 1 0 0 0 41 42 2 0 0 0 41 84 1 0 0 0 43 44 2 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 85 1 0 0 0 46 47 1 0 0 0 46 86 1 0 0 0 46 87 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 M END $$$$ Loteprednol etabonate 3D Schrodinger Suite 2020-1. 63 66 0 0 1 0 999 V2000 -4.4424 1.4914 -0.0054 C 0 0 0 0 0 0 -3.0875 2.1622 -0.2527 C 0 0 0 0 0 0 -2.0478 1.2106 -0.0693 O 0 0 0 0 0 0 -0.7596 1.5668 -0.2250 C 0 0 0 0 0 0 -0.3447 2.6879 -0.5302 O 0 0 0 0 0 0 0.0045 0.4605 0.0274 O 0 0 0 0 0 0 1.4571 0.3971 -0.0296 C 0 0 2 0 0 0 2.0283 0.9305 -1.3694 C 0 0 0 0 0 0 3.3900 0.2538 -1.5137 C 0 0 0 0 0 0 3.1832 -1.1709 -0.9767 C 0 0 2 0 0 0 1.9449 -1.1230 -0.0059 C 0 0 1 0 0 0 2.2562 -1.7142 1.4106 C 0 0 0 0 0 0 3.6712 -1.4919 1.9997 C 0 0 2 0 0 0 4.8693 -1.7136 1.0200 C 0 0 1 0 0 0 4.4229 -1.9730 -0.4668 C 0 0 2 0 0 0 5.5965 -1.9654 -1.4805 C 0 0 0 0 0 0 6.7102 -0.9447 -1.2101 C 0 0 0 0 0 0 7.2141 -1.1373 0.2118 C 0 0 0 0 0 0 8.4734 -1.5622 0.4757 C 0 0 0 0 0 0 9.0143 -1.8147 1.8108 C 0 0 0 0 0 0 10.1755 -2.1630 2.0140 O 0 0 0 0 0 0 8.0355 -1.6294 2.8773 C 0 0 0 0 0 0 6.7730 -1.2037 2.6706 C 0 0 0 0 0 0 6.1592 -0.8342 1.3065 C 0 0 2 0 0 0 5.9442 0.7004 1.3751 C 0 0 0 0 0 0 3.7942 -2.2867 3.1673 O 0 0 0 0 0 0 0.8501 -2.0509 -0.6274 C 0 0 0 0 0 0 1.9782 1.2548 1.1857 C 0 0 0 0 0 0 2.9822 1.9663 1.1003 O 0 0 0 0 0 0 1.1947 1.1686 2.2954 O 0 0 0 0 0 0 1.4822 1.9227 3.4673 C 0 0 0 0 0 0 2.7036 1.1399 4.5061 Cl 0 0 0 0 0 0 -5.2570 2.2028 -0.1413 H 0 0 0 0 0 0 -4.6050 0.6635 -0.6963 H 0 0 0 0 0 0 -4.5088 1.1003 1.0103 H 0 0 0 0 0 0 -2.9553 2.9969 0.4379 H 0 0 0 0 0 0 -3.0506 2.5651 -1.2663 H 0 0 0 0 0 0 2.1106 2.0179 -1.4172 H 0 0 0 0 0 0 1.3837 0.6315 -2.1981 H 0 0 0 0 0 0 4.1416 0.7949 -0.9574 H 0 0 0 0 0 0 3.7142 0.2532 -2.5555 H 0 0 0 0 0 0 2.8909 -1.7248 -1.8727 H 0 0 0 0 0 0 2.2116 -2.8016 1.3112 H 0 0 0 0 0 0 1.4572 -1.4918 2.1196 H 0 0 0 0 0 0 3.7143 -0.4840 2.3967 H 0 0 0 0 0 0 5.2357 -2.7101 1.2860 H 0 0 0 0 0 0 4.0737 -3.0092 -0.4521 H 0 0 0 0 0 0 5.2412 -1.9454 -2.5115 H 0 0 0 0 0 0 6.0734 -2.9456 -1.4098 H 0 0 0 0 0 0 6.3649 0.0728 -1.3878 H 0 0 0 0 0 0 7.5157 -1.1006 -1.9297 H 0 0 0 0 0 0 9.1207 -1.7502 -0.3688 H 0 0 0 0 0 0 8.3289 -1.8419 3.8951 H 0 0 0 0 0 0 6.1547 -1.0973 3.5503 H 0 0 0 0 0 0 6.8857 1.2148 1.5765 H 0 0 0 0 0 0 5.5728 1.1324 0.4556 H 0 0 0 0 0 0 5.2665 0.9962 2.1746 H 0 0 0 0 0 0 3.1154 -2.0186 3.7912 H 0 0 0 0 0 0 1.2186 -3.0661 -0.7843 H 0 0 0 0 0 0 -0.0267 -2.1300 0.0173 H 0 0 0 0 0 0 0.5063 -1.6839 -1.5956 H 0 0 0 0 0 0 0.5715 2.0145 4.0591 H 0 0 0 0 0 0 1.8245 2.9323 3.2338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 45 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 M END $$$$ Lubiprostone 3D Schrodinger Suite 2020-1. 59 60 0 0 1 0 999 V2000 -9.2528 -0.4540 -1.7608 C 0 0 0 0 0 0 -8.0899 0.2912 -1.0917 C 0 0 0 0 0 0 -6.7916 0.2419 -1.9164 C 0 0 0 0 0 0 -5.6249 0.9896 -1.2404 C 0 0 0 0 0 0 -4.3003 0.9521 -2.0492 C 0 0 0 0 0 0 -3.1357 1.6839 -1.3263 C 0 0 2 0 0 0 -1.8141 1.6026 -2.1260 C 0 0 0 0 0 0 -0.6121 2.1327 -1.3207 C 0 0 0 0 0 0 -0.5616 1.5788 0.1156 C 0 0 1 0 0 0 -1.9439 1.5929 0.7676 C 0 0 1 0 0 0 -2.9700 1.0489 -0.0774 O 0 0 0 0 0 0 -1.8143 0.6625 1.9723 C 0 0 0 0 0 0 -0.7482 -0.3594 1.5669 C 0 0 0 0 0 0 -0.4457 -1.3576 2.2178 O 0 0 0 0 0 0 -0.1124 0.1092 0.2398 C 0 0 2 0 0 0 1.4299 -0.0779 0.2151 C 0 0 0 0 0 0 1.9492 -1.5299 0.1082 C 0 0 0 0 0 0 1.4817 -2.2818 -1.1530 C 0 0 0 0 0 0 2.1090 -3.6815 -1.2794 C 0 0 0 0 0 0 1.6180 -4.4505 -2.5239 C 0 0 0 0 0 0 2.1787 -5.8850 -2.6609 C 0 0 0 0 0 0 3.7020 -5.9565 -2.8216 C 0 0 0 0 0 0 4.4410 -6.4913 -1.9981 O 0 0 0 0 0 0 4.1198 -5.3677 -3.9795 O 0 0 0 0 0 0 -3.4781 3.0166 -1.2044 O 0 0 0 0 0 0 -3.9418 -0.3185 -2.2553 F 0 0 0 0 0 0 -4.4764 1.4986 -3.2568 F 0 0 0 0 0 0 -10.1545 -0.3949 -1.1505 H 0 0 0 0 0 0 -9.4862 -0.0282 -2.7372 H 0 0 0 0 0 0 -9.0180 -1.5095 -1.9023 H 0 0 0 0 0 0 -7.9134 -0.1379 -0.1042 H 0 0 0 0 0 0 -8.3797 1.3298 -0.9258 H 0 0 0 0 0 0 -6.9746 0.6686 -2.9038 H 0 0 0 0 0 0 -6.5100 -0.7995 -2.0806 H 0 0 0 0 0 0 -5.4613 0.5593 -0.2514 H 0 0 0 0 0 0 -5.9236 2.0250 -1.0716 H 0 0 0 0 0 0 -1.9173 2.1469 -3.0665 H 0 0 0 0 0 0 -1.6317 0.5604 -2.3910 H 0 0 0 0 0 0 -0.6640 3.2218 -1.2783 H 0 0 0 0 0 0 0.3137 1.9049 -1.8500 H 0 0 0 0 0 0 0.0945 2.2212 0.7081 H 0 0 0 0 0 0 -2.2526 2.5949 1.0716 H 0 0 0 0 0 0 -2.7593 0.1794 2.2223 H 0 0 0 0 0 0 -1.4710 1.2042 2.8536 H 0 0 0 0 0 0 -0.5681 -0.4679 -0.5642 H 0 0 0 0 0 0 1.8714 0.3897 1.0971 H 0 0 0 0 0 0 1.8337 0.4808 -0.6300 H 0 0 0 0 0 0 1.6724 -2.0987 0.9955 H 0 0 0 0 0 0 3.0399 -1.5001 0.1161 H 0 0 0 0 0 0 1.7274 -1.6937 -2.0386 H 0 0 0 0 0 0 0.3959 -2.3807 -1.1401 H 0 0 0 0 0 0 1.8809 -4.2626 -0.3845 H 0 0 0 0 0 0 3.1952 -3.5834 -1.3104 H 0 0 0 0 0 0 1.8440 -3.8782 -3.4253 H 0 0 0 0 0 0 0.5293 -4.5142 -2.4879 H 0 0 0 0 0 0 1.7260 -6.3756 -3.5235 H 0 0 0 0 0 0 1.8819 -6.4784 -1.7946 H 0 0 0 0 0 0 5.0726 -5.4104 -4.0855 H 0 0 0 0 0 0 -3.5946 3.3716 -2.0887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 M END $$$$ Lumiracoxib 3D Schrodinger Suite 2020-1. 30 31 0 0 1 0 999 V2000 -2.1318 1.3280 -0.1988 C 0 0 0 0 0 0 -0.7507 1.2939 -0.3790 C 0 0 0 0 0 0 -0.0158 0.1457 -0.0576 C 0 0 0 0 0 0 -0.6865 -0.9872 0.4474 C 0 0 0 0 0 0 -2.0775 -0.9397 0.6210 C 0 0 0 0 0 0 -2.7951 0.2111 0.3014 C 0 0 0 0 0 0 0.0350 -2.1508 0.7675 N 0 0 0 0 0 0 -0.4641 -3.3946 1.1827 C 0 0 0 0 0 0 -0.6740 -3.6414 2.5470 C 0 0 0 0 0 0 -1.1688 -4.8761 2.9678 C 0 0 0 0 0 0 -1.4540 -5.8711 2.0346 C 0 0 0 0 0 0 -1.2444 -5.6336 0.6772 C 0 0 0 0 0 0 -0.7500 -4.4013 0.2452 C 0 0 0 0 0 0 -0.5052 -4.1560 -1.4523 Cl 0 0 0 0 0 0 -0.4038 -2.6891 3.4718 F 0 0 0 0 0 0 1.4991 0.1541 -0.2991 C 0 0 0 0 0 0 1.9150 -0.5718 -1.5888 C 0 0 0 0 0 0 1.1336 -0.9192 -2.4735 O 0 0 0 0 0 0 3.2665 -0.7483 -1.6365 O 0 0 0 0 0 0 -2.6877 2.2192 -0.4502 H 0 0 0 0 0 0 -0.2516 2.1662 -0.7755 H 0 0 0 0 0 0 -2.6154 -1.7941 1.0054 H 0 0 0 0 0 0 -3.8659 0.2359 0.4400 H 0 0 0 0 0 0 1.0325 -2.1036 0.6175 H 0 0 0 0 0 0 -1.3316 -5.0626 4.0192 H 0 0 0 0 0 0 -1.8365 -6.8263 2.3631 H 0 0 0 0 0 0 -1.4667 -6.4097 -0.0407 H 0 0 0 0 0 0 2.0095 -0.2916 0.5561 H 0 0 0 0 0 0 1.8583 1.1826 -0.3579 H 0 0 0 0 0 0 3.5459 -1.1923 -2.4401 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 M END $$$$ Mebendazole 3D Schrodinger Suite 2020-1. 35 37 0 0 1 0 999 V2000 -0.5925 -0.9393 0.1019 O 0 0 0 0 0 0 0.0350 0.1215 0.0363 C 0 0 0 0 0 0 1.5369 0.0897 0.0047 C 0 0 0 0 0 0 2.2160 -0.9609 0.6432 C 0 0 0 0 0 0 3.6077 -1.0798 0.6295 C 0 0 0 0 0 0 4.3099 -0.1026 -0.0766 C 0 0 0 0 0 0 5.6457 0.1207 -0.3178 N 0 0 0 0 0 0 5.7413 1.2490 -1.0980 C 0 0 0 0 0 0 6.9992 1.6845 -1.4815 N 0 0 0 0 0 0 7.2439 2.8248 -2.2428 C 0 0 0 0 0 0 8.5755 2.9374 -2.4231 O 0 0 0 0 0 0 9.1203 4.0178 -3.1679 C 0 0 0 0 0 0 6.4098 3.6170 -2.6901 O 0 0 0 0 0 0 4.5671 1.7732 -1.3786 N 0 0 0 0 0 0 3.6605 0.9563 -0.7551 C 0 0 0 0 0 0 2.2620 1.0472 -0.7235 C 0 0 0 0 0 0 -0.7136 1.4245 0.0002 C 0 0 0 0 0 0 -2.0292 1.4521 -0.4867 C 0 0 0 0 0 0 -2.7558 2.6397 -0.4919 C 0 0 0 0 0 0 -2.1793 3.8040 0.0071 C 0 0 0 0 0 0 -0.8855 3.7887 0.5197 C 0 0 0 0 0 0 -0.1579 2.6014 0.5251 C 0 0 0 0 0 0 1.6568 -1.7136 1.1818 H 0 0 0 0 0 0 4.1061 -1.8914 1.1385 H 0 0 0 0 0 0 6.4445 -0.4124 -0.0065 H 0 0 0 0 0 0 7.7973 1.1427 -1.1846 H 0 0 0 0 0 0 10.2067 3.9353 -3.1995 H 0 0 0 0 0 0 8.7496 4.0129 -4.1940 H 0 0 0 0 0 0 8.8657 4.9756 -2.7118 H 0 0 0 0 0 0 1.7631 1.8413 -1.2605 H 0 0 0 0 0 0 -2.4969 0.5575 -0.8738 H 0 0 0 0 0 0 -3.7640 2.6567 -0.8786 H 0 0 0 0 0 0 -2.7440 4.7247 0.0052 H 0 0 0 0 0 0 -0.4503 4.6928 0.9194 H 0 0 0 0 0 0 0.8345 2.6108 0.9520 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 14 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END $$$$ Meclofenamate Sodium 3D Schrodinger Suite 2020-1. 29 30 0 0 1 0 999 V2000 -3.5118 -2.2295 0.2689 C 0 0 0 0 0 0 -2.4364 -1.1691 0.0776 C 0 0 0 0 0 0 -1.0754 -1.4708 0.2532 C 0 0 0 0 0 0 -0.1049 -0.4687 0.0661 C 0 0 0 0 0 0 -0.5055 0.8304 -0.2878 C 0 0 0 0 0 0 -1.8579 1.1184 -0.4611 C 0 0 0 0 0 0 -2.8168 0.1262 -0.2807 C 0 0 0 0 0 0 0.6432 2.1059 -0.5246 Cl 0 0 0 0 0 0 1.2591 -0.7631 0.2321 N 0 0 0 0 0 0 2.1989 -1.1893 -0.7277 C 0 0 0 0 0 0 1.7671 -1.3393 -2.0561 C 0 0 0 0 0 0 2.6398 -1.7495 -3.0568 C 0 0 0 0 0 0 3.9649 -2.0189 -2.7464 C 0 0 0 0 0 0 4.4134 -1.8775 -1.4366 C 0 0 0 0 0 0 3.5567 -1.4646 -0.3968 C 0 0 0 0 0 0 4.1323 -1.3384 0.9988 C 0 0 0 0 0 0 5.3587 -1.5479 1.1480 O 0 0 0 0 0 0 3.3792 -1.0359 1.9519 O 0 5 0 0 0 0 -0.5987 -3.0824 0.6971 Cl 0 0 0 0 0 0 -3.3414 -3.0660 -0.4097 H 0 0 0 0 0 0 -3.4790 -2.6208 1.2863 H 0 0 0 0 0 0 -4.5149 -1.8426 0.0848 H 0 0 0 0 0 0 -2.1682 2.1156 -0.7372 H 0 0 0 0 0 0 -3.8599 0.3706 -0.4207 H 0 0 0 0 0 0 1.6203 -0.6772 1.1730 H 0 0 0 0 0 0 0.7425 -1.1361 -2.3318 H 0 0 0 0 0 0 2.2876 -1.8573 -4.0720 H 0 0 0 0 0 0 4.6471 -2.3382 -3.5204 H 0 0 0 0 0 0 5.4534 -2.1003 -1.2444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END $$$$ Medroxyprogesterone acetate 3D Schrodinger Suite 2020-1. 62 65 0 0 1 0 999 V2000 -2.2580 -7.0653 -1.1802 C 0 0 0 0 0 0 -2.4531 -5.5616 -1.4749 C 0 0 1 0 0 0 -1.1654 -4.7508 -1.1902 C 0 0 0 0 0 0 -1.1852 -3.2795 -1.7029 C 0 0 1 0 0 0 -2.6203 -2.7977 -2.0702 C 0 0 1 0 0 0 -2.5927 -1.3130 -2.5240 C 0 0 0 0 0 0 -1.8703 -0.4064 -1.5154 C 0 0 0 0 0 0 -0.3858 -0.8275 -1.2273 C 0 0 2 0 0 0 -0.3626 -2.3227 -0.7776 C 0 0 1 0 0 0 -0.7855 -2.2896 0.7118 C 0 0 0 0 0 0 -0.5431 -0.8618 1.2248 C 0 0 0 0 0 0 0.1527 -0.0893 0.0646 C 0 0 1 0 0 0 1.7203 -0.1568 0.2119 C 0 0 0 0 0 0 2.2738 -1.0779 0.8141 O 0 0 0 0 0 0 2.5828 0.9488 -0.4056 C 0 0 0 0 0 0 -0.2022 1.3163 0.0099 O 0 0 0 0 0 0 -0.1723 2.1859 1.0652 C 0 0 0 0 0 0 0.1804 1.9291 2.2162 O 0 0 0 0 0 0 -0.6310 3.5832 0.6701 C 0 0 0 0 0 0 0.4719 -0.6026 -2.5081 C 0 0 0 0 0 0 -3.3852 -3.7590 -3.0770 C 0 0 2 0 0 0 -2.9012 -5.2285 -2.9040 C 0 0 0 0 0 0 -2.8632 -6.1113 -3.9354 C 0 0 0 0 0 0 -3.2147 -5.8035 -5.3156 C 0 0 0 0 0 0 -3.1594 -6.6592 -6.1963 O 0 0 0 0 0 0 -3.7278 -4.3874 -5.5939 C 0 0 0 0 0 0 -3.1750 -3.3657 -4.5775 C 0 0 0 0 0 0 -4.9016 -3.7162 -2.7469 C 0 0 0 0 0 0 -3.1671 -7.6316 -1.3861 H 0 0 0 0 0 0 -1.4496 -7.4966 -1.7716 H 0 0 0 0 0 0 -2.0090 -7.2257 -0.1307 H 0 0 0 0 0 0 -3.2407 -5.2250 -0.7982 H 0 0 0 0 0 0 -0.2510 -5.2653 -1.4901 H 0 0 0 0 0 0 -1.1597 -4.7420 -0.1004 H 0 0 0 0 0 0 -0.6566 -3.3036 -2.6576 H 0 0 0 0 0 0 -3.1553 -2.8076 -1.1184 H 0 0 0 0 0 0 -3.6128 -0.9573 -2.6729 H 0 0 0 0 0 0 -2.1226 -1.2085 -3.5002 H 0 0 0 0 0 0 -2.4631 -0.4213 -0.6008 H 0 0 0 0 0 0 -1.9095 0.6286 -1.8582 H 0 0 0 0 0 0 0.6706 -2.6759 -0.8118 H 0 0 0 0 0 0 -0.1918 -2.9999 1.2892 H 0 0 0 0 0 0 -1.8307 -2.5714 0.8453 H 0 0 0 0 0 0 0.0276 -0.8615 2.1555 H 0 0 0 0 0 0 -1.5007 -0.4014 1.4725 H 0 0 0 0 0 0 2.2341 1.2128 -1.4030 H 0 0 0 0 0 0 2.5536 1.8405 0.2196 H 0 0 0 0 0 0 3.6229 0.6293 -0.4745 H 0 0 0 0 0 0 -1.6381 3.5476 0.2544 H 0 0 0 0 0 0 -0.6398 4.2458 1.5359 H 0 0 0 0 0 0 0.0400 4.0039 -0.0789 H 0 0 0 0 0 0 1.4983 -0.9491 -2.3884 H 0 0 0 0 0 0 0.0809 -1.1390 -3.3712 H 0 0 0 0 0 0 0.5073 0.4536 -2.7768 H 0 0 0 0 0 0 -2.5139 -7.1133 -3.7402 H 0 0 0 0 0 0 -4.8126 -4.4267 -5.4983 H 0 0 0 0 0 0 -3.5088 -4.1110 -6.6255 H 0 0 0 0 0 0 -2.1093 -3.2300 -4.7722 H 0 0 0 0 0 0 -3.6397 -2.4017 -4.7871 H 0 0 0 0 0 0 -5.3173 -2.7230 -2.9207 H 0 0 0 0 0 0 -5.4781 -4.4163 -3.3521 H 0 0 0 0 0 0 -5.0991 -3.9651 -1.7034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 M END $$$$ Menaquinone 4 3D Schrodinger Suite 2020-1. 73 74 0 0 1 0 999 V2000 0.6158 5.1304 -3.8026 O 0 0 0 0 0 0 -0.3488 5.0576 -4.5698 C 0 0 0 0 0 0 -1.2654 3.8862 -4.6748 C 0 0 0 0 0 0 -0.8953 2.7557 -3.6920 C 0 0 0 0 0 0 -1.1655 3.0729 -2.2245 C 0 0 0 0 0 0 -2.2038 2.6667 -1.4611 C 0 0 0 0 0 0 -3.3621 1.8146 -1.9638 C 0 0 0 0 0 0 -2.3025 3.0728 0.0069 C 0 0 0 0 0 0 -2.0549 1.9316 1.0128 C 0 0 0 0 0 0 -0.6528 1.3416 0.9359 C 0 0 0 0 0 0 -0.2844 0.0917 0.5766 C 0 0 0 0 0 0 -1.2468 -1.0083 0.1426 C 0 0 0 0 0 0 1.1866 -0.3104 0.5508 C 0 0 0 0 0 0 1.5920 -1.3080 1.6504 C 0 0 0 0 0 0 3.0785 -1.6288 1.6428 C 0 0 0 0 0 0 3.6885 -2.7541 1.2090 C 0 0 0 0 0 0 2.9645 -3.9514 0.6025 C 0 0 0 0 0 0 5.2035 -2.9058 1.3047 C 0 0 0 0 0 0 5.9311 -2.8590 -0.0512 C 0 0 0 0 0 0 7.4453 -2.9199 0.0752 C 0 0 0 0 0 0 8.3273 -1.9065 -0.0642 C 0 0 0 0 0 0 7.9473 -0.4580 -0.3395 C 0 0 0 0 0 0 9.8230 -2.1403 0.0665 C 0 0 0 0 0 0 -2.3144 3.8289 -5.5530 C 0 0 0 0 0 0 -3.2340 2.6105 -5.7268 C 0 0 0 0 0 0 -2.6745 4.9305 -6.4856 C 0 0 0 0 0 0 -1.7727 6.1291 -6.3987 C 0 0 0 0 0 0 -2.0232 7.2287 -7.2387 C 0 0 0 0 0 0 -1.2195 8.3641 -7.2012 C 0 0 0 0 0 0 -0.1471 8.4222 -6.3206 C 0 0 0 0 0 0 0.1171 7.3450 -5.4799 C 0 0 0 0 0 0 -0.6832 6.1888 -5.5013 C 0 0 0 0 0 0 -3.6272 4.9063 -7.2708 O 0 0 0 0 0 0 0.1685 2.5296 -3.7873 H 0 0 0 0 0 0 -1.3593 1.8086 -3.9418 H 0 0 0 0 0 0 -0.4072 3.6875 -1.7607 H 0 0 0 0 0 0 -3.3622 0.8432 -1.4711 H 0 0 0 0 0 0 -4.3115 2.3069 -1.7526 H 0 0 0 0 0 0 -3.3290 1.6335 -3.0348 H 0 0 0 0 0 0 -3.2900 3.5032 0.1787 H 0 0 0 0 0 0 -1.5988 3.8816 0.2129 H 0 0 0 0 0 0 -2.8249 1.1706 0.9074 H 0 0 0 0 0 0 -2.1802 2.3215 2.0233 H 0 0 0 0 0 0 0.1243 2.0393 1.2143 H 0 0 0 0 0 0 -1.2449 -1.8206 0.8694 H 0 0 0 0 0 0 -2.2761 -0.6755 0.0379 H 0 0 0 0 0 0 -0.9440 -1.4130 -0.8236 H 0 0 0 0 0 0 1.8105 0.5818 0.6347 H 0 0 0 0 0 0 1.4125 -0.7296 -0.4311 H 0 0 0 0 0 0 0.9958 -2.2151 1.5776 H 0 0 0 0 0 0 1.3553 -0.8902 2.6297 H 0 0 0 0 0 0 3.6948 -0.8385 2.0475 H 0 0 0 0 0 0 3.1107 -4.8334 1.2263 H 0 0 0 0 0 0 1.8926 -3.8036 0.4921 H 0 0 0 0 0 0 3.3516 -4.1684 -0.3925 H 0 0 0 0 0 0 5.4280 -3.8421 1.8181 H 0 0 0 0 0 0 5.6063 -2.1191 1.9455 H 0 0 0 0 0 0 5.6242 -1.9728 -0.6048 H 0 0 0 0 0 0 5.6264 -3.7024 -0.6713 H 0 0 0 0 0 0 7.8295 -3.9071 0.2910 H 0 0 0 0 0 0 8.2620 -0.1736 -1.3439 H 0 0 0 0 0 0 6.8785 -0.2678 -0.2603 H 0 0 0 0 0 0 8.4410 0.2036 0.3731 H 0 0 0 0 0 0 10.3323 -1.8626 -0.8568 H 0 0 0 0 0 0 10.2326 -1.5440 0.8825 H 0 0 0 0 0 0 10.0563 -3.1860 0.2719 H 0 0 0 0 0 0 -3.4694 2.4186 -6.7754 H 0 0 0 0 0 0 -2.8116 1.6759 -5.3709 H 0 0 0 0 0 0 -4.1741 2.7747 -5.1989 H 0 0 0 0 0 0 -2.8482 7.2183 -7.9371 H 0 0 0 0 0 0 -1.4288 9.1975 -7.8555 H 0 0 0 0 0 0 0.4799 9.3010 -6.2883 H 0 0 0 0 0 0 0.9595 7.4255 -4.8072 H 0 0 0 0 0 0 1 2 2 0 0 0 2 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 2 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 19 59 1 0 0 0 20 21 2 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 61 1 0 0 0 22 62 1 0 0 0 22 63 1 0 0 0 23 64 1 0 0 0 23 65 1 0 0 0 23 66 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 67 1 0 0 0 25 68 1 0 0 0 25 69 1 0 0 0 26 27 1 0 0 0 26 33 2 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 70 1 0 0 0 29 30 2 0 0 0 29 71 1 0 0 0 30 31 1 0 0 0 30 72 1 0 0 0 31 32 2 0 0 0 31 73 1 0 0 0 M END $$$$ Mevastatin 3D Schrodinger Suite 2020-1. 62 64 0 0 1 0 999 V2000 -1.6991 2.6039 -2.1506 C 0 0 0 0 0 0 -2.2807 1.4790 -1.2730 C 0 0 0 0 0 0 -1.8833 1.5163 0.2284 C 0 0 2 0 0 0 -2.4747 2.7470 0.9538 C 0 0 0 0 0 0 -0.3631 1.3597 0.4499 C 0 0 0 0 0 0 0.3121 2.2115 1.0337 O 0 0 0 0 0 0 0.1096 0.2022 -0.0696 O 0 0 0 0 0 0 1.4955 -0.1351 -0.0253 C 0 0 1 0 0 0 1.8134 -1.0266 1.1902 C 0 0 0 0 0 0 3.3290 -1.2953 1.2982 C 0 0 0 0 0 0 3.9408 -1.6038 -0.0650 C 0 0 0 0 0 0 3.3255 -1.4209 -1.2556 C 0 0 0 0 0 0 1.8985 -0.8450 -1.3473 C 0 0 2 0 0 0 1.7188 0.0068 -2.6526 C 0 0 2 0 0 0 2.1774 -0.7767 -3.9348 C 0 0 2 0 0 0 3.5066 -1.4947 -3.7104 C 0 0 0 0 0 0 4.0100 -1.7574 -2.4924 C 0 0 0 0 0 0 2.2102 0.0475 -5.2375 C 0 0 0 0 0 0 2.2416 1.4746 -2.5551 C 0 0 0 0 0 0 3.7609 1.6652 -2.3572 C 0 0 0 0 0 0 4.1976 3.1435 -2.3104 C 0 0 1 0 0 0 5.6518 3.3097 -1.8048 C 0 0 0 0 0 0 6.2498 4.6504 -2.2325 C 0 0 2 0 0 0 6.0758 4.8248 -3.7425 C 0 0 0 0 0 0 4.6065 4.7249 -4.1749 C 0 0 0 0 0 0 4.0692 5.3886 -5.0583 O 0 0 0 0 0 0 3.7971 3.8513 -3.5007 O 0 0 0 0 0 0 7.6123 4.7412 -1.8746 O 0 0 0 0 0 0 -2.0303 2.4963 -3.1837 H 0 0 0 0 0 0 -2.0200 3.5870 -1.8064 H 0 0 0 0 0 0 -0.6096 2.5893 -2.1560 H 0 0 0 0 0 0 -1.9937 0.5182 -1.7036 H 0 0 0 0 0 0 -3.3685 1.5080 -1.3505 H 0 0 0 0 0 0 -2.3301 0.6383 0.6964 H 0 0 0 0 0 0 -2.3295 2.6778 2.0328 H 0 0 0 0 0 0 -2.0158 3.6788 0.6205 H 0 0 0 0 0 0 -3.5480 2.8285 0.7792 H 0 0 0 0 0 0 2.0910 0.7755 0.0589 H 0 0 0 0 0 0 1.3048 -1.9860 1.0793 H 0 0 0 0 0 0 1.4578 -0.5689 2.1142 H 0 0 0 0 0 0 3.5079 -2.1183 1.9909 H 0 0 0 0 0 0 3.8371 -0.4301 1.7258 H 0 0 0 0 0 0 4.9481 -1.9965 -0.0720 H 0 0 0 0 0 0 1.2470 -1.7155 -1.4504 H 0 0 0 0 0 0 0.6402 0.1301 -2.7705 H 0 0 0 0 0 0 1.4478 -1.5714 -4.0998 H 0 0 0 0 0 0 4.0888 -1.7998 -4.5682 H 0 0 0 0 0 0 4.9703 -2.2508 -2.4409 H 0 0 0 0 0 0 2.3667 -0.5944 -6.1054 H 0 0 0 0 0 0 1.2688 0.5758 -5.3919 H 0 0 0 0 0 0 3.0110 0.7878 -5.2326 H 0 0 0 0 0 0 1.7236 1.9881 -1.7457 H 0 0 0 0 0 0 1.9279 2.0170 -3.4470 H 0 0 0 0 0 0 4.3100 1.1599 -3.1516 H 0 0 0 0 0 0 4.0599 1.1877 -1.4244 H 0 0 0 0 0 0 3.5860 3.6062 -1.5342 H 0 0 0 0 0 0 6.2719 2.5020 -2.1984 H 0 0 0 0 0 0 5.6781 3.2167 -0.7181 H 0 0 0 0 0 0 5.7452 5.4617 -1.7042 H 0 0 0 0 0 0 6.6343 4.0627 -4.2864 H 0 0 0 0 0 0 6.4600 5.7947 -4.0601 H 0 0 0 0 0 0 8.0925 4.0403 -2.3213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 62 1 0 0 0 M END $$$$ Monomethyl auristatin E 3D Schrodinger Suite 2020-1. 118119 0 0 1 0 999 V2000 -2.0598 -2.9568 1.0618 C 0 0 0 0 0 0 -1.2302 -1.9123 0.2950 C 0 0 0 0 0 0 -1.4972 -0.4327 0.6881 C 0 0 2 0 0 0 -2.9960 -0.0718 0.5288 C 0 0 0 0 0 0 -0.5749 0.5777 -0.0896 C 0 0 2 0 0 0 0.9632 0.2618 -0.0698 C 0 0 2 0 0 0 1.6046 0.2352 1.3443 C 0 0 0 0 0 0 3.1225 -0.0475 1.3747 C 0 0 0 0 0 0 3.6261 -0.7005 0.4585 O 0 0 0 0 0 0 3.8602 0.4480 2.4017 N 0 0 0 0 0 0 3.2801 1.0654 3.6016 C 0 0 0 0 0 0 4.3206 0.7340 4.6663 C 0 0 0 0 0 0 5.6376 0.8214 3.9228 C 0 0 0 0 0 0 5.3278 0.3006 2.5078 C 0 0 2 0 0 0 6.1483 0.9998 1.3727 C 0 0 2 0 0 0 7.6959 0.8987 1.5295 C 0 0 2 0 0 0 8.4444 1.5875 0.3651 C 0 0 0 0 0 0 8.1705 -0.5617 1.6810 C 0 0 0 0 0 0 8.0727 -1.3465 0.7362 O 0 0 0 0 0 0 8.6632 -0.9095 2.8841 N 0 0 0 0 0 0 9.1365 -2.2439 3.2742 C 0 0 2 0 0 0 7.9650 -3.2497 3.3864 C 0 0 0 0 0 0 10.0076 -2.1759 4.5625 C 0 0 2 0 0 0 10.7029 -3.5000 4.9002 C 0 0 0 0 0 0 10.2180 -4.3432 5.9090 C 0 0 0 0 0 0 10.8633 -5.5452 6.1869 C 0 0 0 0 0 0 11.9919 -5.9079 5.4560 C 0 0 0 0 0 0 12.4800 -5.0802 4.4478 C 0 0 0 0 0 0 11.8345 -3.8783 4.1696 C 0 0 0 0 0 0 9.2766 -1.6167 5.6450 O 0 0 0 0 0 0 5.8012 2.3884 1.3546 O 0 0 0 0 0 0 5.0793 2.8282 0.2113 C 0 0 0 0 0 0 1.6894 1.2161 -0.8516 O 0 0 0 0 0 0 1.7103 0.9696 -2.2519 C 0 0 0 0 0 0 -0.8710 2.0271 0.1234 N 0 0 0 0 0 0 -0.9857 2.7914 -1.1277 C 0 0 0 0 0 0 -0.9161 2.6147 1.3562 C 0 0 0 0 0 0 -0.8636 1.9682 2.4047 O 0 0 0 0 0 0 -1.0018 4.1684 1.4999 C 0 0 2 0 0 0 0.3048 4.7409 2.1523 C 0 0 0 0 0 0 1.5655 4.5007 1.2950 C 0 0 0 0 0 0 0.5739 4.3383 3.6203 C 0 0 0 0 0 0 -2.1863 4.5438 2.2778 N 0 0 0 0 0 0 -3.4542 4.4341 1.8429 C 0 0 0 0 0 0 -3.7582 4.1084 0.6927 O 0 0 0 0 0 0 -4.5560 4.7520 2.8919 C 0 0 2 0 0 0 -5.2508 3.4267 3.3579 C 0 0 0 0 0 0 -4.2945 2.4540 4.0800 C 0 0 0 0 0 0 -6.0456 2.6690 2.2702 C 0 0 0 0 0 0 -5.5129 5.7307 2.3177 N 0 0 2 0 0 0 -5.0128 7.0993 2.2792 C 0 0 0 0 0 0 -1.7246 -3.9662 0.8219 H 0 0 0 0 0 0 -1.9633 -2.8261 2.1402 H 0 0 0 0 0 0 -3.1180 -2.9031 0.8068 H 0 0 0 0 0 0 -1.3896 -2.0448 -0.7760 H 0 0 0 0 0 0 -0.1845 -2.1575 0.4764 H 0 0 0 0 0 0 -1.2704 -0.3632 1.7511 H 0 0 0 0 0 0 -3.3206 -0.1745 -0.5071 H 0 0 0 0 0 0 -3.6351 -0.7058 1.1424 H 0 0 0 0 0 0 -3.2097 0.9510 0.8380 H 0 0 0 0 0 0 -0.8595 0.3806 -1.1233 H 0 0 0 0 0 0 1.1323 -0.7221 -0.5114 H 0 0 0 0 0 0 1.1078 -0.5087 1.9667 H 0 0 0 0 0 0 1.4332 1.2000 1.8118 H 0 0 0 0 0 0 2.3128 0.6489 3.8862 H 0 0 0 0 0 0 3.2337 2.1473 3.4680 H 0 0 0 0 0 0 4.1655 -0.2815 5.0356 H 0 0 0 0 0 0 4.2624 1.4009 5.5270 H 0 0 0 0 0 0 6.4484 0.2733 4.4031 H 0 0 0 0 0 0 5.9430 1.8687 3.8887 H 0 0 0 0 0 0 5.5289 -0.7707 2.4549 H 0 0 0 0 0 0 5.8933 0.5262 0.4215 H 0 0 0 0 0 0 7.9718 1.4408 2.4365 H 0 0 0 0 0 0 9.5266 1.5193 0.4871 H 0 0 0 0 0 0 8.1945 1.1402 -0.5984 H 0 0 0 0 0 0 8.1993 2.6485 0.3083 H 0 0 0 0 0 0 8.7467 -0.1893 3.5860 H 0 0 0 0 0 0 9.7913 -2.5950 2.4729 H 0 0 0 0 0 0 8.3159 -4.2313 3.7045 H 0 0 0 0 0 0 7.2280 -2.9277 4.1231 H 0 0 0 0 0 0 7.4638 -3.3992 2.4298 H 0 0 0 0 0 0 10.8110 -1.4571 4.3884 H 0 0 0 0 0 0 9.3391 -4.0755 6.4770 H 0 0 0 0 0 0 10.4890 -6.1941 6.9650 H 0 0 0 0 0 0 12.4919 -6.8405 5.6720 H 0 0 0 0 0 0 13.3545 -5.3695 3.8839 H 0 0 0 0 0 0 12.2156 -3.2407 3.3848 H 0 0 0 0 0 0 8.7462 -0.8895 5.3120 H 0 0 0 0 0 0 4.8803 3.8962 0.2966 H 0 0 0 0 0 0 5.6508 2.6658 -0.7035 H 0 0 0 0 0 0 4.1202 2.3199 0.1177 H 0 0 0 0 0 0 2.2504 1.7735 -2.7515 H 0 0 0 0 0 0 2.2241 0.0341 -2.4773 H 0 0 0 0 0 0 0.7071 0.9280 -2.6766 H 0 0 0 0 0 0 -1.6759 3.6298 -1.0542 H 0 0 0 0 0 0 -0.0103 3.1635 -1.4419 H 0 0 0 0 0 0 -1.3853 2.1735 -1.9321 H 0 0 0 0 0 0 -1.0985 4.6790 0.5453 H 0 0 0 0 0 0 0.1693 5.8238 2.1727 H 0 0 0 0 0 0 1.8210 3.4433 1.2302 H 0 0 0 0 0 0 1.4245 4.8691 0.2786 H 0 0 0 0 0 0 2.4298 5.0172 1.7133 H 0 0 0 0 0 0 0.8572 3.2904 3.7145 H 0 0 0 0 0 0 1.3938 4.9250 4.0356 H 0 0 0 0 0 0 -0.2972 4.5099 4.2525 H 0 0 0 0 0 0 -2.0138 4.8276 3.2310 H 0 0 0 0 0 0 -4.0902 5.1861 3.7807 H 0 0 0 0 0 0 -5.9855 3.7257 4.1074 H 0 0 0 0 0 0 -3.5470 2.0415 3.4020 H 0 0 0 0 0 0 -3.7677 2.9516 4.8946 H 0 0 0 0 0 0 -4.8418 1.6142 4.5091 H 0 0 0 0 0 0 -5.3939 2.2488 1.5045 H 0 0 0 0 0 0 -6.6027 1.8393 2.7060 H 0 0 0 0 0 0 -6.7682 3.3186 1.7763 H 0 0 0 0 0 0 -6.3690 5.7244 2.8535 H 0 0 0 0 0 0 -5.7686 7.7568 1.8496 H 0 0 0 0 0 0 -4.7829 7.4580 3.2831 H 0 0 0 0 0 0 -4.1136 7.1773 1.6672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 52 1 0 0 0 1 53 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 55 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 57 1 0 0 0 4 58 1 0 0 0 4 59 1 0 0 0 4 60 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 61 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 62 1 0 0 0 7 8 1 0 0 0 7 63 1 0 0 0 7 64 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 65 1 0 0 0 11 66 1 0 0 0 12 13 1 0 0 0 12 67 1 0 0 0 12 68 1 0 0 0 13 14 1 0 0 0 13 69 1 0 0 0 13 70 1 0 0 0 14 15 1 0 0 0 14 71 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 72 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 73 1 0 0 0 17 74 1 0 0 0 17 75 1 0 0 0 17 76 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 77 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 78 1 0 0 0 22 79 1 0 0 0 22 80 1 0 0 0 22 81 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 82 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 83 1 0 0 0 26 27 2 0 0 0 26 84 1 0 0 0 27 28 1 0 0 0 27 85 1 0 0 0 28 29 2 0 0 0 28 86 1 0 0 0 29 87 1 0 0 0 30 88 1 0 0 0 31 32 1 0 0 0 32 89 1 0 0 0 32 90 1 0 0 0 32 91 1 0 0 0 33 34 1 0 0 0 34 92 1 0 0 0 34 93 1 0 0 0 34 94 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 95 1 0 0 0 36 96 1 0 0 0 36 97 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 43 1 0 0 0 39 98 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 99 1 0 0 0 41100 1 0 0 0 41101 1 0 0 0 41102 1 0 0 0 42103 1 0 0 0 42104 1 0 0 0 42105 1 0 0 0 43 44 1 0 0 0 43106 1 0 0 0 44 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 46 50 1 0 0 0 46107 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47108 1 0 0 0 48109 1 0 0 0 48110 1 0 0 0 48111 1 0 0 0 49112 1 0 0 0 49113 1 0 0 0 49114 1 0 0 0 50 51 1 0 0 0 50115 1 0 0 0 51116 1 0 0 0 51117 1 0 0 0 51118 1 0 0 0 M END $$$$ Nicardipine HCl 3D Schrodinger Suite 2020-1. 64 66 0 0 1 0 999 V2000 -3.6101 0.8861 0.6273 C 0 0 0 0 0 0 -2.2111 0.5772 0.0941 C 0 0 0 0 0 0 -1.4098 -0.4862 0.3897 C 0 0 0 0 0 0 0.0017 -0.6406 -0.2566 C 0 0 2 0 0 0 0.4349 0.6730 -0.9855 C 0 0 0 0 0 0 -0.4541 1.6868 -1.1962 C 0 0 0 0 0 0 -1.7302 1.6025 -0.6875 N 0 0 0 0 0 0 -0.2094 3.0154 -1.9100 C 0 0 0 0 0 0 1.8451 0.7449 -1.4797 C 0 0 0 0 0 0 2.2985 1.6803 -2.1441 O 0 0 0 0 0 0 2.5982 -0.3255 -1.1261 O 0 0 0 0 0 0 3.9858 -0.4044 -1.4343 C 0 0 0 0 0 0 4.5193 -1.8326 -1.1912 C 0 0 0 0 0 0 4.1992 -2.3894 0.1301 N 0 0 1 0 0 0 4.6675 -3.7748 0.1805 C 0 0 0 0 0 0 4.7712 -1.6092 1.2365 C 0 0 0 0 0 0 4.2326 -2.0168 2.6060 C 0 0 0 0 0 0 5.1236 -2.2866 3.6482 C 0 0 0 0 0 0 4.6387 -2.6246 4.9094 C 0 0 0 0 0 0 3.2637 -2.6779 5.1292 C 0 0 0 0 0 0 2.3688 -2.3905 4.1009 C 0 0 0 0 0 0 2.8538 -2.0531 2.8407 C 0 0 0 0 0 0 0.1121 -1.8973 -1.1472 C 0 0 0 0 0 0 0.7776 -3.0454 -0.6959 C 0 0 0 0 0 0 0.8860 -4.1899 -1.4989 C 0 0 0 0 0 0 0.3282 -4.1597 -2.7852 C 0 0 0 0 0 0 -0.3293 -3.0216 -3.2488 C 0 0 0 0 0 0 -0.4389 -1.8976 -2.4334 C 0 0 0 0 0 0 1.5688 -5.4048 -0.9950 N 0 3 0 0 0 0 1.8305 -6.3030 -1.7903 O 0 0 0 0 0 0 1.8427 -5.4715 0.2002 O 0 5 0 0 0 0 -1.8858 -1.6148 1.2365 C 0 0 0 0 0 0 -3.0767 -1.8875 1.4105 O 0 0 0 0 0 0 -0.8762 -2.3317 1.7894 O 0 0 0 0 0 0 -1.1376 -3.4684 2.6000 C 0 0 0 0 0 0 -3.8036 0.4365 1.5997 H 0 0 0 0 0 0 -3.7565 1.9589 0.7658 H 0 0 0 0 0 0 -4.3654 0.5333 -0.0755 H 0 0 0 0 0 0 0.7443 -0.8303 0.5203 H 0 0 0 0 0 0 -2.3830 2.3249 -0.9549 H 0 0 0 0 0 0 0.6693 3.5183 -1.5055 H 0 0 0 0 0 0 -0.0569 2.8477 -2.9767 H 0 0 0 0 0 0 -1.0434 3.7119 -1.8026 H 0 0 0 0 0 0 4.5338 0.3231 -0.8348 H 0 0 0 0 0 0 4.1538 -0.1400 -2.4797 H 0 0 0 0 0 0 5.5988 -1.8472 -1.3522 H 0 0 0 0 0 0 4.0834 -2.4812 -1.9532 H 0 0 0 0 0 0 4.3680 -4.2574 1.1114 H 0 0 0 0 0 0 4.2397 -4.3598 -0.6345 H 0 0 0 0 0 0 5.7543 -3.8341 0.1028 H 0 0 0 0 0 0 4.5432 -0.5494 1.1267 H 0 0 0 0 0 0 5.8608 -1.6773 1.2157 H 0 0 0 0 0 0 6.1902 -2.2397 3.4833 H 0 0 0 0 0 0 5.3253 -2.8415 5.7143 H 0 0 0 0 0 0 2.8878 -2.9383 6.1077 H 0 0 0 0 0 0 1.3044 -2.4243 4.2809 H 0 0 0 0 0 0 2.1591 -1.8213 2.0481 H 0 0 0 0 0 0 1.2153 -3.0471 0.2913 H 0 0 0 0 0 0 0.3935 -5.0219 -3.4329 H 0 0 0 0 0 0 -0.7578 -3.0118 -4.2400 H 0 0 0 0 0 0 -0.9545 -1.0236 -2.8038 H 0 0 0 0 0 0 -0.1971 -3.9173 2.9193 H 0 0 0 0 0 0 -1.7042 -3.1923 3.4902 H 0 0 0 0 0 0 -1.7014 -4.2216 2.0480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M CHG 2 29 1 31 -1 M END $$$$ Nilvadipine 3D Schrodinger Suite 2020-1. 47 48 0 0 1 0 999 V2000 -0.2251 2.7512 -0.2313 C 0 0 0 0 0 0 -0.7496 1.3287 -0.0352 C 0 0 0 0 0 0 -0.0350 0.1673 0.0548 C 0 0 0 0 0 0 -0.7432 -1.2195 0.2210 C 0 0 2 0 0 0 -2.2893 -1.0684 0.1271 C 0 0 0 0 0 0 -2.8837 0.1501 0.0247 C 0 0 0 0 0 0 -2.1266 1.2938 -0.0426 N 0 0 0 0 0 0 -4.2972 0.3634 -0.0603 C 0 0 0 0 0 0 -5.4345 0.5658 -0.1372 N 0 0 0 0 0 0 -3.0961 -2.3087 0.2045 C 0 0 0 0 0 0 -4.1916 -2.3694 0.7697 O 0 0 0 0 0 0 -2.4994 -3.3650 -0.3986 O 0 0 0 0 0 0 -3.1124 -4.6464 -0.4017 C 0 0 0 0 0 0 -0.2864 -2.0178 1.4599 C 0 0 0 0 0 0 0.1982 -3.3266 1.3339 C 0 0 0 0 0 0 0.6417 -4.0500 2.4514 C 0 0 0 0 0 0 0.5878 -3.4335 3.7104 C 0 0 0 0 0 0 0.1069 -2.1325 3.8469 C 0 0 0 0 0 0 -0.3269 -1.4273 2.7271 C 0 0 0 0 0 0 1.1594 -5.4320 2.3035 N 0 3 0 0 0 0 1.5242 -6.0341 3.3094 O 0 0 0 0 0 0 1.2053 -5.9254 1.1799 O 0 5 0 0 0 0 1.4566 0.1627 0.0976 C 0 0 0 0 0 0 2.1432 1.1553 0.3515 O 0 0 0 0 0 0 1.9966 -1.0647 -0.1393 O 0 0 0 0 0 0 3.3936 -1.3321 -0.0261 C 0 0 0 0 0 0 3.6730 -2.6323 -0.7943 C 0 0 0 0 0 0 3.8108 -1.4485 1.4536 C 0 0 0 0 0 0 -0.0953 3.2403 0.7344 H 0 0 0 0 0 0 0.7213 2.7834 -0.7685 H 0 0 0 0 0 0 -0.9165 3.3555 -0.8213 H 0 0 0 0 0 0 -0.4034 -1.8382 -0.6127 H 0 0 0 0 0 0 -2.6161 2.1754 -0.1011 H 0 0 0 0 0 0 -2.4793 -5.3580 -0.9317 H 0 0 0 0 0 0 -3.2570 -5.0129 0.6157 H 0 0 0 0 0 0 -4.0819 -4.6160 -0.9008 H 0 0 0 0 0 0 0.2360 -3.7797 0.3536 H 0 0 0 0 0 0 0.9208 -3.9578 4.5943 H 0 0 0 0 0 0 0.0724 -1.6695 4.8220 H 0 0 0 0 0 0 -0.6935 -0.4178 2.8442 H 0 0 0 0 0 0 3.9591 -0.5283 -0.5013 H 0 0 0 0 0 0 4.7317 -2.8905 -0.7577 H 0 0 0 0 0 0 3.1110 -3.4704 -0.3788 H 0 0 0 0 0 0 3.3966 -2.5353 -1.8446 H 0 0 0 0 0 0 4.8708 -1.6866 1.5443 H 0 0 0 0 0 0 3.6422 -0.5155 1.9918 H 0 0 0 0 0 0 3.2489 -2.2312 1.9651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 3 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M CHG 2 20 1 22 -1 M END $$$$ Nimodipine 3D Schrodinger Suite 2020-1. 56 57 0 0 1 0 999 V2000 -0.0611 2.7052 -0.0935 C 0 0 0 0 0 0 -0.6389 1.2987 0.0651 C 0 0 0 0 0 0 0.0297 0.1099 0.1050 C 0 0 0 0 0 0 -0.7333 -1.2467 0.2503 C 0 0 2 0 0 0 -2.2756 -1.0428 0.1120 C 0 0 0 0 0 0 -2.8267 0.2047 0.0777 C 0 0 0 0 0 0 -2.0145 1.3149 0.0634 N 0 0 0 0 0 0 -4.3005 0.5850 -0.0663 C 0 0 0 0 0 0 -3.1198 -2.2725 0.1355 C 0 0 0 0 0 0 -4.3164 -2.2797 0.4353 O 0 0 0 0 0 0 -2.4349 -3.4058 -0.1849 O 0 0 0 0 0 0 -3.0561 -4.6912 -0.2364 C 0 0 0 0 0 0 -1.9537 -5.7513 -0.0923 C 0 0 0 0 0 0 -3.8533 -4.8674 -1.5438 C 0 0 0 0 0 0 -0.3473 -2.0159 1.5311 C 0 0 0 0 0 0 0.2592 -3.2770 1.4602 C 0 0 0 0 0 0 0.6154 -3.9807 2.6205 C 0 0 0 0 0 0 0.3514 -3.3916 3.8661 C 0 0 0 0 0 0 -0.2494 -2.1367 3.9481 C 0 0 0 0 0 0 -0.5976 -1.4522 2.7864 C 0 0 0 0 0 0 1.2559 -5.3152 2.5308 N 0 3 0 0 0 0 1.5712 -5.8868 3.5706 O 0 0 0 0 0 0 1.4486 -5.8024 1.4203 O 0 5 0 0 0 0 1.5217 0.0473 0.1220 C 0 0 0 0 0 0 2.2512 1.0146 0.3555 O 0 0 0 0 0 0 2.0104 -1.1942 -0.1188 O 0 0 0 0 0 0 3.4076 -1.4606 -0.1158 C 0 0 0 0 0 0 3.6639 -2.9675 -0.2368 C 0 0 0 0 0 0 3.2202 -3.4181 -1.5090 O 0 0 0 0 0 0 3.3805 -4.8148 -1.7010 C 0 0 0 0 0 0 0.8487 2.7181 -0.6915 H 0 0 0 0 0 0 -0.7570 3.3736 -0.6038 H 0 0 0 0 0 0 0.1571 3.1343 0.8846 H 0 0 0 0 0 0 -0.4006 -1.9085 -0.5525 H 0 0 0 0 0 0 -2.4645 2.2166 0.1254 H 0 0 0 0 0 0 -4.8713 -0.1516 -0.6293 H 0 0 0 0 0 0 -4.7557 0.7018 0.9174 H 0 0 0 0 0 0 -4.4226 1.5261 -0.6056 H 0 0 0 0 0 0 -3.7333 -4.8014 0.6127 H 0 0 0 0 0 0 -2.3669 -6.7590 -0.1430 H 0 0 0 0 0 0 -1.2019 -5.6586 -0.8774 H 0 0 0 0 0 0 -1.4451 -5.6583 0.8675 H 0 0 0 0 0 0 -4.3041 -5.8588 -1.5979 H 0 0 0 0 0 0 -4.6629 -4.1410 -1.6186 H 0 0 0 0 0 0 -3.2146 -4.7434 -2.4191 H 0 0 0 0 0 0 0.4550 -3.7104 0.4897 H 0 0 0 0 0 0 0.6102 -3.9023 4.7822 H 0 0 0 0 0 0 -0.4451 -1.6940 4.9135 H 0 0 0 0 0 0 -1.0629 -0.4799 2.8610 H 0 0 0 0 0 0 3.7947 -1.1436 0.8541 H 0 0 0 0 0 0 3.9781 -0.8907 -0.8505 H 0 0 0 0 0 0 3.1416 -3.4956 0.5633 H 0 0 0 0 0 0 4.7291 -3.1679 -0.1099 H 0 0 0 0 0 0 3.0385 -5.0857 -2.6998 H 0 0 0 0 0 0 4.4264 -5.1133 -1.6138 H 0 0 0 0 0 0 2.7918 -5.3850 -0.9812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 2 21 1 23 -1 M END $$$$ Nisoldipine 3D Schrodinger Suite 2020-1. 52 53 0 0 1 0 999 V2000 -4.3554 0.4846 0.3132 C 0 0 0 0 0 0 -2.8805 0.1529 0.0878 C 0 0 0 0 0 0 -2.3013 -1.0754 -0.0407 C 0 0 0 0 0 0 -0.7606 -1.2232 -0.2413 C 0 0 2 0 0 0 -0.0238 0.1460 -0.0852 C 0 0 0 0 0 0 -0.7235 1.3104 0.0426 C 0 0 0 0 0 0 -2.0975 1.2843 0.1197 N 0 0 0 0 0 0 -0.1789 2.7270 0.2235 C 0 0 0 0 0 0 1.4639 0.1320 -0.1872 C 0 0 0 0 0 0 2.1442 1.1187 -0.4798 O 0 0 0 0 0 0 2.0051 -1.0868 0.0519 O 0 0 0 0 0 0 3.4093 -1.3073 -0.0198 C 0 0 0 0 0 0 3.7279 -2.8056 0.1572 C 0 0 0 0 0 0 3.2134 -3.3643 1.4982 C 0 0 0 0 0 0 5.2345 -3.0662 -0.0094 C 0 0 0 0 0 0 -0.3337 -2.0541 -1.4809 C 0 0 0 0 0 0 0.2402 -3.3222 -1.2945 C 0 0 0 0 0 0 0.6803 -4.0791 -2.3777 C 0 0 0 0 0 0 0.5591 -3.5781 -3.6698 C 0 0 0 0 0 0 -0.0061 -2.3224 -3.8765 C 0 0 0 0 0 0 -0.4597 -1.5568 -2.7967 C 0 0 0 0 0 0 -1.0444 -0.2385 -3.0799 N 0 3 0 0 0 0 -0.2832 0.6536 -3.4385 O 0 0 0 0 0 0 -2.2599 -0.1161 -2.9789 O 0 5 0 0 0 0 -3.1171 -2.3185 -0.1044 C 0 0 0 0 0 0 -4.3015 -2.3435 -0.4501 O 0 0 0 0 0 0 -2.4263 -3.4318 0.2429 O 0 0 0 0 0 0 -3.0403 -4.7129 0.2277 C 0 0 0 0 0 0 -4.9020 -0.3218 0.7993 H 0 0 0 0 0 0 -4.4736 1.3543 0.9621 H 0 0 0 0 0 0 -4.8378 0.7081 -0.6387 H 0 0 0 0 0 0 -0.4121 -1.8352 0.5937 H 0 0 0 0 0 0 -2.5751 2.1739 0.1095 H 0 0 0 0 0 0 0.7866 2.7475 0.7262 H 0 0 0 0 0 0 -0.0788 3.2148 -0.7464 H 0 0 0 0 0 0 -0.8426 3.3374 0.8385 H 0 0 0 0 0 0 3.9150 -0.7170 0.7463 H 0 0 0 0 0 0 3.7765 -0.9691 -0.9903 H 0 0 0 0 0 0 3.2202 -3.3463 -0.6432 H 0 0 0 0 0 0 3.6741 -2.8543 2.3452 H 0 0 0 0 0 0 2.1328 -3.2508 1.5911 H 0 0 0 0 0 0 3.4328 -4.4283 1.5923 H 0 0 0 0 0 0 5.8158 -2.5513 0.7564 H 0 0 0 0 0 0 5.4622 -4.1305 0.0613 H 0 0 0 0 0 0 5.5899 -2.7230 -0.9819 H 0 0 0 0 0 0 0.3589 -3.7268 -0.3000 H 0 0 0 0 0 0 1.1219 -5.0509 -2.2136 H 0 0 0 0 0 0 0.9039 -4.1611 -4.5111 H 0 0 0 0 0 0 -0.0955 -1.9422 -4.8840 H 0 0 0 0 0 0 -2.3209 -5.4704 0.5385 H 0 0 0 0 0 0 -3.8888 -4.7483 0.9123 H 0 0 0 0 0 0 -3.3906 -4.9670 -0.7737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 2 22 1 24 -1 M END $$$$ Nitrendipine 3D Schrodinger Suite 2020-1. 46 47 0 0 1 0 999 V2000 -2.1482 -2.9594 0.3951 C 0 0 0 0 0 0 -1.9086 -1.4589 0.2002 C 0 0 0 0 0 0 -0.5099 -1.2039 0.2016 O 0 0 0 0 0 0 -0.0134 0.0291 -0.0733 C 0 0 0 0 0 0 -0.7374 0.9954 -0.3268 O 0 0 0 0 0 0 1.4791 0.0842 -0.0645 C 0 0 0 0 0 0 2.1545 1.2700 -0.0615 C 0 0 0 0 0 0 3.5303 1.2786 -0.0646 N 0 0 0 0 0 0 4.3360 0.1638 -0.0493 C 0 0 0 0 0 0 3.7775 -1.0808 -0.0477 C 0 0 0 0 0 0 2.2340 -1.2797 -0.1779 C 0 0 2 0 0 0 1.8414 -2.0771 -1.4396 C 0 0 0 0 0 0 1.2468 -3.3420 -1.3382 C 0 0 0 0 0 0 0.8752 -4.0663 -2.4809 C 0 0 0 0 0 0 1.1167 -3.4972 -3.7402 C 0 0 0 0 0 0 1.7092 -2.2407 -3.8528 C 0 0 0 0 0 0 2.0689 -1.5336 -2.7081 C 0 0 0 0 0 0 0.2390 -5.4005 -2.3588 N 0 3 0 0 0 0 -0.0732 -5.9989 -3.3846 O 0 0 0 0 0 0 0.0454 -5.8595 -1.2364 O 0 5 0 0 0 0 4.6134 -2.3157 -0.0439 C 0 0 0 0 0 0 5.8041 -2.3405 -0.3668 O 0 0 0 0 0 0 3.9303 -3.4270 0.3301 O 0 0 0 0 0 0 4.5600 -4.6999 0.3697 C 0 0 0 0 0 0 5.8119 0.5404 0.0816 C 0 0 0 0 0 0 1.5838 2.6835 0.0545 C 0 0 0 0 0 0 -3.2152 -3.1817 0.4124 H 0 0 0 0 0 0 -1.7023 -3.5380 -0.4145 H 0 0 0 0 0 0 -1.7197 -3.3100 1.3345 H 0 0 0 0 0 0 -2.3881 -0.8932 1.0005 H 0 0 0 0 0 0 -2.3500 -1.1354 -0.7439 H 0 0 0 0 0 0 3.9859 2.1755 -0.1526 H 0 0 0 0 0 0 1.8961 -1.9186 0.6409 H 0 0 0 0 0 0 1.0687 -3.7600 -0.3578 H 0 0 0 0 0 0 0.8455 -4.0245 -4.6434 H 0 0 0 0 0 0 1.8882 -1.8138 -4.8285 H 0 0 0 0 0 0 2.5243 -0.5589 -2.8066 H 0 0 0 0 0 0 3.8413 -5.4577 0.6813 H 0 0 0 0 0 0 4.9415 -4.9782 -0.6137 H 0 0 0 0 0 0 5.3891 -4.7047 1.0787 H 0 0 0 0 0 0 6.3874 -0.1952 0.6408 H 0 0 0 0 0 0 6.2590 0.6556 -0.9061 H 0 0 0 0 0 0 5.9397 1.4822 0.6184 H 0 0 0 0 0 0 0.6857 2.7205 0.6693 H 0 0 0 0 0 0 2.2906 3.3696 0.5247 H 0 0 0 0 0 0 1.3469 3.0752 -0.9349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M CHG 2 18 1 20 -1 M END $$$$ Norethindrone 3D Schrodinger Suite 2020-1. 48 51 0 0 1 0 999 V2000 -0.0986 0.0640 0.1221 C 0 0 0 0 0 0 1.4547 0.0416 0.0455 C 0 0 2 0 0 0 1.8839 0.8386 -1.2439 C 0 0 0 0 0 0 1.7454 0.0585 -2.5684 C 0 0 0 0 0 0 2.5157 -1.2788 -2.5019 C 0 0 1 0 0 0 1.8342 -2.1152 -1.3772 C 0 0 2 0 0 0 1.9899 -1.4322 0.0124 C 0 0 1 0 0 0 3.4144 -1.3800 0.6131 C 0 0 0 0 0 0 3.5558 -0.0129 1.2964 C 0 0 0 0 0 0 2.1326 0.5843 1.3609 C 0 0 1 0 0 0 2.1693 2.0604 1.4978 C 0 0 0 0 0 0 2.1884 3.2768 1.6108 C 0 0 0 0 0 0 1.4966 0.1096 2.5393 O 0 0 0 0 0 0 2.3726 -3.5601 -1.4380 C 0 0 0 0 0 0 1.9119 -4.2854 -2.7292 C 0 0 0 0 0 0 1.7107 -3.2951 -3.8846 C 0 0 0 0 0 0 0.7199 -3.4249 -4.7953 C 0 0 0 0 0 0 0.4597 -2.4766 -5.8715 C 0 0 0 0 0 0 -0.3813 -2.7039 -6.7387 O 0 0 0 0 0 0 1.1919 -1.1307 -5.7807 C 0 0 0 0 0 0 2.6072 -1.2866 -5.1852 C 0 0 0 0 0 0 2.6649 -2.0841 -3.8512 C 0 0 1 0 0 0 -0.4724 1.0768 0.2767 H 0 0 0 0 0 0 -0.5551 -0.3108 -0.7941 H 0 0 0 0 0 0 -0.4819 -0.5509 0.9368 H 0 0 0 0 0 0 2.9458 1.0758 -1.1721 H 0 0 0 0 0 0 1.3898 1.8099 -1.2961 H 0 0 0 0 0 0 2.1477 0.6887 -3.3599 H 0 0 0 0 0 0 0.7039 -0.1022 -2.8489 H 0 0 0 0 0 0 3.5356 -1.0398 -2.1980 H 0 0 0 0 0 0 0.7619 -2.1722 -1.5794 H 0 0 0 0 0 0 1.3849 -2.0193 0.7076 H 0 0 0 0 0 0 4.1991 -1.5263 -0.1286 H 0 0 0 0 0 0 3.5360 -2.1771 1.3481 H 0 0 0 0 0 0 4.2227 0.6052 0.6910 H 0 0 0 0 0 0 4.0267 -0.0914 2.2784 H 0 0 0 0 0 0 2.2068 4.3384 1.7160 H 0 0 0 0 0 0 0.5775 0.3855 2.5186 H 0 0 0 0 0 0 1.9970 -4.1226 -0.5820 H 0 0 0 0 0 0 3.4564 -3.5758 -1.3137 H 0 0 0 0 0 0 0.9676 -4.7971 -2.5363 H 0 0 0 0 0 0 2.6274 -5.0636 -2.9964 H 0 0 0 0 0 0 0.0860 -4.2969 -4.7206 H 0 0 0 0 0 0 0.5933 -0.4979 -5.1261 H 0 0 0 0 0 0 1.2044 -0.6514 -6.7598 H 0 0 0 0 0 0 3.0831 -0.3128 -5.0759 H 0 0 0 0 0 0 3.2320 -1.7989 -5.9194 H 0 0 0 0 0 0 3.6637 -2.5251 -3.8270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 M END $$$$ Noscapine HCl 3D Schrodinger Suite 2020-1. 53 57 0 0 1 0 999 V2000 -2.0612 1.3220 -0.6033 C 0 0 0 0 0 0 -0.6683 1.3944 -0.1528 N 0 0 1 0 0 0 -0.5427 2.1294 1.1110 C 0 0 0 0 0 0 -1.2541 1.4296 2.2909 C 0 0 0 0 0 0 -1.0225 -0.0796 2.3218 C 0 0 0 0 0 0 -1.3360 -0.8062 3.4835 C 0 0 0 0 0 0 -1.1571 -2.1814 3.4805 C 0 0 0 0 0 0 -0.6818 -2.8360 2.3872 C 0 0 0 0 0 0 -0.3521 -2.1552 1.2214 C 0 0 0 0 0 0 -0.5170 -0.7543 1.1744 C 0 0 0 0 0 0 -0.0515 0.0549 -0.0536 C 0 0 2 0 0 0 1.4952 -0.0093 -0.2408 C 0 0 1 0 0 0 2.0461 0.7840 -1.3899 C 0 0 0 0 0 0 2.9750 1.6815 -0.8975 C 0 0 0 0 0 0 3.6450 2.5584 -1.7652 C 0 0 0 0 0 0 3.4076 2.4902 -3.1467 C 0 0 0 0 0 0 2.4611 1.5665 -3.6298 C 0 0 0 0 0 0 1.7777 0.7214 -2.7555 C 0 0 0 0 0 0 4.1222 3.3569 -3.9538 O 0 0 0 0 0 0 3.9236 3.3205 -5.3628 C 0 0 0 0 0 0 4.5662 3.4573 -1.2796 O 0 0 0 0 0 0 4.0118 4.5833 -0.6085 C 0 0 0 0 0 0 3.0694 1.4648 0.5663 C 0 0 0 0 0 0 3.7800 2.0145 1.4055 O 0 0 0 0 0 0 2.1844 0.4928 0.8956 O 0 0 0 0 0 0 0.1533 -2.8688 0.1633 O 0 0 0 0 0 0 -0.8388 -3.3816 -0.7150 C 0 0 0 0 0 0 -0.5750 -4.1621 2.6657 O 0 0 0 0 0 0 -1.1969 -4.3390 3.9104 C 0 0 0 0 0 0 -1.3681 -3.0710 4.4853 O 0 0 0 0 0 0 -2.4985 2.3195 -0.6629 H 0 0 0 0 0 0 -2.1150 0.8865 -1.6019 H 0 0 0 0 0 0 -2.6823 0.7169 0.0582 H 0 0 0 0 0 0 -0.9786 3.1207 0.9776 H 0 0 0 0 0 0 0.5007 2.3297 1.3479 H 0 0 0 0 0 0 -2.3272 1.6116 2.2214 H 0 0 0 0 0 0 -0.9403 1.8871 3.2298 H 0 0 0 0 0 0 -1.7163 -0.2990 4.3583 H 0 0 0 0 0 0 -0.4395 -0.4723 -0.9267 H 0 0 0 0 0 0 1.7867 -1.0535 -0.3550 H 0 0 0 0 0 0 2.2416 1.4893 -4.6836 H 0 0 0 0 0 0 1.0559 0.0199 -3.1471 H 0 0 0 0 0 0 4.5728 4.0564 -5.8368 H 0 0 0 0 0 0 4.1756 2.3433 -5.7773 H 0 0 0 0 0 0 2.8948 3.5687 -5.6279 H 0 0 0 0 0 0 4.8185 5.1930 -0.2020 H 0 0 0 0 0 0 3.4457 5.2049 -1.3037 H 0 0 0 0 0 0 3.3539 4.3140 0.2175 H 0 0 0 0 0 0 -0.3551 -3.8884 -1.5498 H 0 0 0 0 0 0 -1.4789 -4.1074 -0.2106 H 0 0 0 0 0 0 -1.4674 -2.5902 -1.1263 H 0 0 0 0 0 0 -0.5839 -4.9698 4.5550 H 0 0 0 0 0 0 -2.1752 -4.7996 3.7608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END $$$$ Obeticholic Acid 3D Schrodinger Suite 2020-1. 74 77 0 0 1 0 999 V2000 5.1472 -3.1383 -0.8271 C 0 0 0 0 0 0 4.1358 -4.2972 -0.8299 C 0 0 0 0 0 0 2.9997 -4.1748 0.2298 C 0 0 1 0 0 0 3.4855 -4.1627 1.7252 C 0 0 2 0 0 0 4.5126 -5.2827 2.0723 C 0 0 0 0 0 0 3.8831 -6.6951 2.0767 C 0 0 2 0 0 0 2.6125 -6.7718 2.9574 C 0 0 0 0 0 0 1.6374 -5.6018 2.6919 C 0 0 0 0 0 0 2.2959 -4.1807 2.7593 C 0 0 2 0 0 0 1.2447 -3.0530 2.3992 C 0 0 1 0 0 0 1.6588 -1.5871 2.7209 C 0 0 0 0 0 0 0.4892 -0.5938 2.5850 C 0 0 0 0 0 0 -0.3904 -0.6951 1.2966 C 0 0 2 0 0 0 -0.4823 -2.1557 0.7406 C 0 0 2 0 0 0 0.7647 -3.1024 0.9147 C 0 0 1 0 0 0 2.0135 -2.9964 -0.0242 C 0 0 2 0 0 0 1.7070 -2.8554 -1.3965 O 0 0 0 0 0 0 -1.0547 -1.9747 -0.6716 C 0 0 0 0 0 0 -0.5437 -0.6165 -1.1692 C 0 0 0 0 0 0 -0.0037 0.1937 0.0461 C 0 0 2 0 0 0 1.4595 0.7445 -0.1682 C 0 0 2 0 0 0 1.9739 1.6688 0.9631 C 0 0 0 0 0 0 1.6577 1.4779 -1.5318 C 0 0 0 0 0 0 0.7202 2.6851 -1.7749 C 0 0 0 0 0 0 1.0744 3.4597 -3.0477 C 0 0 0 0 0 0 1.5824 4.5788 -3.0369 O 0 0 0 0 0 0 0.7521 2.7588 -4.1731 O 0 0 0 0 0 0 -1.8207 -0.2430 1.7430 C 0 0 0 0 0 0 2.8236 -3.9266 4.2059 C 0 0 0 0 0 0 4.8263 -7.6613 2.4928 O 0 0 0 0 0 0 5.8953 -3.2778 -1.6076 H 0 0 0 0 0 0 4.6591 -2.1807 -1.0103 H 0 0 0 0 0 0 5.6768 -3.0682 0.1231 H 0 0 0 0 0 0 4.6695 -5.2384 -0.7019 H 0 0 0 0 0 0 3.7047 -4.3786 -1.8281 H 0 0 0 0 0 0 2.4125 -5.0834 0.1017 H 0 0 0 0 0 0 4.0066 -3.2156 1.8751 H 0 0 0 0 0 0 4.9685 -5.0848 3.0428 H 0 0 0 0 0 0 5.3521 -5.2649 1.3787 H 0 0 0 0 0 0 3.6095 -6.9782 1.0595 H 0 0 0 0 0 0 2.8841 -6.8094 4.0127 H 0 0 0 0 0 0 2.0955 -7.7129 2.7639 H 0 0 0 0 0 0 0.8252 -5.6550 3.4187 H 0 0 0 0 0 0 1.1528 -5.7888 1.7369 H 0 0 0 0 0 0 0.3650 -3.2592 3.0134 H 0 0 0 0 0 0 2.5339 -1.2685 2.1589 H 0 0 0 0 0 0 1.9909 -1.5127 3.7553 H 0 0 0 0 0 0 0.7044 0.4277 2.8893 H 0 0 0 0 0 0 -0.1426 -0.9308 3.4101 H 0 0 0 0 0 0 -1.2556 -2.6633 1.3223 H 0 0 0 0 0 0 0.3620 -4.0991 0.7431 H 0 0 0 0 0 0 2.5673 -2.0977 0.2165 H 0 0 0 0 0 0 1.2427 -3.6436 -1.6872 H 0 0 0 0 0 0 -2.1449 -1.9653 -0.6305 H 0 0 0 0 0 0 -0.8005 -2.7914 -1.3464 H 0 0 0 0 0 0 -1.3419 -0.0731 -1.6771 H 0 0 0 0 0 0 0.2187 -0.7971 -1.9224 H 0 0 0 0 0 0 -0.5991 1.1070 0.1025 H 0 0 0 0 0 0 2.1359 -0.1022 -0.2070 H 0 0 0 0 0 0 1.1850 2.3134 1.3521 H 0 0 0 0 0 0 2.4023 1.1043 1.7880 H 0 0 0 0 0 0 2.7818 2.3199 0.6270 H 0 0 0 0 0 0 1.5653 0.7748 -2.3586 H 0 0 0 0 0 0 2.6954 1.8129 -1.5940 H 0 0 0 0 0 0 0.7754 3.3764 -0.9332 H 0 0 0 0 0 0 -0.3196 2.3650 -1.8457 H 0 0 0 0 0 0 0.9731 3.2370 -4.9753 H 0 0 0 0 0 0 -2.5313 -0.2185 0.9162 H 0 0 0 0 0 0 -2.2445 -0.9043 2.5003 H 0 0 0 0 0 0 -1.8032 0.7609 2.1700 H 0 0 0 0 0 0 2.0019 -3.7487 4.9008 H 0 0 0 0 0 0 3.3941 -4.7575 4.6156 H 0 0 0 0 0 0 3.4874 -3.0630 4.2518 H 0 0 0 0 0 0 5.6820 -7.4310 2.1235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 22 62 1 0 0 0 23 24 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 24 25 1 0 0 0 24 65 1 0 0 0 24 66 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 67 1 0 0 0 28 68 1 0 0 0 28 69 1 0 0 0 28 70 1 0 0 0 29 71 1 0 0 0 29 72 1 0 0 0 29 73 1 0 0 0 30 74 1 0 0 0 M END $$$$ Oxibendazole 3D Schrodinger Suite 2020-1. 33 34 0 0 1 0 999 V2000 -1.9535 1.8918 0.0178 C 0 0 0 0 0 0 -0.4486 1.5968 -0.0406 C 0 0 0 0 0 0 -0.1303 0.0952 0.0088 C 0 0 0 0 0 0 1.2830 -0.0746 -0.0600 O 0 0 0 0 0 0 1.8174 -1.3488 -0.0331 C 0 0 0 0 0 0 3.2106 -1.4326 -0.1167 C 0 0 0 0 0 0 3.9001 -2.6472 -0.1038 C 0 0 0 0 0 0 3.1229 -3.8018 -0.0002 C 0 0 0 0 0 0 3.4155 -5.1454 0.0444 N 0 0 0 0 0 0 2.2243 -5.8239 0.1520 C 0 0 0 0 0 0 2.2525 -7.2075 0.2172 N 0 0 0 0 0 0 1.1267 -8.0152 0.3612 C 0 0 0 0 0 0 -0.0485 -7.6487 0.4518 O 0 0 0 0 0 0 1.5275 -9.3025 0.3883 O 0 0 0 0 0 0 0.5829 -10.3559 0.5199 C 0 0 0 0 0 0 1.1828 -5.0199 0.1806 N 0 0 0 0 0 0 1.7103 -3.7587 0.0873 C 0 0 0 0 0 0 1.0494 -2.5224 0.0707 C 0 0 0 0 0 0 -2.1409 2.9653 -0.0154 H 0 0 0 0 0 0 -2.4779 1.4386 -0.8241 H 0 0 0 0 0 0 -2.3974 1.5068 0.9366 H 0 0 0 0 0 0 0.0484 2.1016 0.7889 H 0 0 0 0 0 0 -0.0345 2.0266 -0.9537 H 0 0 0 0 0 0 -0.6105 -0.4131 -0.8298 H 0 0 0 0 0 0 -0.5164 -0.3344 0.9353 H 0 0 0 0 0 0 3.7820 -0.5189 -0.1960 H 0 0 0 0 0 0 4.9775 -2.6815 -0.1708 H 0 0 0 0 0 0 4.3159 -5.6007 0.0090 H 0 0 0 0 0 0 3.1506 -7.6648 0.1633 H 0 0 0 0 0 0 1.0989 -11.3159 0.5382 H 0 0 0 0 0 0 0.0132 -10.2589 1.4454 H 0 0 0 0 0 0 -0.1153 -10.3616 -0.3185 H 0 0 0 0 0 0 -0.0275 -2.4916 0.1373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 16 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 33 1 0 0 0 M END $$$$ PTC124 (Ataluren) 3D Schrodinger Suite 2020-1. 30 32 0 0 1 0 999 V2000 -5.6551 -1.4666 -0.2304 C 0 0 0 0 0 0 -5.6673 -2.7923 0.1968 C 0 0 0 0 0 0 -4.4697 -3.4290 0.5157 C 0 0 0 0 0 0 -3.2578 -2.7446 0.4092 C 0 0 0 0 0 0 -3.2321 -1.4059 -0.0211 C 0 0 0 0 0 0 -4.4464 -0.7795 -0.3385 C 0 0 0 0 0 0 -1.9542 -0.6318 -0.1508 C 0 0 0 0 0 0 -0.7354 -1.0264 0.1102 N 0 0 0 0 0 0 -0.0082 0.0392 -0.1771 C 0 0 0 0 0 0 -0.6850 1.0869 -0.6047 N 0 0 0 0 0 0 -2.0068 0.6498 -0.5931 O 0 0 0 0 0 0 1.4898 0.0546 -0.0262 C 0 0 0 0 0 0 2.1829 -1.0882 0.4044 C 0 0 0 0 0 0 3.5802 -1.0897 0.5496 C 0 0 0 0 0 0 4.2851 0.0849 0.2542 C 0 0 0 0 0 0 3.6132 1.2270 -0.1737 C 0 0 0 0 0 0 2.2276 1.2117 -0.3128 C 0 0 0 0 0 0 4.3238 -2.3219 1.0124 C 0 0 0 0 0 0 5.5476 -2.3411 1.1412 O 0 0 0 0 0 0 3.5394 -3.4086 1.2765 O 0 0 0 0 0 0 -2.1166 -3.3990 0.7285 F 0 0 0 0 0 0 -6.5821 -0.9703 -0.4779 H 0 0 0 0 0 0 -6.6029 -3.3255 0.2808 H 0 0 0 0 0 0 -4.4807 -4.4572 0.8466 H 0 0 0 0 0 0 -4.4655 0.2480 -0.6721 H 0 0 0 0 0 0 1.6204 -1.9839 0.6267 H 0 0 0 0 0 0 5.3608 0.1258 0.3527 H 0 0 0 0 0 0 4.1676 2.1264 -0.3981 H 0 0 0 0 0 0 1.7326 2.1121 -0.6465 H 0 0 0 0 0 0 4.0540 -4.1649 1.5660 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 M END $$$$ Panaxtriol 3D Schrodinger Suite 2020-1. 86 90 0 0 1 0 999 V2000 -1.3061 2.9897 -2.4031 C 0 0 0 0 0 0 -0.3631 1.8222 -2.0519 C 0 0 0 0 0 0 -0.9447 0.5127 -2.6507 C 0 0 0 0 0 0 -0.4042 -0.7443 -1.9607 C 0 0 0 0 0 0 -0.6444 -0.6274 -0.4519 C 0 0 0 0 0 0 0.0145 0.6342 0.1822 C 0 0 1 0 0 0 -0.3993 1.7758 -0.6066 O 0 0 0 0 0 0 -0.6856 0.8968 1.5368 C 0 0 0 0 0 0 1.5847 0.5387 0.2828 C 0 0 1 0 0 0 2.2735 1.9097 0.5408 C 0 0 0 0 0 0 3.3429 1.7132 1.6300 C 0 0 0 0 0 0 3.6163 0.1889 1.6902 C 0 0 2 0 0 0 2.1860 -0.3643 1.4070 C 0 0 2 0 0 0 2.1564 -1.9127 1.2905 C 0 0 2 0 0 0 2.8664 -2.5996 2.4888 C 0 0 0 0 0 0 4.2212 -1.9668 2.9589 C 0 0 1 0 0 0 4.1228 -0.3860 3.1019 C 0 0 1 0 0 0 5.5381 0.1904 3.4460 C 0 0 0 0 0 0 6.4416 -0.5938 4.4416 C 0 0 2 0 0 0 6.4491 -2.1573 4.2830 C 0 0 1 0 0 0 4.9829 -2.7474 4.1087 C 0 0 2 0 0 0 5.0752 -4.2803 3.8276 C 0 0 0 0 0 0 6.0204 -4.6512 2.6850 C 0 0 0 0 0 0 7.4518 -4.2510 3.0703 C 0 0 2 0 0 0 7.6300 -2.7144 3.3524 C 0 0 0 0 0 0 7.7149 -1.9782 1.9831 C 0 0 0 0 0 0 8.9726 -2.5696 4.1269 C 0 0 0 0 0 0 8.3655 -4.7953 2.1315 O 0 0 0 0 0 0 4.2283 -2.6808 5.4761 C 0 0 0 0 0 0 6.2115 -0.1897 5.7778 O 0 0 0 0 0 0 3.1800 -0.0099 4.3018 C 0 0 0 0 0 0 2.6619 -2.3545 0.0447 O 0 0 0 0 0 0 4.6059 -0.0760 0.4882 C 0 0 0 0 0 0 1.0620 2.0685 -2.5942 C 0 0 0 0 0 0 -1.4016 3.1189 -3.4820 H 0 0 0 0 0 0 -2.3069 2.8346 -1.9974 H 0 0 0 0 0 0 -0.9379 3.9295 -1.9894 H 0 0 0 0 0 0 -0.7474 0.4568 -3.7224 H 0 0 0 0 0 0 -2.0312 0.5048 -2.5437 H 0 0 0 0 0 0 0.6540 -0.8847 -2.1808 H 0 0 0 0 0 0 -0.9117 -1.6276 -2.3510 H 0 0 0 0 0 0 -0.3346 -1.5433 0.0389 H 0 0 0 0 0 0 -1.7260 -0.5833 -0.3072 H 0 0 0 0 0 0 -0.6307 0.0317 2.1982 H 0 0 0 0 0 0 -0.2449 1.7455 2.0602 H 0 0 0 0 0 0 -1.7446 1.1232 1.4032 H 0 0 0 0 0 0 1.9597 0.1538 -0.6603 H 0 0 0 0 0 0 1.5719 2.6934 0.8291 H 0 0 0 0 0 0 2.7655 2.2569 -0.3672 H 0 0 0 0 0 0 2.9637 2.1196 2.5629 H 0 0 0 0 0 0 4.2466 2.2961 1.4430 H 0 0 0 0 0 0 1.6005 -0.1533 2.2996 H 0 0 0 0 0 0 1.1261 -2.2554 1.3418 H 0 0 0 0 0 0 3.0262 -3.6377 2.2014 H 0 0 0 0 0 0 2.1728 -2.6588 3.3268 H 0 0 0 0 0 0 4.8725 -2.1114 2.1133 H 0 0 0 0 0 0 5.4635 1.2456 3.7151 H 0 0 0 0 0 0 6.1336 0.2144 2.5431 H 0 0 0 0 0 0 7.4518 -0.2238 4.2731 H 0 0 0 0 0 0 6.7206 -2.5606 5.2618 H 0 0 0 0 0 0 4.0942 -4.7292 3.6794 H 0 0 0 0 0 0 5.4512 -4.7951 4.7145 H 0 0 0 0 0 0 5.7144 -4.1861 1.7479 H 0 0 0 0 0 0 5.9675 -5.7279 2.5151 H 0 0 0 0 0 0 7.6836 -4.7951 3.9884 H 0 0 0 0 0 0 8.5466 -2.3506 1.3843 H 0 0 0 0 0 0 6.8287 -2.0925 1.3670 H 0 0 0 0 0 0 7.9178 -0.9157 2.1002 H 0 0 0 0 0 0 9.8099 -2.9747 3.5571 H 0 0 0 0 0 0 9.2210 -1.5297 4.3352 H 0 0 0 0 0 0 8.9549 -3.0936 5.0837 H 0 0 0 0 0 0 9.2555 -4.6827 2.4730 H 0 0 0 0 0 0 4.6785 -3.3385 6.2213 H 0 0 0 0 0 0 4.2267 -1.7064 5.9469 H 0 0 0 0 0 0 3.1891 -2.9948 5.3798 H 0 0 0 0 0 0 6.3564 0.7572 5.8394 H 0 0 0 0 0 0 3.7156 0.2191 5.2202 H 0 0 0 0 0 0 2.5723 0.8722 4.1301 H 0 0 0 0 0 0 2.4614 -0.7926 4.5367 H 0 0 0 0 0 0 2.1243 -1.9746 -0.6539 H 0 0 0 0 0 0 4.8915 -1.1125 0.3407 H 0 0 0 0 0 0 4.1824 0.2270 -0.4683 H 0 0 0 0 0 0 5.5286 0.4969 0.5654 H 0 0 0 0 0 0 1.0351 2.2773 -3.6642 H 0 0 0 0 0 0 1.5142 2.9385 -2.1193 H 0 0 0 0 0 0 1.7322 1.2235 -2.4659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 59 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 61 1 0 0 0 22 62 1 0 0 0 23 24 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 24 65 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 66 1 0 0 0 26 67 1 0 0 0 26 68 1 0 0 0 27 69 1 0 0 0 27 70 1 0 0 0 27 71 1 0 0 0 28 72 1 0 0 0 29 73 1 0 0 0 29 74 1 0 0 0 29 75 1 0 0 0 30 76 1 0 0 0 31 77 1 0 0 0 31 78 1 0 0 0 31 79 1 0 0 0 32 80 1 0 0 0 33 81 1 0 0 0 33 82 1 0 0 0 33 83 1 0 0 0 34 84 1 0 0 0 34 85 1 0 0 0 34 86 1 0 0 0 M END $$$$ Pregnenolone 3D Schrodinger Suite 2020-1. 55 58 0 0 1 0 999 V2000 -0.4628 -1.4830 -0.6326 C 0 0 0 0 0 0 0.1748 -0.1160 -0.3991 C 0 0 0 0 0 0 -0.4702 0.9100 -0.6156 O 0 0 0 0 0 0 1.6663 -0.0939 0.0300 C 0 0 1 0 0 0 2.4067 1.1001 -0.6062 C 0 0 0 0 0 0 2.3444 2.2345 0.4249 C 0 0 0 0 0 0 1.9263 1.6202 1.7890 C 0 0 2 0 0 0 1.9253 0.0626 1.5684 C 0 0 1 0 0 0 0.9353 -0.7508 2.4748 C 0 0 0 0 0 0 -0.2691 -0.0005 3.0843 C 0 0 0 0 0 0 -0.0028 1.4561 3.5343 C 0 0 2 0 0 0 0.6139 2.2454 2.3559 C 0 0 1 0 0 0 0.6918 3.7600 2.6636 C 0 0 0 0 0 0 1.2414 4.0133 4.0511 C 0 0 0 0 0 0 1.2515 3.1266 5.0673 C 0 0 0 0 0 0 0.6410 1.6999 4.9665 C 0 0 2 0 0 0 1.7831 0.6997 5.3295 C 0 0 0 0 0 0 2.5330 1.0067 6.6460 C 0 0 0 0 0 0 3.0556 2.4541 6.6975 C 0 0 2 0 0 0 1.9266 3.4659 6.4021 C 0 0 0 0 0 0 4.1398 2.6375 5.8039 O 0 0 0 0 0 0 -0.5051 1.5694 6.0118 C 0 0 0 0 0 0 3.3573 -0.4929 1.8390 C 0 0 0 0 0 0 0.1831 -2.1091 -1.2481 H 0 0 0 0 0 0 -0.6488 -1.9885 0.3137 H 0 0 0 0 0 0 -1.4207 -1.3735 -1.1418 H 0 0 0 0 0 0 2.0967 -1.0283 -0.3328 H 0 0 0 0 0 0 1.9955 1.4134 -1.5684 H 0 0 0 0 0 0 3.4438 0.8268 -0.8049 H 0 0 0 0 0 0 1.6293 2.9831 0.0816 H 0 0 0 0 0 0 3.3079 2.7407 0.4998 H 0 0 0 0 0 0 2.6993 1.8625 2.5206 H 0 0 0 0 0 0 1.4872 -1.0307 3.3674 H 0 0 0 0 0 0 0.6922 -1.7282 2.0589 H 0 0 0 0 0 0 -0.7244 -0.5776 3.8896 H 0 0 0 0 0 0 -1.0428 0.0277 2.3156 H 0 0 0 0 0 0 -1.0024 1.8954 3.5867 H 0 0 0 0 0 0 -0.1061 2.1801 1.5404 H 0 0 0 0 0 0 -0.2962 4.2175 2.5974 H 0 0 0 0 0 0 1.3103 4.2781 1.9315 H 0 0 0 0 0 0 1.6905 4.9797 4.2294 H 0 0 0 0 0 0 2.5176 0.6842 4.5270 H 0 0 0 0 0 0 1.3826 -0.3109 5.4072 H 0 0 0 0 0 0 3.3631 0.3078 6.7601 H 0 0 0 0 0 0 1.8838 0.8224 7.5023 H 0 0 0 0 0 0 3.4539 2.6553 7.6927 H 0 0 0 0 0 0 1.1908 3.4574 7.2057 H 0 0 0 0 0 0 2.3325 4.4792 6.3951 H 0 0 0 0 0 0 4.9041 2.9286 6.3065 H 0 0 0 0 0 0 -0.9867 0.5930 5.9506 H 0 0 0 0 0 0 -0.1684 1.6774 7.0415 H 0 0 0 0 0 0 -1.2809 2.3199 5.8527 H 0 0 0 0 0 0 3.6478 -0.3887 2.8841 H 0 0 0 0 0 0 3.4242 -1.5540 1.5946 H 0 0 0 0 0 0 4.1246 0.0193 1.2583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 M END $$$$ Progesterone 3D Schrodinger Suite 2020-1. 53 56 0 0 1 0 999 V2000 -0.8340 -1.3425 0.1340 C 0 0 0 0 0 0 -0.2030 0.0402 0.0052 C 0 0 0 0 0 0 -0.9097 1.0381 -0.1377 O 0 0 0 0 0 0 1.3423 0.1081 0.0165 C 0 0 1 0 0 0 1.8928 1.3495 -0.6978 C 0 0 0 0 0 0 3.3243 1.4166 -0.1867 C 0 0 0 0 0 0 3.2002 1.0967 1.3117 C 0 0 1 0 0 0 2.0223 0.0649 1.4363 C 0 0 2 0 0 0 2.5195 -1.3945 1.6862 C 0 0 0 0 0 0 3.9479 -1.7137 1.1961 C 0 0 0 0 0 0 5.0434 -0.7620 1.7466 C 0 0 2 0 0 0 4.4982 0.6692 2.0580 C 0 0 1 0 0 0 5.5942 1.7585 2.0707 C 0 0 0 0 0 0 6.9640 1.2587 2.5669 C 0 0 0 0 0 0 7.4671 -0.0161 1.8769 C 0 0 0 0 0 0 8.7627 -0.3856 2.0168 C 0 0 0 0 0 0 9.3540 -1.6062 1.4816 C 0 0 0 0 0 0 10.5444 -1.8651 1.6462 O 0 0 0 0 0 0 8.4372 -2.5065 0.6452 C 0 0 0 0 0 0 6.9508 -2.3341 1.0293 C 0 0 0 0 0 0 6.4504 -0.8513 1.0499 C 0 0 1 0 0 0 6.4417 -0.3195 -0.4099 C 0 0 0 0 0 0 1.1083 0.5027 2.6194 C 0 0 0 0 0 0 -0.4698 -2.0022 -0.6532 H 0 0 0 0 0 0 -0.5984 -1.7802 1.1036 H 0 0 0 0 0 0 -1.9190 -1.2772 0.0488 H 0 0 0 0 0 0 1.6686 -0.7524 -0.5699 H 0 0 0 0 0 0 1.3564 2.2611 -0.4262 H 0 0 0 0 0 0 1.8593 1.2506 -1.7838 H 0 0 0 0 0 0 3.7662 2.3972 -0.3675 H 0 0 0 0 0 0 3.9284 0.6762 -0.7060 H 0 0 0 0 0 0 2.8897 2.0377 1.7731 H 0 0 0 0 0 0 1.7827 -2.1422 1.3905 H 0 0 0 0 0 0 2.6133 -1.5293 2.7656 H 0 0 0 0 0 0 3.9106 -1.6078 0.1124 H 0 0 0 0 0 0 4.2033 -2.7588 1.3746 H 0 0 0 0 0 0 5.2095 -1.1725 2.7468 H 0 0 0 0 0 0 4.2010 0.6085 3.1083 H 0 0 0 0 0 0 5.2594 2.6309 2.6338 H 0 0 0 0 0 0 5.7504 2.1305 1.0601 H 0 0 0 0 0 0 6.8965 1.0726 3.6396 H 0 0 0 0 0 0 7.7002 2.0569 2.4591 H 0 0 0 0 0 0 9.3983 0.2603 2.6061 H 0 0 0 0 0 0 8.7689 -3.5425 0.7197 H 0 0 0 0 0 0 8.5698 -2.2039 -0.3930 H 0 0 0 0 0 0 6.8004 -2.7869 2.0115 H 0 0 0 0 0 0 6.3455 -2.9276 0.3429 H 0 0 0 0 0 0 5.7734 -0.8999 -1.0458 H 0 0 0 0 0 0 6.1383 0.7199 -0.4887 H 0 0 0 0 0 0 7.4297 -0.3730 -0.8670 H 0 0 0 0 0 0 1.6727 0.5826 3.5494 H 0 0 0 0 0 0 0.6504 1.4760 2.4365 H 0 0 0 0 0 0 0.3027 -0.2102 2.7978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 M END $$$$ Quinestrol 3D Schrodinger Suite 2020-1. 59 63 0 0 1 0 999 V2000 -6.5111 -0.7815 2.7656 C 0 0 0 0 0 0 -7.0705 -0.1911 1.4242 C 0 0 2 0 0 0 -6.4831 1.2030 1.0726 C 0 0 1 0 0 0 -7.1528 2.1832 2.0422 C 0 0 0 0 0 0 -8.5256 1.5482 2.3529 C 0 0 0 0 0 0 -8.5960 0.1787 1.6078 C 0 0 2 0 0 0 -9.3244 -0.7660 2.3744 O 0 0 0 0 0 0 -9.3654 0.3193 0.3430 C 0 0 0 0 0 0 -9.9930 0.4521 -0.6969 C 0 0 0 0 0 0 -4.9402 1.1883 0.9334 C 0 0 1 0 0 0 -4.4369 0.1105 -0.0814 C 0 0 2 0 0 0 -5.1504 -1.2702 0.0708 C 0 0 0 0 0 0 -6.6863 -1.1277 0.2349 C 0 0 0 0 0 0 -4.2840 2.5875 0.7748 C 0 0 0 0 0 0 -3.0531 2.6110 -0.1639 C 0 0 0 0 0 0 -2.2285 1.3311 -0.0603 C 0 0 0 0 0 0 -2.9001 0.0925 -0.0681 C 0 0 0 0 0 0 -2.1383 -1.0826 -0.0286 C 0 0 0 0 0 0 -0.7491 -1.0374 0.0448 C 0 0 0 0 0 0 -0.0777 0.1820 0.0810 C 0 0 0 0 0 0 1.3009 0.1290 0.1740 O 0 0 0 0 0 0 2.0678 1.3347 0.2328 C 0 0 0 0 0 0 1.9723 1.9711 1.6416 C 0 0 0 0 0 0 3.3952 1.9979 2.2109 C 0 0 0 0 0 0 4.1196 0.8730 1.4791 C 0 0 0 0 0 0 3.5468 0.9383 0.0626 C 0 0 0 0 0 0 -0.8325 1.3627 0.0223 C 0 0 0 0 0 0 -6.7494 -0.1545 3.6247 H 0 0 0 0 0 0 -6.9337 -1.7667 2.9651 H 0 0 0 0 0 0 -5.4313 -0.9112 2.7768 H 0 0 0 0 0 0 -6.8391 1.4873 0.0787 H 0 0 0 0 0 0 -7.2703 3.1690 1.5900 H 0 0 0 0 0 0 -6.5585 2.3085 2.9485 H 0 0 0 0 0 0 -9.3479 2.2246 2.1080 H 0 0 0 0 0 0 -8.5917 1.3978 3.4323 H 0 0 0 0 0 0 -9.2484 -1.6230 1.9489 H 0 0 0 0 0 0 -10.5437 0.5720 -1.6028 H 0 0 0 0 0 0 -4.5547 0.8513 1.8957 H 0 0 0 0 0 0 -4.7071 0.4549 -1.0816 H 0 0 0 0 0 0 -4.7376 -1.8361 0.9055 H 0 0 0 0 0 0 -4.9804 -1.8622 -0.8298 H 0 0 0 0 0 0 -7.0983 -0.7625 -0.7068 H 0 0 0 0 0 0 -7.1301 -2.1126 0.3852 H 0 0 0 0 0 0 -4.0805 3.0466 1.7436 H 0 0 0 0 0 0 -4.9889 3.2381 0.2543 H 0 0 0 0 0 0 -2.4487 3.4987 0.0287 H 0 0 0 0 0 0 -3.3898 2.6971 -1.1986 H 0 0 0 0 0 0 -2.6172 -2.0498 -0.0417 H 0 0 0 0 0 0 -0.1891 -1.9604 0.0831 H 0 0 0 0 0 0 1.7860 2.0315 -0.5588 H 0 0 0 0 0 0 1.3455 1.3644 2.2975 H 0 0 0 0 0 0 1.5374 2.9707 1.6090 H 0 0 0 0 0 0 3.4132 1.8666 3.2935 H 0 0 0 0 0 0 3.8708 2.9546 1.9879 H 0 0 0 0 0 0 3.8854 -0.0887 1.9392 H 0 0 0 0 0 0 5.2033 0.9947 1.4960 H 0 0 0 0 0 0 4.0760 1.6786 -0.5395 H 0 0 0 0 0 0 3.6646 -0.0314 -0.4236 H 0 0 0 0 0 0 -0.3466 2.3260 0.0357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 13 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 3 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 27 2 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 M END $$$$ Racecadotril 3D Schrodinger Suite 2020-1. 50 51 0 0 1 0 999 V2000 -2.7826 -2.7819 3.4432 C 0 0 0 0 0 0 -1.4897 -2.1747 2.9078 C 0 0 0 0 0 0 -0.4008 -2.4758 3.3952 O 0 0 0 0 0 0 -1.7251 -1.0292 1.4867 S 0 0 0 0 0 0 0.0227 -0.6350 1.1506 C 0 0 0 0 0 0 0.2723 0.1878 -0.1367 C 0 0 2 0 0 0 -0.0709 -0.6243 -1.4207 C 0 0 0 0 0 0 0.2160 0.0936 -2.7388 C 0 0 0 0 0 0 1.2797 -0.3209 -3.5462 C 0 0 0 0 0 0 1.5445 0.3417 -4.7415 C 0 0 0 0 0 0 0.7486 1.4189 -5.1245 C 0 0 0 0 0 0 -0.3128 1.8375 -4.3248 C 0 0 0 0 0 0 -0.5811 1.1727 -3.1309 C 0 0 0 0 0 0 1.7131 0.7412 -0.1577 C 0 0 0 0 0 0 2.6697 -0.0349 -0.2007 O 0 0 0 0 0 0 1.8495 2.0819 -0.1530 N 0 0 0 0 0 0 3.1252 2.8019 -0.2610 C 0 0 0 0 0 0 3.6065 2.8890 -1.7225 C 0 0 0 0 0 0 2.8557 2.6961 -2.6832 O 0 0 0 0 0 0 4.9227 3.2001 -1.8055 O 0 0 0 0 0 0 5.6029 3.2398 -3.0607 C 0 0 0 0 0 0 5.8408 1.8370 -3.6084 C 0 0 0 0 0 0 5.1617 1.4105 -4.7524 C 0 0 0 0 0 0 5.3643 0.1219 -5.2392 C 0 0 0 0 0 0 6.2468 -0.7332 -4.5825 C 0 0 0 0 0 0 6.9302 -0.3112 -3.4439 C 0 0 0 0 0 0 6.7274 0.9770 -2.9556 C 0 0 0 0 0 0 -2.6932 -3.0077 4.5064 H 0 0 0 0 0 0 -3.6253 -2.1039 3.3060 H 0 0 0 0 0 0 -3.0019 -3.7103 2.9159 H 0 0 0 0 0 0 0.5892 -1.5667 1.0947 H 0 0 0 0 0 0 0.4079 -0.1002 2.0213 H 0 0 0 0 0 0 -0.4167 1.0345 -0.1045 H 0 0 0 0 0 0 -1.1319 -0.8783 -1.4219 H 0 0 0 0 0 0 0.4530 -1.5822 -1.4103 H 0 0 0 0 0 0 1.9052 -1.1494 -3.2474 H 0 0 0 0 0 0 2.3661 0.0253 -5.3662 H 0 0 0 0 0 0 0.9577 1.9359 -6.0493 H 0 0 0 0 0 0 -0.9236 2.6749 -4.6289 H 0 0 0 0 0 0 -1.4025 1.4992 -2.5097 H 0 0 0 0 0 0 1.0179 2.6516 -0.0950 H 0 0 0 0 0 0 3.8883 2.3302 0.3621 H 0 0 0 0 0 0 2.9946 3.8107 0.1309 H 0 0 0 0 0 0 6.5685 3.7272 -2.9226 H 0 0 0 0 0 0 5.0521 3.8478 -3.7808 H 0 0 0 0 0 0 4.4699 2.0697 -5.2566 H 0 0 0 0 0 0 4.8367 -0.2147 -6.1194 H 0 0 0 0 0 0 6.4014 -1.7335 -4.9588 H 0 0 0 0 0 0 7.6116 -0.9812 -2.9408 H 0 0 0 0 0 0 7.2524 1.3029 -2.0693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END $$$$ Radotinib(IY-5511) 3D Schrodinger Suite 2020-1. 60 64 0 0 1 0 999 V2000 -4.2092 0.6867 -0.1935 C 0 0 0 0 0 0 -2.7025 0.4817 -0.3092 C 0 0 0 0 0 0 -1.8002 1.5489 -0.1613 C 0 0 0 0 0 0 -2.2870 2.8506 0.0662 N 0 0 0 0 0 0 -1.7434 3.9414 0.7611 C 0 0 0 0 0 0 -0.6547 3.7625 1.5564 N 0 0 0 0 0 0 -0.1919 4.8569 2.2111 C 0 0 0 0 0 0 -0.7936 6.1105 2.0912 C 0 0 0 0 0 0 -1.9207 6.2158 1.2583 C 0 0 0 0 0 0 -2.6598 7.5033 1.0418 C 0 0 0 0 0 0 -3.8415 7.5991 0.2840 C 0 0 0 0 0 0 -4.4911 8.7786 0.1005 N 0 0 0 0 0 0 -3.9531 9.8809 0.6818 C 0 0 0 0 0 0 -2.7826 9.8057 1.4372 C 0 0 0 0 0 0 -2.1362 8.6250 1.6194 N 0 0 0 0 0 0 -2.3959 5.1205 0.5961 N 0 0 0 0 0 0 -0.4257 1.3024 -0.2893 C 0 0 0 0 0 0 0.0779 0.0164 -0.5455 C 0 0 0 0 0 0 1.5329 -0.2195 -0.6724 C 0 0 0 0 0 0 1.8821 -1.2715 -1.4948 O 0 0 0 0 0 0 2.3860 0.5240 -0.0706 N 0 0 0 0 0 0 3.7797 0.3430 -0.1124 C 0 0 0 0 0 0 4.4124 -0.8957 0.0903 C 0 0 0 0 0 0 5.8071 -1.0096 0.1025 C 0 0 0 0 0 0 6.4155 -2.2705 0.2773 N 0 0 0 0 0 0 7.6079 -2.5678 0.8968 C 0 0 0 0 0 0 7.9015 -3.8459 0.9003 N 0 0 0 0 0 0 5.9558 -3.5020 -0.1253 C 0 0 0 0 0 0 6.8982 -4.4399 0.2756 C 0 0 0 0 0 0 6.8950 -5.9388 0.0874 C 0 0 0 0 0 0 6.5919 0.1367 -0.0555 C 0 0 0 0 0 0 5.9902 1.3892 -0.2132 C 0 0 0 0 0 0 6.8276 2.6585 -0.3635 C 0 0 0 0 0 0 6.3951 3.5974 0.4794 F 0 0 0 0 0 0 8.1217 2.4463 -0.1159 F 0 0 0 0 0 0 6.7115 3.1159 -1.6102 F 0 0 0 0 0 0 4.5935 1.4753 -0.2283 C 0 0 0 0 0 0 -0.8464 -1.0312 -0.6756 C 0 0 0 0 0 0 -2.2152 -0.8024 -0.5606 C 0 0 0 0 0 0 -4.5543 1.3890 -0.9531 H 0 0 0 0 0 0 -4.7670 -0.2436 -0.3098 H 0 0 0 0 0 0 -4.4575 1.1103 0.7804 H 0 0 0 0 0 0 -3.1541 3.0576 -0.4078 H 0 0 0 0 0 0 0.6749 4.7155 2.8397 H 0 0 0 0 0 0 -0.3955 6.9587 2.6286 H 0 0 0 0 0 0 -4.2885 6.7364 -0.1883 H 0 0 0 0 0 0 -4.4684 10.8186 0.5344 H 0 0 0 0 0 0 -2.3526 10.6818 1.8997 H 0 0 0 0 0 0 0.2657 2.1292 -0.2105 H 0 0 0 0 0 0 1.0938 -1.6672 -1.8723 H 0 0 0 0 0 0 3.8077 -1.7776 0.2461 H 0 0 0 0 0 0 8.2057 -1.7803 1.3318 H 0 0 0 0 0 0 5.0208 -3.6045 -0.6565 H 0 0 0 0 0 0 6.0055 -6.2806 -0.4422 H 0 0 0 0 0 0 7.7577 -6.2758 -0.4882 H 0 0 0 0 0 0 6.9188 -6.4654 1.0418 H 0 0 0 0 0 0 7.6694 0.0547 -0.0529 H 0 0 0 0 0 0 4.1292 2.4451 -0.3414 H 0 0 0 0 0 0 -0.5150 -2.0428 -0.8628 H 0 0 0 0 0 0 -2.8972 -1.6335 -0.6685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 39 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 31 2 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 29 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 37 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 58 1 0 0 0 38 39 2 0 0 0 38 59 1 0 0 0 39 60 1 0 0 0 M END $$$$ Rofecoxib 3D Schrodinger Suite 2020-1. 36 38 0 0 1 0 999 V2000 -0.4296 1.8129 -0.0076 C 0 0 0 0 0 0 0.0001 -0.0230 0.0241 S 0 0 0 0 0 0 -0.4239 -0.5783 1.3142 O 0 0 0 0 0 0 -0.4588 -0.6311 -1.2300 O 0 0 0 0 0 0 1.7910 -0.0228 0.0057 C 0 0 0 0 0 0 2.4918 0.1319 1.2016 C 0 0 0 0 0 0 3.8833 0.1458 1.1911 C 0 0 0 0 0 0 4.5875 0.0036 -0.0111 C 0 0 0 0 0 0 3.8733 -0.1539 -1.2038 C 0 0 0 0 0 0 2.4811 -0.1659 -1.1988 C 0 0 0 0 0 0 6.0678 0.0471 -0.0484 C 0 0 0 0 0 0 6.9040 0.7878 0.7022 C 0 0 0 0 0 0 8.2726 0.4396 0.3397 C 0 0 0 0 0 0 9.3139 0.9374 0.7662 O 0 0 0 0 0 0 8.2250 -0.5507 -0.5683 O 0 0 0 0 0 0 6.8910 -0.8914 -0.8873 C 0 0 0 0 0 0 6.5705 1.8921 1.6353 C 0 0 0 0 0 0 5.6660 2.8916 1.2545 C 0 0 0 0 0 0 5.3415 3.9216 2.1331 C 0 0 0 0 0 0 5.9219 3.9567 3.3982 C 0 0 0 0 0 0 6.8222 2.9701 3.7917 C 0 0 0 0 0 0 7.1446 1.9402 2.9120 C 0 0 0 0 0 0 -1.5138 1.9201 0.0011 H 0 0 0 0 0 0 -0.0019 2.2928 0.8723 H 0 0 0 0 0 0 -0.0192 2.2584 -0.9133 H 0 0 0 0 0 0 1.9639 0.2447 2.1373 H 0 0 0 0 0 0 4.4103 0.2621 2.1268 H 0 0 0 0 0 0 4.3935 -0.2577 -2.1451 H 0 0 0 0 0 0 1.9467 -0.2813 -2.1305 H 0 0 0 0 0 0 6.7233 -0.7539 -1.9559 H 0 0 0 0 0 0 6.7023 -1.9389 -0.6500 H 0 0 0 0 0 0 5.2116 2.8731 0.2743 H 0 0 0 0 0 0 4.6437 4.6899 1.8342 H 0 0 0 0 0 0 5.6721 4.7564 4.0799 H 0 0 0 0 0 0 7.2680 3.0030 4.7750 H 0 0 0 0 0 0 7.8409 1.1764 3.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END $$$$ Salirasib 3D Schrodinger Suite 2020-1. 55 55 0 0 1 0 999 V2000 -6.3193 1.3724 -2.7550 C 0 0 0 0 0 0 -4.8558 1.7493 -2.5994 C 0 0 0 0 0 0 -3.9474 0.8537 -2.1564 C 0 0 0 0 0 0 -2.4517 1.0544 -1.9739 C 0 0 0 0 0 0 -2.0272 1.1878 -0.5004 C 0 0 0 0 0 0 -0.5184 1.2724 -0.3064 C 0 0 0 0 0 0 0.1845 0.2045 0.1261 C 0 0 0 0 0 0 1.6870 0.1142 0.3523 C 0 0 0 0 0 0 2.4841 -0.2750 -0.9107 C 0 0 0 0 0 0 1.9456 -1.4966 -1.6505 C 0 0 0 0 0 0 1.2267 -1.3552 -2.7854 C 0 0 0 0 0 0 0.6091 -2.4508 -3.6319 C 0 0 0 0 0 0 -1.0991 -2.8233 -3.1570 S 0 0 0 0 0 0 -1.7001 -3.8995 -4.4343 C 0 0 0 0 0 0 -1.2372 -5.2184 -4.4204 C 0 0 0 0 0 0 -1.6410 -6.1232 -5.3984 C 0 0 0 0 0 0 -2.5167 -5.7159 -6.3996 C 0 0 0 0 0 0 -2.9903 -4.4055 -6.4204 C 0 0 0 0 0 0 -2.5958 -3.4747 -5.4452 C 0 0 0 0 0 0 -3.1743 -2.0784 -5.5032 C 0 0 0 0 0 0 -3.4992 -1.4463 -4.5000 O 0 0 0 0 0 0 -3.3068 -1.5805 -6.7678 O 0 0 0 0 0 0 2.2677 -2.8349 -0.9983 C 0 0 0 0 0 0 0.1000 2.6233 -0.6437 C 0 0 0 0 0 0 -4.5427 3.1928 -2.9684 C 0 0 0 0 0 0 -6.6369 1.5056 -3.7898 H 0 0 0 0 0 0 -6.5040 0.3318 -2.4840 H 0 0 0 0 0 0 -6.9441 1.9966 -2.1155 H 0 0 0 0 0 0 -4.2889 -0.1410 -1.9063 H 0 0 0 0 0 0 -2.1005 1.9096 -2.5483 H 0 0 0 0 0 0 -1.9566 0.1907 -2.4203 H 0 0 0 0 0 0 -2.4155 0.3335 0.0576 H 0 0 0 0 0 0 -2.4923 2.0665 -0.0507 H 0 0 0 0 0 0 -0.3497 -0.7120 0.3336 H 0 0 0 0 0 0 1.8571 -0.6165 1.1438 H 0 0 0 0 0 0 2.0649 1.0558 0.7504 H 0 0 0 0 0 0 3.5315 -0.4428 -0.6565 H 0 0 0 0 0 0 2.4870 0.5794 -1.5901 H 0 0 0 0 0 0 1.0460 -0.3565 -3.1574 H 0 0 0 0 0 0 1.2016 -3.3635 -3.5819 H 0 0 0 0 0 0 0.6174 -2.1233 -4.6720 H 0 0 0 0 0 0 -0.5534 -5.5456 -3.6506 H 0 0 0 0 0 0 -1.2750 -7.1391 -5.3798 H 0 0 0 0 0 0 -2.8334 -6.4168 -7.1580 H 0 0 0 0 0 0 -3.6797 -4.1252 -7.2046 H 0 0 0 0 0 0 -3.6721 -0.6931 -6.7698 H 0 0 0 0 0 0 3.3439 -3.0083 -1.0092 H 0 0 0 0 0 0 1.9283 -2.8428 0.0377 H 0 0 0 0 0 0 1.7918 -3.6788 -1.4950 H 0 0 0 0 0 0 -0.1175 2.8953 -1.6765 H 0 0 0 0 0 0 -0.3067 3.3961 0.0091 H 0 0 0 0 0 0 1.1829 2.6366 -0.5323 H 0 0 0 0 0 0 -5.2245 3.8694 -2.4527 H 0 0 0 0 0 0 -3.5324 3.4987 -2.7039 H 0 0 0 0 0 0 -4.6636 3.3383 -4.0421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 3 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 2 3 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 3 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 M END $$$$ Saquinavir mesylate 3D Schrodinger Suite 2020-1. 99103 0 0 1 0 999 V2000 -0.5787 -1.7229 8.2650 C 0 0 0 0 0 0 -1.3594 -1.8945 6.9442 C 0 0 0 0 0 0 -2.1793 -3.2057 7.0308 C 0 0 0 0 0 0 -2.3125 -0.6851 6.7803 C 0 0 0 0 0 0 -0.3722 -1.9493 5.8532 N 0 0 0 0 0 0 -0.5894 -2.0985 4.5296 C 0 0 0 0 0 0 -1.7158 -2.2241 4.0447 O 0 0 0 0 0 0 0.6844 -2.1271 3.6327 C 0 0 1 0 0 0 1.2270 -3.5819 3.5521 C 0 0 0 0 0 0 0.4992 -4.4773 2.5228 C 0 0 2 0 0 0 1.1930 -5.8530 2.3752 C 0 0 0 0 0 0 0.4953 -6.7412 1.3256 C 0 0 0 0 0 0 0.3798 -6.0221 -0.0359 C 0 0 0 0 0 0 -0.2752 -4.6344 0.1112 C 0 0 0 0 0 0 0.4556 -3.7567 1.1541 C 0 0 1 0 0 0 -0.2295 -2.3817 1.3151 C 0 0 0 0 0 0 0.4722 -1.5294 2.2886 N 0 0 1 0 0 0 0.0347 -0.1235 2.2929 C 0 0 0 0 0 0 0.3218 0.6364 0.9712 C 0 0 2 0 0 0 1.7831 0.5233 0.4429 C 0 0 2 0 0 0 2.8325 1.2121 1.3577 C 0 0 0 0 0 0 4.2771 0.9119 0.9762 C 0 0 0 0 0 0 4.8493 -0.3105 1.3381 C 0 0 0 0 0 0 6.1616 -0.5980 0.9725 C 0 0 0 0 0 0 6.8968 0.3378 0.2475 C 0 0 0 0 0 0 6.3322 1.5589 -0.1154 C 0 0 0 0 0 0 5.0203 1.8475 0.2506 C 0 0 0 0 0 0 1.8619 1.0030 -0.9426 N 0 0 0 0 0 0 2.5431 0.4184 -1.9476 C 0 0 0 0 0 0 3.1957 -0.6173 -1.8129 O 0 0 0 0 0 0 2.4949 1.0784 -3.3499 C 0 0 2 0 0 0 3.9051 1.6054 -3.7511 C 0 0 0 0 0 0 4.0266 2.1753 -5.1736 C 0 0 0 0 0 0 3.2598 1.8222 -6.0675 O 0 0 0 0 0 0 5.0120 3.0503 -5.3885 N 0 0 0 0 0 0 1.4814 2.1384 -3.5161 N 0 0 0 0 0 0 0.1413 1.9768 -3.4984 C 0 0 0 0 0 0 -0.3926 0.8777 -3.3330 O 0 0 0 0 0 0 -0.6985 3.2251 -3.6822 C 0 0 0 0 0 0 -0.0546 4.4008 -3.9378 N 0 0 0 0 0 0 -0.7839 5.5376 -4.1109 C 0 0 0 0 0 0 -0.1075 6.7522 -4.3810 C 0 0 0 0 0 0 -0.8304 7.9293 -4.5628 C 0 0 0 0 0 0 -2.2202 7.9284 -4.4806 C 0 0 0 0 0 0 -2.9148 6.7502 -4.2157 C 0 0 0 0 0 0 -2.2086 5.5369 -4.0278 C 0 0 0 0 0 0 -2.8559 4.3081 -3.7585 C 0 0 0 0 0 0 -2.0941 3.1548 -3.5878 C 0 0 0 0 0 0 -0.0463 1.9934 1.1496 O 0 0 0 0 0 0 0.0227 -0.8123 8.2611 H 0 0 0 0 0 0 -1.2486 -1.6630 9.1242 H 0 0 0 0 0 0 0.0999 -2.5588 8.4429 H 0 0 0 0 0 0 -2.7940 -3.3657 6.1446 H 0 0 0 0 0 0 -1.5311 -4.0765 7.1380 H 0 0 0 0 0 0 -2.8559 -3.1966 7.8863 H 0 0 0 0 0 0 -2.9234 -0.7628 5.8804 H 0 0 0 0 0 0 -2.9997 -0.6018 7.6234 H 0 0 0 0 0 0 -1.7603 0.2536 6.7174 H 0 0 0 0 0 0 0.5881 -1.8600 6.1514 H 0 0 0 0 0 0 1.4175 -1.5159 4.1643 H 0 0 0 0 0 0 1.2483 -4.0728 4.5271 H 0 0 0 0 0 0 2.2827 -3.5121 3.2843 H 0 0 0 0 0 0 -0.5332 -4.6258 2.8462 H 0 0 0 0 0 0 1.2399 -6.3561 3.3418 H 0 0 0 0 0 0 2.2360 -5.7071 2.0884 H 0 0 0 0 0 0 -0.5000 -7.0111 1.6816 H 0 0 0 0 0 0 1.0413 -7.6779 1.2069 H 0 0 0 0 0 0 -0.1949 -6.6331 -0.7328 H 0 0 0 0 0 0 1.3722 -5.9099 -0.4749 H 0 0 0 0 0 0 -1.3194 -4.7554 0.4053 H 0 0 0 0 0 0 -0.3163 -4.1205 -0.8501 H 0 0 0 0 0 0 1.4952 -3.6028 0.8549 H 0 0 0 0 0 0 -1.2945 -2.4672 1.5329 H 0 0 0 0 0 0 -0.1899 -1.9001 0.3389 H 0 0 0 0 0 0 0.5309 0.3974 3.1133 H 0 0 0 0 0 0 -1.0352 -0.0917 2.5057 H 0 0 0 0 0 0 -0.3645 0.2655 0.2084 H 0 0 0 0 0 0 2.0199 -0.5426 0.4319 H 0 0 0 0 0 0 2.6936 0.8946 2.3919 H 0 0 0 0 0 0 2.6780 2.2924 1.3693 H 0 0 0 0 0 0 4.2754 -1.0392 1.8925 H 0 0 0 0 0 0 6.6061 -1.5433 1.2469 H 0 0 0 0 0 0 7.9142 0.1134 -0.0377 H 0 0 0 0 0 0 6.9087 2.2770 -0.6798 H 0 0 0 0 0 0 4.5806 2.7909 -0.0386 H 0 0 0 0 0 0 1.3341 1.8374 -1.1520 H 0 0 0 0 0 0 2.2245 0.2799 -4.0446 H 0 0 0 0 0 0 4.6434 0.8057 -3.6681 H 0 0 0 0 0 0 4.2186 2.3775 -3.0453 H 0 0 0 0 0 0 5.1424 3.4504 -6.3066 H 0 0 0 0 0 0 5.6351 3.3155 -4.6398 H 0 0 0 0 0 0 1.8482 3.0661 -3.6719 H 0 0 0 0 0 0 0.9713 6.7616 -4.4465 H 0 0 0 0 0 0 -0.3081 8.8517 -4.7699 H 0 0 0 0 0 0 -2.7644 8.8503 -4.6243 H 0 0 0 0 0 0 -3.9935 6.7557 -4.1534 H 0 0 0 0 0 0 -3.9335 4.2707 -3.6880 H 0 0 0 0 0 0 -2.5961 2.2196 -3.3828 H 0 0 0 0 0 0 0.0787 2.4548 0.3172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 50 1 0 0 0 1 51 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 53 1 0 0 0 3 54 1 0 0 0 3 55 1 0 0 0 4 56 1 0 0 0 4 57 1 0 0 0 4 58 1 0 0 0 5 6 1 0 0 0 5 59 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 60 1 0 0 0 9 10 1 0 0 0 9 61 1 0 0 0 9 62 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 63 1 0 0 0 11 12 1 0 0 0 11 64 1 0 0 0 11 65 1 0 0 0 12 13 1 0 0 0 12 66 1 0 0 0 12 67 1 0 0 0 13 14 1 0 0 0 13 68 1 0 0 0 13 69 1 0 0 0 14 15 1 0 0 0 14 70 1 0 0 0 14 71 1 0 0 0 15 16 1 0 0 0 15 72 1 0 0 0 16 17 1 0 0 0 16 73 1 0 0 0 16 74 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 75 1 0 0 0 18 76 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 77 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 78 1 0 0 0 21 22 1 0 0 0 21 79 1 0 0 0 21 80 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 81 1 0 0 0 24 25 2 0 0 0 24 82 1 0 0 0 25 26 1 0 0 0 25 83 1 0 0 0 26 27 2 0 0 0 26 84 1 0 0 0 27 85 1 0 0 0 28 29 1 0 0 0 28 86 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 31 87 1 0 0 0 32 33 1 0 0 0 32 88 1 0 0 0 32 89 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 90 1 0 0 0 35 91 1 0 0 0 36 37 1 0 0 0 36 92 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 48 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 41 46 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 42 93 1 0 0 0 43 44 2 0 0 0 43 94 1 0 0 0 44 45 1 0 0 0 44 95 1 0 0 0 45 46 2 0 0 0 45 96 1 0 0 0 46 47 1 0 0 0 47 48 2 0 0 0 47 97 1 0 0 0 48 98 1 0 0 0 49 99 1 0 0 0 M END $$$$ Sclareol 3D Schrodinger Suite 2020-1. 58 59 0 0 1 0 999 V2000 -2.6969 -1.1752 -3.8939 C 0 0 0 0 0 0 -1.1920 -0.7990 -3.9443 C 0 0 0 0 0 0 -0.3323 -2.0953 -4.0390 C 0 0 0 0 0 0 -0.3216 -2.9394 -2.7508 C 0 0 0 0 0 0 0.1689 -2.0914 -1.5597 C 0 0 0 0 0 0 -0.6366 -0.7707 -1.3091 C 0 0 2 0 0 0 -0.6842 0.0221 -2.6861 C 0 0 2 0 0 0 -1.3429 1.4216 -2.5256 C 0 0 0 0 0 0 -0.6102 2.2836 -1.4879 C 0 0 0 0 0 0 -0.5101 1.6151 -0.0966 C 0 0 1 0 0 0 0.0789 0.1479 -0.2051 C 0 0 2 0 0 0 1.6418 0.0531 -0.0730 C 0 0 0 0 0 0 2.5353 0.6118 -1.2113 C 0 0 0 0 0 0 4.0629 0.5770 -0.9344 C 0 0 1 0 0 0 4.8390 1.0576 -2.1771 C 0 0 0 0 0 0 4.4430 1.4208 0.2865 C 0 0 0 0 0 0 5.0530 1.0132 1.4149 C 0 0 0 0 0 0 4.4474 -0.7749 -0.7320 O 0 0 0 0 0 0 0.2349 2.5372 0.8977 C 0 0 0 0 0 0 -1.8214 1.5219 0.4385 O 0 0 0 0 0 0 -2.0632 -1.1569 -0.7912 C 0 0 0 0 0 0 -0.8769 0.0077 -5.2340 C 0 0 0 0 0 0 -3.0396 -1.5079 -4.8746 H 0 0 0 0 0 0 -2.9347 -1.9888 -3.2167 H 0 0 0 0 0 0 -3.3198 -0.3234 -3.6229 H 0 0 0 0 0 0 0.7026 -1.8326 -4.2691 H 0 0 0 0 0 0 -0.6593 -2.7077 -4.8813 H 0 0 0 0 0 0 0.3482 -3.7898 -2.8855 H 0 0 0 0 0 0 -1.2996 -3.3768 -2.5581 H 0 0 0 0 0 0 1.2125 -1.8701 -1.7740 H 0 0 0 0 0 0 0.1884 -2.6960 -0.6518 H 0 0 0 0 0 0 0.3612 0.2290 -2.9053 H 0 0 0 0 0 0 -2.4103 1.3521 -2.3206 H 0 0 0 0 0 0 -1.2865 1.9692 -3.4648 H 0 0 0 0 0 0 -1.0612 3.2738 -1.4026 H 0 0 0 0 0 0 0.3841 2.5063 -1.8675 H 0 0 0 0 0 0 -0.2007 -0.3116 0.7457 H 0 0 0 0 0 0 1.9200 -0.9838 0.1140 H 0 0 0 0 0 0 1.9332 0.5412 0.8564 H 0 0 0 0 0 0 2.2634 1.6443 -1.4141 H 0 0 0 0 0 0 2.3431 0.0626 -2.1312 H 0 0 0 0 0 0 4.6113 2.0988 -2.4090 H 0 0 0 0 0 0 5.9182 0.9796 -2.0337 H 0 0 0 0 0 0 4.5894 0.4699 -3.0620 H 0 0 0 0 0 0 4.1797 2.4661 0.2124 H 0 0 0 0 0 0 5.2660 1.7143 2.2083 H 0 0 0 0 0 0 5.3483 -0.0145 1.5676 H 0 0 0 0 0 0 4.2174 -1.2766 -1.5173 H 0 0 0 0 0 0 1.2430 2.7707 0.5541 H 0 0 0 0 0 0 -0.2785 3.4918 1.0260 H 0 0 0 0 0 0 0.3200 2.0810 1.8853 H 0 0 0 0 0 0 -1.7596 1.1964 1.3394 H 0 0 0 0 0 0 -2.8228 -0.4171 -1.0360 H 0 0 0 0 0 0 -2.4218 -2.1102 -1.1683 H 0 0 0 0 0 0 -2.0869 -1.2802 0.2915 H 0 0 0 0 0 0 0.1472 0.3835 -5.2486 H 0 0 0 0 0 0 -1.0066 -0.6038 -6.1281 H 0 0 0 0 0 0 -1.5441 0.8610 -5.3544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 M END $$$$ Sertaconazole nitrate 3D Schrodinger Suite 2020-1. 42 45 0 0 1 0 999 V2000 -3.9854 4.1846 -1.0566 C 0 0 0 0 0 0 -2.9100 3.3311 -0.8212 C 0 0 0 0 0 0 -3.1392 1.9683 -0.5481 C 0 0 0 0 0 0 -4.4939 1.5066 -0.5213 C 0 0 0 0 0 0 -5.5710 2.3785 -0.7596 C 0 0 0 0 0 0 -5.2927 3.7158 -1.0263 C 0 0 0 0 0 0 -7.2096 1.8303 -0.7288 Cl 0 0 0 0 0 0 -4.5756 -0.2126 -0.1668 S 0 0 0 0 0 0 -2.8398 -0.2786 -0.0661 C 0 0 0 0 0 0 -2.1951 0.9251 -0.2832 C 0 0 0 0 0 0 -0.6977 1.1713 -0.2600 C 0 0 0 0 0 0 -0.0096 -0.0585 -0.0488 O 0 0 0 0 0 0 1.4178 0.0207 -0.0224 C 0 0 2 0 0 0 1.9792 -1.3962 -0.2656 C 0 0 0 0 0 0 1.5571 -1.9054 -1.5627 N 0 0 0 0 0 0 2.1051 -1.6288 -2.7884 C 0 0 0 0 0 0 1.3246 -2.3186 -3.7041 C 0 0 0 0 0 0 0.3424 -2.9805 -3.1174 N 0 0 0 0 0 0 0.4879 -2.7228 -1.8392 C 0 0 0 0 0 0 1.9290 0.6075 1.3010 C 0 0 0 0 0 0 3.1531 1.2979 1.3672 C 0 0 0 0 0 0 3.5997 1.8162 2.5846 C 0 0 0 0 0 0 2.8419 1.6502 3.7427 C 0 0 0 0 0 0 1.6321 0.9612 3.6876 C 0 0 0 0 0 0 1.1808 0.4415 2.4755 C 0 0 0 0 0 0 3.4036 2.2925 5.2428 Cl 0 0 0 0 0 0 4.1485 1.5244 -0.0311 Cl 0 0 0 0 0 0 -3.8010 5.2280 -1.2665 H 0 0 0 0 0 0 -1.9044 3.7234 -0.8520 H 0 0 0 0 0 0 -6.1046 4.4033 -1.2131 H 0 0 0 0 0 0 -2.3695 -1.2265 0.1524 H 0 0 0 0 0 0 -0.4412 1.8813 0.5276 H 0 0 0 0 0 0 -0.3739 1.5972 -1.2113 H 0 0 0 0 0 0 1.7273 0.6633 -0.8495 H 0 0 0 0 0 0 1.6393 -2.0883 0.5067 H 0 0 0 0 0 0 3.0698 -1.4008 -0.2400 H 0 0 0 0 0 0 2.9681 -0.9869 -2.8912 H 0 0 0 0 0 0 1.4624 -2.3352 -4.7754 H 0 0 0 0 0 0 -0.1423 -3.0779 -1.0370 H 0 0 0 0 0 0 4.5400 2.3464 2.6311 H 0 0 0 0 0 0 1.0427 0.8255 4.5827 H 0 0 0 0 0 0 0.2434 -0.0948 2.4557 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END $$$$ Sodium Monensin 3D Schrodinger Suite 2020-1. 108112 0 0 1 0 999 V2000 -1.1057 3.9036 -0.9842 O 0 0 0 0 0 0 -1.8927 3.7015 0.1764 C 0 0 1 0 0 0 -2.2887 2.2142 0.3264 C 0 0 0 0 0 0 -1.1184 1.3362 0.8342 C 0 0 2 0 0 0 -0.5167 1.9346 1.9655 O 0 0 0 0 0 0 0.0076 3.2547 1.7419 C 0 0 2 0 0 0 0.9852 3.7546 2.8643 C 0 0 2 0 0 0 2.3349 4.1703 2.2337 C 0 0 0 0 0 0 1.1410 2.7417 4.0482 C 0 0 1 0 0 0 2.1338 3.1274 5.2019 C 0 0 1 0 0 0 3.6110 2.7683 4.8861 C 0 0 0 0 0 0 3.8323 1.6978 4.2758 O 0 5 0 0 0 0 4.5104 3.5461 5.2778 O 0 0 0 0 0 0 1.9482 4.5670 5.7449 C 0 0 0 0 0 0 -0.1588 2.5625 4.6207 O 0 0 0 0 0 0 -0.4312 1.2717 5.1550 C 0 0 0 0 0 0 -1.1826 4.2064 1.4530 C 0 0 2 0 0 0 -2.1621 4.3078 2.6476 C 0 0 0 0 0 0 -0.1979 1.0843 -0.1867 O 0 0 0 0 0 0 0.5591 -0.1038 0.0551 C 0 0 1 0 0 0 -0.2905 -0.8318 1.1150 C 0 0 0 0 0 0 -1.6008 -0.0620 1.1878 C 0 0 0 0 0 0 0.6032 -0.8488 -1.2962 C 0 0 0 0 0 0 1.9535 0.3239 0.5953 C 0 0 2 0 0 0 2.6071 1.1385 -0.3827 O 0 0 0 0 0 0 3.9959 0.8321 -0.5133 C 0 0 2 0 0 0 3.9891 -0.6760 -0.1817 C 0 0 0 0 0 0 2.9321 -0.8226 0.8918 C 0 0 0 0 0 0 4.8064 1.6691 0.5263 C 0 0 0 0 0 0 6.3289 1.4422 0.5366 C 0 0 0 0 0 0 4.4047 1.1355 -1.9931 C 0 0 1 0 0 0 3.7128 0.2636 -2.8871 O 0 0 0 0 0 0 3.9077 0.6989 -4.2307 C 0 0 2 0 0 0 5.2382 0.1250 -4.7992 C 0 0 2 0 0 0 5.3035 0.0573 -6.3502 C 0 0 1 0 0 0 5.1606 1.4225 -7.0508 C 0 0 0 0 0 0 6.6475 -0.5896 -6.7316 C 0 0 0 0 0 0 6.7991 -1.9871 -6.0958 C 0 0 1 0 0 0 8.1287 -2.6565 -6.5090 C 0 0 0 0 0 0 5.3382 -1.2238 -4.3032 O 0 0 0 0 0 0 6.5502 -1.9019 -4.5571 C 0 0 1 0 0 0 6.4138 -3.2736 -3.8698 C 0 0 0 0 0 0 5.4016 -4.0744 -4.4529 O 0 0 0 0 0 0 7.6214 -1.2701 -3.9601 O 0 0 0 0 0 0 3.8298 2.2226 -4.0775 C 0 0 0 0 0 0 4.1815 2.5386 -2.6226 C 0 0 1 0 0 0 3.1241 3.4755 -1.9920 C 0 0 0 0 0 0 -1.6176 3.6344 -1.7503 H 0 0 0 0 0 0 -2.7911 4.2949 0.0005 H 0 0 0 0 0 0 -2.6576 1.8117 -0.6186 H 0 0 0 0 0 0 -3.1117 2.1248 1.0368 H 0 0 0 0 0 0 0.6059 3.1889 0.8301 H 0 0 0 0 0 0 0.5752 4.6701 3.2904 H 0 0 0 0 0 0 2.8715 3.3018 1.8559 H 0 0 0 0 0 0 2.1869 4.8557 1.3983 H 0 0 0 0 0 0 2.9856 4.6841 2.9390 H 0 0 0 0 0 0 1.4425 1.7896 3.6064 H 0 0 0 0 0 0 1.9154 2.4753 6.0467 H 0 0 0 0 0 0 2.5318 4.7329 6.6516 H 0 0 0 0 0 0 2.2443 5.3262 5.0214 H 0 0 0 0 0 0 0.9051 4.7521 6.0024 H 0 0 0 0 0 0 -1.4476 1.2527 5.5475 H 0 0 0 0 0 0 -0.3616 0.5026 4.3844 H 0 0 0 0 0 0 0.2429 1.0088 5.9698 H 0 0 0 0 0 0 -0.8041 5.2132 1.2668 H 0 0 0 0 0 0 -2.5380 3.3329 2.9587 H 0 0 0 0 0 0 -1.6883 4.7603 3.5185 H 0 0 0 0 0 0 -3.0228 4.9283 2.3977 H 0 0 0 0 0 0 0.1824 -0.7955 2.0984 H 0 0 0 0 0 0 -0.4720 -1.8795 0.8716 H 0 0 0 0 0 0 -2.3127 -0.4164 0.4399 H 0 0 0 0 0 0 -2.0678 -0.0840 2.1737 H 0 0 0 0 0 0 1.1433 -1.7922 -1.2174 H 0 0 0 0 0 0 -0.4012 -1.0728 -1.6572 H 0 0 0 0 0 0 1.0929 -0.2495 -2.0646 H 0 0 0 0 0 0 1.8532 0.9326 1.4933 H 0 0 0 0 0 0 4.9623 -1.0506 0.1335 H 0 0 0 0 0 0 3.7195 -1.2813 -1.0474 H 0 0 0 0 0 0 2.4757 -1.8130 0.8751 H 0 0 0 0 0 0 3.4175 -0.6664 1.8567 H 0 0 0 0 0 0 4.4309 1.4707 1.5302 H 0 0 0 0 0 0 4.6378 2.7312 0.3732 H 0 0 0 0 0 0 6.7962 2.0406 1.3191 H 0 0 0 0 0 0 6.5870 0.4019 0.7316 H 0 0 0 0 0 0 6.7889 1.7348 -0.4069 H 0 0 0 0 0 0 5.4615 0.8710 -2.0553 H 0 0 0 0 0 0 3.0663 0.3144 -4.8094 H 0 0 0 0 0 0 6.0644 0.7240 -4.4103 H 0 0 0 0 0 0 4.5007 -0.5977 -6.6944 H 0 0 0 0 0 0 5.8982 2.1402 -6.6895 H 0 0 0 0 0 0 5.2936 1.3272 -8.1290 H 0 0 0 0 0 0 4.1687 1.8470 -6.8968 H 0 0 0 0 0 0 7.4729 0.0608 -6.4349 H 0 0 0 0 0 0 6.7263 -0.6598 -7.8178 H 0 0 0 0 0 0 5.9975 -2.6033 -6.5062 H 0 0 0 0 0 0 8.9925 -2.0948 -6.1517 H 0 0 0 0 0 0 8.2061 -3.6708 -6.1182 H 0 0 0 0 0 0 8.2105 -2.7257 -7.5942 H 0 0 0 0 0 0 6.1822 -3.1290 -2.8128 H 0 0 0 0 0 0 7.3606 -3.8137 -3.9202 H 0 0 0 0 0 0 5.3508 -4.9033 -3.9714 H 0 0 0 0 0 0 7.5123 -1.3453 -3.0094 H 0 0 0 0 0 0 2.8079 2.5358 -4.2995 H 0 0 0 0 0 0 4.4583 2.7569 -4.7884 H 0 0 0 0 0 0 5.1395 3.0611 -2.6302 H 0 0 0 0 0 0 2.1318 3.0224 -1.9888 H 0 0 0 0 0 0 3.3620 3.7632 -0.9714 H 0 0 0 0 0 0 3.0477 4.4021 -2.5617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 48 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 50 1 0 0 0 3 51 1 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 53 1 0 0 0 8 54 1 0 0 0 8 55 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 58 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 14 59 1 0 0 0 14 60 1 0 0 0 14 61 1 0 0 0 15 16 1 0 0 0 16 62 1 0 0 0 16 63 1 0 0 0 16 64 1 0 0 0 17 18 1 0 0 0 17 65 1 0 0 0 18 66 1 0 0 0 18 67 1 0 0 0 18 68 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 69 1 0 0 0 21 70 1 0 0 0 22 71 1 0 0 0 22 72 1 0 0 0 23 73 1 0 0 0 23 74 1 0 0 0 23 75 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 76 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 77 1 0 0 0 27 78 1 0 0 0 28 79 1 0 0 0 28 80 1 0 0 0 29 30 1 0 0 0 29 81 1 0 0 0 29 82 1 0 0 0 30 83 1 0 0 0 30 84 1 0 0 0 30 85 1 0 0 0 31 46 1 0 0 0 31 32 1 0 0 0 31 86 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 45 1 0 0 0 33 87 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 34 88 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 89 1 0 0 0 36 90 1 0 0 0 36 91 1 0 0 0 36 92 1 0 0 0 37 38 1 0 0 0 37 93 1 0 0 0 37 94 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 38 95 1 0 0 0 39 96 1 0 0 0 39 97 1 0 0 0 39 98 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 44 1 0 0 0 42 43 1 0 0 0 42 99 1 0 0 0 42100 1 0 0 0 43101 1 0 0 0 44102 1 0 0 0 45 46 1 0 0 0 45103 1 0 0 0 45104 1 0 0 0 46 47 1 0 0 0 46105 1 0 0 0 47106 1 0 0 0 47107 1 0 0 0 47108 1 0 0 0 M CHG 1 12 -1 M END $$$$ Spironolactone 3D Schrodinger Suite 2020-1. 61 65 0 0 1 0 999 V2000 -1.7160 2.1240 -0.9340 C 0 0 0 0 0 0 -0.2472 1.7845 -0.6989 C 0 0 0 0 0 0 0.6402 2.4671 -1.2087 O 0 0 0 0 0 0 0.0255 0.2913 0.3488 S 0 0 0 0 0 0 1.8575 0.1531 0.2956 C 0 0 1 0 0 0 2.4102 0.7114 1.6350 C 0 0 0 0 0 0 3.7236 0.0580 2.0883 C 0 0 0 0 0 0 4.0123 -0.0655 3.4059 C 0 0 0 0 0 0 5.2588 -0.5941 3.9398 C 0 0 0 0 0 0 5.4197 -0.7842 5.1435 O 0 0 0 0 0 0 6.3951 -0.7630 2.9273 C 0 0 0 0 0 0 5.8500 -1.2543 1.5727 C 0 0 0 0 0 0 4.6936 -0.3902 0.9610 C 0 0 1 0 0 0 3.9214 -1.2606 -0.1267 C 0 0 1 0 0 0 2.3655 -1.2864 0.0195 C 0 0 2 0 0 0 1.6443 -2.1354 -1.0882 C 0 0 2 0 0 0 1.7098 -3.6620 -0.8684 C 0 0 0 0 0 0 1.7079 -4.3029 -2.2615 C 0 0 0 0 0 0 1.5428 -3.1581 -3.2905 C 0 0 1 0 0 0 2.1276 -1.9039 -2.5518 C 0 0 2 0 0 0 3.6854 -1.9398 -2.5999 C 0 0 0 0 0 0 4.3499 -0.9878 -1.5954 C 0 0 0 0 0 0 1.6014 -0.5655 -3.1444 C 0 0 0 0 0 0 1.9847 -3.4616 -4.7306 C 0 0 0 0 0 0 0.8013 -4.1448 -5.3846 C 0 0 0 0 0 0 -0.3414 -3.5136 -4.6084 C 0 0 0 0 0 0 -1.5302 -3.4651 -4.9140 O 0 0 0 0 0 0 0.1293 -2.9650 -3.4658 O 0 0 0 0 0 0 5.3073 0.9208 0.3899 C 0 0 0 0 0 0 -1.8871 3.1927 -0.8020 H 0 0 0 0 0 0 -2.0025 1.8498 -1.9493 H 0 0 0 0 0 0 -2.3688 1.5877 -0.2448 H 0 0 0 0 0 0 2.2338 0.7760 -0.5119 H 0 0 0 0 0 0 1.6780 0.5840 2.4349 H 0 0 0 0 0 0 2.5563 1.7882 1.5397 H 0 0 0 0 0 0 3.2692 0.2756 4.1127 H 0 0 0 0 0 0 7.1555 -1.4299 3.3345 H 0 0 0 0 0 0 6.8611 0.2146 2.8036 H 0 0 0 0 0 0 5.5084 -2.2785 1.7354 H 0 0 0 0 0 0 6.6707 -1.3431 0.8594 H 0 0 0 0 0 0 4.1902 -2.3047 0.0366 H 0 0 0 0 0 0 2.1480 -1.8315 0.9412 H 0 0 0 0 0 0 0.5804 -1.9041 -1.0552 H 0 0 0 0 0 0 0.8499 -4.0036 -0.2902 H 0 0 0 0 0 0 2.5994 -3.9597 -0.3122 H 0 0 0 0 0 0 0.9513 -5.0814 -2.3737 H 0 0 0 0 0 0 2.6534 -4.8193 -2.4325 H 0 0 0 0 0 0 4.0412 -1.7402 -3.6117 H 0 0 0 0 0 0 4.0505 -2.9408 -2.3675 H 0 0 0 0 0 0 5.4314 -1.1039 -1.6775 H 0 0 0 0 0 0 4.1599 0.0485 -1.8724 H 0 0 0 0 0 0 1.8089 -0.4943 -4.2120 H 0 0 0 0 0 0 0.5237 -0.4578 -3.0172 H 0 0 0 0 0 0 2.0567 0.3064 -2.6809 H 0 0 0 0 0 0 2.8831 -4.0792 -4.7561 H 0 0 0 0 0 0 2.2366 -2.5449 -5.2666 H 0 0 0 0 0 0 0.8156 -5.2205 -5.2072 H 0 0 0 0 0 0 0.7345 -3.9504 -6.4551 H 0 0 0 0 0 0 6.0923 0.7205 -0.3398 H 0 0 0 0 0 0 4.5599 1.5427 -0.1041 H 0 0 0 0 0 0 5.7619 1.5301 1.1723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 M END $$$$ Sulconazole Nitrate 3D Schrodinger Suite 2020-1. 39 41 0 0 1 0 999 V2000 0.7406 3.2660 1.8796 C 0 0 0 0 0 0 0.5517 3.3104 3.2583 C 0 0 0 0 0 0 -0.6460 2.8555 3.8070 C 0 0 0 0 0 0 -1.6624 2.3702 2.9858 C 0 0 0 0 0 0 -1.4744 2.3269 1.6069 C 0 0 0 0 0 0 -0.2656 2.7579 1.0529 C 0 0 0 0 0 0 -0.0497 2.6808 -0.4515 C 0 0 0 0 0 0 0.0746 0.9714 -1.0790 S 0 0 0 0 0 0 1.6182 0.3315 -0.3239 C 0 0 2 0 0 0 2.2555 -0.8467 -1.1040 C 0 0 0 0 0 0 1.4692 -2.0745 -1.0497 N 0 0 0 0 0 0 1.5903 -3.1085 -0.1569 C 0 0 0 0 0 0 0.6120 -4.0232 -0.5162 C 0 0 0 0 0 0 -0.0865 -3.6143 -1.5609 N 0 0 0 0 0 0 0.4343 -2.4511 -1.8719 C 0 0 0 0 0 0 1.4760 0.0368 1.1814 C 0 0 0 0 0 0 2.4839 0.3912 2.0993 C 0 0 0 0 0 0 2.3178 0.1267 3.4604 C 0 0 0 0 0 0 1.1616 -0.4984 3.9229 C 0 0 0 0 0 0 0.1703 -0.8770 3.0215 C 0 0 0 0 0 0 0.3301 -0.6157 1.6625 C 0 0 0 0 0 0 0.9582 -0.8024 5.6092 Cl 0 0 0 0 0 0 3.9505 1.1631 1.5998 Cl 0 0 0 0 0 0 -0.8690 2.8873 5.5180 Cl 0 0 0 0 0 0 1.6759 3.6066 1.4595 H 0 0 0 0 0 0 1.3371 3.6865 3.8974 H 0 0 0 0 0 0 -2.5902 2.0204 3.4142 H 0 0 0 0 0 0 -2.2586 1.9404 0.9723 H 0 0 0 0 0 0 0.8417 3.2365 -0.7458 H 0 0 0 0 0 0 -0.8891 3.1651 -0.9516 H 0 0 0 0 0 0 2.3065 1.1664 -0.4491 H 0 0 0 0 0 0 3.2580 -1.0611 -0.7302 H 0 0 0 0 0 0 2.3834 -0.5758 -2.1531 H 0 0 0 0 0 0 2.3318 -3.0943 0.6288 H 0 0 0 0 0 0 0.4095 -4.9655 -0.0287 H 0 0 0 0 0 0 0.1208 -1.8030 -2.6773 H 0 0 0 0 0 0 3.0884 0.4121 4.1618 H 0 0 0 0 0 0 -0.7257 -1.3683 3.3714 H 0 0 0 0 0 0 -0.4515 -0.9194 0.9817 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END $$$$ Suprofen 3D Schrodinger Suite 2020-1. 30 31 0 0 1 0 999 V2000 -0.7852 1.5436 -0.1555 C 0 0 0 0 0 0 -0.1288 0.1536 0.0076 C 0 0 2 0 0 0 1.4022 0.1745 -0.1046 C 0 0 0 0 0 0 2.1594 -0.6617 0.7214 C 0 0 0 0 0 0 3.5481 -0.6742 0.6286 C 0 0 0 0 0 0 4.2042 0.1611 -0.2833 C 0 0 0 0 0 0 3.4431 0.9641 -1.1419 C 0 0 0 0 0 0 2.0544 0.9750 -1.0499 C 0 0 0 0 0 0 5.6979 0.1010 -0.3922 C 0 0 0 0 0 0 6.2859 -0.9739 -0.2555 O 0 0 0 0 0 0 6.5021 1.3258 -0.5249 C 0 0 0 0 0 0 7.8687 1.4159 -0.8003 C 0 0 0 0 0 0 8.3514 2.7283 -0.8332 C 0 0 0 0 0 0 7.3665 3.6646 -0.5662 C 0 0 0 0 0 0 5.8308 2.9209 -0.2687 S 0 0 0 0 0 0 -0.7304 -0.8607 -0.9842 C 0 0 0 0 0 0 -0.5329 -0.8216 -2.1978 O 0 0 0 0 0 0 -1.5034 -1.7936 -0.3551 O 0 0 0 0 0 0 -0.6839 1.9389 -1.1672 H 0 0 0 0 0 0 -1.8519 1.5051 0.0706 H 0 0 0 0 0 0 -0.3400 2.2683 0.5273 H 0 0 0 0 0 0 -0.3672 -0.1670 1.0244 H 0 0 0 0 0 0 1.6730 -1.3070 1.4386 H 0 0 0 0 0 0 4.1079 -1.3313 1.2797 H 0 0 0 0 0 0 3.9166 1.5760 -1.8963 H 0 0 0 0 0 0 1.4922 1.6000 -1.7272 H 0 0 0 0 0 0 8.4988 0.5558 -0.9760 H 0 0 0 0 0 0 9.3806 2.9830 -1.0388 H 0 0 0 0 0 0 7.4699 4.7388 -0.5249 H 0 0 0 0 0 0 -1.8802 -2.4273 -0.9694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 22 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 M END $$$$ TOK-001 3D Schrodinger Suite 2020-1. 61 66 0 0 1 0 999 V2000 -0.1183 -0.1043 -0.0430 C 0 0 0 0 0 0 1.4362 -0.0145 -0.0007 C 0 0 2 0 0 0 1.9265 0.7143 -1.2954 C 0 0 0 0 0 0 1.7022 -0.0646 -2.6106 C 0 0 0 0 0 0 2.2726 -1.4936 -2.5456 C 0 0 2 0 0 0 1.7382 -2.2538 -1.3118 C 0 0 0 0 0 0 2.0122 -1.4575 -0.0292 C 0 0 0 0 0 0 2.7234 -1.9966 0.9831 C 0 0 0 0 0 0 3.1159 -1.2965 2.2685 C 0 0 0 0 0 0 3.0762 0.2406 2.1195 C 0 0 2 0 0 0 1.8203 0.7311 1.3489 C 0 0 1 0 0 0 1.7924 2.2784 1.3502 C 0 0 0 0 0 0 3.0803 2.9445 0.8262 C 0 0 0 0 0 0 4.4026 2.4384 1.4841 C 0 0 1 0 0 0 4.4293 0.8945 1.6993 C 0 0 2 0 0 0 5.1777 0.2780 0.5137 C 0 0 0 0 0 0 6.0046 1.4335 0.0079 C 0 0 0 0 0 0 5.6188 2.6010 0.5591 C 0 0 0 0 0 0 6.2411 3.8403 0.2977 N 0 0 0 0 0 0 5.6208 5.0509 0.0597 C 0 0 0 0 0 0 6.4332 6.0488 -0.1675 N 0 0 0 0 0 0 7.6776 5.4894 -0.0853 C 0 0 0 0 0 0 8.9284 6.1038 -0.2432 C 0 0 0 0 0 0 10.0709 5.3152 -0.1088 C 0 0 0 0 0 0 9.9805 3.9526 0.1749 C 0 0 0 0 0 0 8.7507 3.3104 0.3385 C 0 0 0 0 0 0 7.6003 4.0999 0.2020 C 0 0 0 0 0 0 4.6335 3.1711 2.8318 C 0 0 0 0 0 0 3.6893 -1.4826 -2.5550 O 0 0 0 0 0 0 -0.5716 0.8856 0.0183 H 0 0 0 0 0 0 -0.5032 -0.5594 -0.9541 H 0 0 0 0 0 0 -0.5110 -0.6884 0.7907 H 0 0 0 0 0 0 2.9884 0.9289 -1.2307 H 0 0 0 0 0 0 1.4373 1.6849 -1.3853 H 0 0 0 0 0 0 2.1624 0.4812 -3.4357 H 0 0 0 0 0 0 0.6397 -0.1050 -2.8512 H 0 0 0 0 0 0 1.9765 -2.0338 -3.4456 H 0 0 0 0 0 0 2.1894 -3.2469 -1.2663 H 0 0 0 0 0 0 0.6677 -2.4295 -1.4162 H 0 0 0 0 0 0 3.0644 -3.0145 0.8612 H 0 0 0 0 0 0 4.1108 -1.6196 2.5768 H 0 0 0 0 0 0 2.4345 -1.6246 3.0545 H 0 0 0 0 0 0 2.9399 0.6029 3.1416 H 0 0 0 0 0 0 1.0335 0.4670 2.0602 H 0 0 0 0 0 0 1.6518 2.6134 2.3795 H 0 0 0 0 0 0 0.9092 2.6502 0.8302 H 0 0 0 0 0 0 2.9712 4.0174 0.9809 H 0 0 0 0 0 0 3.1389 2.8415 -0.2543 H 0 0 0 0 0 0 5.0932 0.7072 2.5484 H 0 0 0 0 0 0 4.5294 -0.1303 -0.2546 H 0 0 0 0 0 0 5.8145 -0.5427 0.8460 H 0 0 0 0 0 0 6.8108 1.2902 -0.6966 H 0 0 0 0 0 0 4.5459 5.1229 0.0508 H 0 0 0 0 0 0 9.0094 7.1586 -0.4618 H 0 0 0 0 0 0 11.0448 5.7682 -0.2251 H 0 0 0 0 0 0 10.8899 3.3776 0.2729 H 0 0 0 0 0 0 8.7020 2.2558 0.5647 H 0 0 0 0 0 0 3.8503 2.9339 3.5522 H 0 0 0 0 0 0 5.5867 2.8965 3.2861 H 0 0 0 0 0 0 4.6359 4.2547 2.7089 H 0 0 0 0 0 0 3.9926 -1.9512 -3.3360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M END $$$$ TSU-68 (SU6668,Orantinib) 3D Schrodinger Suite 2020-1. 41 43 0 0 1 0 999 V2000 -0.4210 2.6455 0.0405 C 0 0 0 0 0 0 -0.7951 1.1782 0.0566 C 0 0 0 0 0 0 -2.0809 0.6603 -0.0866 C 0 0 0 0 0 0 -1.9782 -0.7018 -0.0396 N 0 0 0 0 0 0 -0.6699 -1.0822 0.0514 C 0 0 0 0 0 0 0.0979 0.0805 0.0896 C 0 0 0 0 0 0 1.6120 0.1464 0.1677 C 0 0 0 0 0 0 2.2627 0.2536 -1.2315 C 0 0 0 0 0 0 3.7345 -0.1772 -1.2969 C 0 0 0 0 0 0 4.3991 -0.5256 -0.3224 O 0 0 0 0 0 0 4.2069 -0.1143 -2.5750 O 0 0 0 0 0 0 -0.2973 -2.5469 0.0792 C 0 0 0 0 0 0 -3.3778 1.3030 -0.1923 C 0 0 0 0 0 0 -4.4153 1.0131 -1.0126 C 0 0 0 0 0 0 -4.6075 0.0430 -2.0980 C 0 0 0 0 0 0 -3.7876 -0.9122 -2.7105 C 0 0 0 0 0 0 -4.2965 -1.6960 -3.7503 C 0 0 0 0 0 0 -5.6142 -1.5227 -4.1835 C 0 0 0 0 0 0 -6.4273 -0.5591 -3.5834 C 0 0 0 0 0 0 -5.9003 0.2121 -2.5477 C 0 0 0 0 0 0 -6.4882 1.2246 -1.8278 N 0 0 0 0 0 0 -5.6617 1.7569 -0.9114 C 0 0 0 0 0 0 -5.9487 2.6820 -0.1513 O 0 0 0 0 0 0 -1.1389 3.2425 -0.5228 H 0 0 0 0 0 0 -0.3621 3.0591 1.0472 H 0 0 0 0 0 0 0.5432 2.8145 -0.4390 H 0 0 0 0 0 0 -2.7603 -1.3387 -0.0933 H 0 0 0 0 0 0 2.0089 -0.7005 0.7301 H 0 0 0 0 0 0 1.9022 1.0199 0.7530 H 0 0 0 0 0 0 2.0920 1.2323 -1.6817 H 0 0 0 0 0 0 1.7607 -0.4683 -1.8786 H 0 0 0 0 0 0 5.1278 -0.3778 -2.6354 H 0 0 0 0 0 0 0.7818 -2.6980 0.0530 H 0 0 0 0 0 0 -0.6687 -3.0381 0.9788 H 0 0 0 0 0 0 -0.7128 -3.0836 -0.7741 H 0 0 0 0 0 0 -3.4698 2.1282 0.5015 H 0 0 0 0 0 0 -2.7603 -1.0557 -2.4184 H 0 0 0 0 0 0 -3.6667 -2.4337 -4.2256 H 0 0 0 0 0 0 -6.0011 -2.1286 -4.9895 H 0 0 0 0 0 0 -7.4410 -0.4201 -3.9295 H 0 0 0 0 0 0 -7.4319 1.5503 -1.9769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 3 0 0 13 36 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 M END $$$$ Tamoxifen 3D Schrodinger Suite 2020-1. 57 59 0 0 1 0 999 V2000 -7.2890 -0.1927 -2.1505 C 0 0 0 0 0 0 -6.6191 -0.9054 -0.9651 C 0 0 0 0 0 0 -5.0847 -0.8526 -0.9855 C 0 0 0 0 0 0 -4.4677 -1.5972 -2.1155 C 0 0 0 0 0 0 -3.6420 -0.9305 -3.0296 C 0 0 0 0 0 0 -3.0606 -1.6228 -4.0879 C 0 0 0 0 0 0 -3.3062 -2.9850 -4.2377 C 0 0 0 0 0 0 -4.1293 -3.6596 -3.3394 C 0 0 0 0 0 0 -4.7104 -2.9660 -2.2809 C 0 0 0 0 0 0 -4.3416 -0.1620 -0.0681 C 0 0 0 0 0 0 -2.8515 -0.1877 -0.0322 C 0 0 0 0 0 0 -2.1587 -1.4030 0.0005 C 0 0 0 0 0 0 -0.7676 -1.4240 0.0275 C 0 0 0 0 0 0 -0.0425 -0.2231 0.0317 C 0 0 0 0 0 0 1.3378 -0.1407 0.0475 O 0 0 0 0 0 0 2.1353 -1.3144 0.2181 C 0 0 0 0 0 0 2.0719 -1.9210 1.6428 C 0 0 0 0 0 0 2.8513 -1.1818 2.6437 N 0 0 0 0 0 0 2.3103 0.1489 2.9150 C 0 0 0 0 0 0 2.8932 -1.9420 3.8898 C 0 0 0 0 0 0 -0.7343 0.9871 0.0020 C 0 0 0 0 0 0 -2.1255 1.0081 -0.0262 C 0 0 0 0 0 0 -4.9488 0.6774 0.9971 C 0 0 0 0 0 0 -5.7468 1.7792 0.6652 C 0 0 0 0 0 0 -6.2981 2.5743 1.6663 C 0 0 0 0 0 0 -6.0469 2.2729 3.0026 C 0 0 0 0 0 0 -5.2483 1.1848 3.3460 C 0 0 0 0 0 0 -4.6978 0.3901 2.3440 C 0 0 0 0 0 0 -8.3750 -0.2508 -2.0745 H 0 0 0 0 0 0 -7.0162 0.8621 -2.1860 H 0 0 0 0 0 0 -7.0021 -0.6438 -3.1011 H 0 0 0 0 0 0 -6.9359 -1.9484 -0.9487 H 0 0 0 0 0 0 -7.0194 -0.4946 -0.0394 H 0 0 0 0 0 0 -3.4485 0.1270 -2.9196 H 0 0 0 0 0 0 -2.4224 -1.1052 -4.7888 H 0 0 0 0 0 0 -2.8547 -3.5229 -5.0582 H 0 0 0 0 0 0 -4.3147 -4.7164 -3.4620 H 0 0 0 0 0 0 -5.3399 -3.5007 -1.5847 H 0 0 0 0 0 0 -2.6981 -2.3392 0.0042 H 0 0 0 0 0 0 -0.2726 -2.3825 0.0429 H 0 0 0 0 0 0 3.1664 -1.0474 -0.0174 H 0 0 0 0 0 0 1.8609 -2.0609 -0.5284 H 0 0 0 0 0 0 2.4535 -2.9416 1.5838 H 0 0 0 0 0 0 1.0379 -2.0057 1.9795 H 0 0 0 0 0 0 2.8745 0.6417 3.7082 H 0 0 0 0 0 0 2.3837 0.7906 2.0378 H 0 0 0 0 0 0 1.2636 0.1038 3.2209 H 0 0 0 0 0 0 3.5047 -1.4317 4.6353 H 0 0 0 0 0 0 1.8954 -2.0855 4.3088 H 0 0 0 0 0 0 3.3382 -2.9248 3.7279 H 0 0 0 0 0 0 -0.1888 1.9195 0.0011 H 0 0 0 0 0 0 -2.6377 1.9593 -0.0512 H 0 0 0 0 0 0 -5.9363 2.0243 -0.3696 H 0 0 0 0 0 0 -6.9144 3.4226 1.4075 H 0 0 0 0 0 0 -6.4727 2.8903 3.7797 H 0 0 0 0 0 0 -5.0552 0.9593 4.3844 H 0 0 0 0 0 0 -4.0766 -0.4512 2.6161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 M END $$$$ Tazarotene 3D Schrodinger Suite 2020-1. 46 48 0 0 1 0 999 V2000 -6.6960 -2.4762 0.0012 C 0 0 0 0 0 0 -6.2620 -1.0074 0.0036 C 0 0 0 0 0 0 -4.8416 -0.9357 0.0029 O 0 0 0 0 0 0 -4.2001 0.2604 0.0098 C 0 0 0 0 0 0 -4.7824 1.3487 0.0231 O 0 0 0 0 0 0 -2.7078 0.1267 -0.0053 C 0 0 0 0 0 0 -1.8983 1.2735 -0.0172 C 0 0 0 0 0 0 -0.5409 1.2337 -0.0303 N 0 0 0 0 0 0 0.0565 0.0158 -0.0321 C 0 0 0 0 0 0 -0.6611 -1.1817 -0.0217 C 0 0 0 0 0 0 -2.0559 -1.1196 -0.0079 C 0 0 0 0 0 0 1.5101 0.0239 -0.0412 C 0 0 0 0 0 0 2.7319 0.0183 -0.0359 C 0 0 0 0 0 0 4.1873 0.0062 -0.0099 C 0 0 0 0 0 0 4.8907 -1.1237 -0.4342 C 0 0 0 0 0 0 6.2979 -1.1789 -0.4142 C 0 0 0 0 0 0 6.9782 -0.0287 0.0493 C 0 0 0 0 0 0 6.2753 1.1046 0.4624 C 0 0 0 0 0 0 4.8855 1.1240 0.4389 C 0 0 0 0 0 0 8.7448 0.0289 0.1092 S 0 0 0 0 0 0 8.9627 -1.6084 0.8477 C 0 0 0 0 0 0 8.2260 -2.7644 0.1299 C 0 0 0 0 0 0 7.0996 -2.4177 -0.9032 C 0 0 0 0 0 0 6.2074 -3.6847 -1.0142 C 0 0 0 0 0 0 7.7191 -2.1011 -2.2894 C 0 0 0 0 0 0 -7.7829 -2.5584 -0.0007 H 0 0 0 0 0 0 -6.3215 -2.9966 -0.8809 H 0 0 0 0 0 0 -6.3248 -2.9988 0.8834 H 0 0 0 0 0 0 -6.6620 -0.5027 0.8845 H 0 0 0 0 0 0 -6.6609 -0.5006 -0.8766 H 0 0 0 0 0 0 -2.3285 2.2652 -0.0157 H 0 0 0 0 0 0 -0.1591 -2.1390 -0.0236 H 0 0 0 0 0 0 -2.6126 -2.0456 0.0011 H 0 0 0 0 0 0 4.3222 -1.9705 -0.7882 H 0 0 0 0 0 0 6.8087 1.9778 0.8089 H 0 0 0 0 0 0 4.3623 2.0106 0.7692 H 0 0 0 0 0 0 8.6238 -1.5289 1.8819 H 0 0 0 0 0 0 10.0348 -1.8026 0.8895 H 0 0 0 0 0 0 7.7999 -3.3770 0.9272 H 0 0 0 0 0 0 8.9623 -3.4173 -0.3419 H 0 0 0 0 0 0 6.8019 -4.5681 -1.2521 H 0 0 0 0 0 0 5.6757 -3.8948 -0.0849 H 0 0 0 0 0 0 5.4662 -3.5913 -1.8090 H 0 0 0 0 0 0 8.2669 -2.9589 -2.6815 H 0 0 0 0 0 0 6.9451 -1.8576 -3.0186 H 0 0 0 0 0 0 8.4167 -1.2660 -2.2760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 3 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END $$$$ Teniposide 3D Schrodinger Suite 2020-1. 78 85 0 0 1 0 999 V2000 -1.7603 3.7220 -0.7032 C 0 0 0 0 0 0 -2.5903 2.5832 -0.5007 O 0 0 0 0 0 0 -2.0101 1.3491 -0.2606 C 0 0 0 0 0 0 -0.6232 1.1400 -0.1941 C 0 0 0 0 0 0 -0.0934 -0.1304 0.0487 C 0 0 0 0 0 0 -0.9704 -1.2039 0.2351 C 0 0 0 0 0 0 -2.3610 -1.0277 0.1750 C 0 0 0 0 0 0 -2.8664 0.2551 -0.0742 C 0 0 0 0 0 0 -4.2265 0.4408 -0.1354 O 0 0 0 0 0 0 -3.2737 -2.0545 0.3488 O 0 0 0 0 0 0 -2.8026 -3.3726 0.6093 C 0 0 0 0 0 0 1.4333 -0.3288 0.1267 C 0 0 1 0 0 0 2.0062 -0.3660 1.5902 C 0 0 2 0 0 0 3.4295 -0.9161 1.7318 C 0 0 1 0 0 0 3.2574 -2.2938 2.3801 C 0 0 0 0 0 0 2.0236 -2.2218 3.0716 O 0 0 0 0 0 0 1.2681 -1.1919 2.6530 C 0 0 0 0 0 0 0.1543 -0.9855 3.1308 O 0 0 0 0 0 0 4.2233 -0.9400 0.4050 C 0 0 2 0 0 0 3.4307 -1.6890 -0.6702 C 0 0 0 0 0 0 4.0523 -2.5935 -1.5521 C 0 0 0 0 0 0 3.2821 -3.2114 -2.5245 C 0 0 0 0 0 0 1.9569 -2.9402 -2.6602 C 0 0 0 0 0 0 1.3117 -2.0339 -1.8322 C 0 0 0 0 0 0 2.0425 -1.4042 -0.8018 C 0 0 0 0 0 0 1.4595 -3.6336 -3.7176 O 0 0 0 0 0 0 2.4797 -4.5166 -4.1013 C 0 0 0 0 0 0 3.6666 -4.0862 -3.4902 O 0 0 0 0 0 0 5.4826 -1.5528 0.6996 O 0 0 0 0 0 0 6.6238 -0.8677 0.2719 C 0 0 1 0 0 0 7.8564 -1.6664 0.7480 C 0 0 2 0 0 0 9.1523 -0.9528 0.2739 C 0 0 2 0 0 0 9.0845 -0.6878 -1.2414 C 0 0 1 0 0 0 7.7699 0.0334 -1.5722 C 0 0 2 0 0 0 6.6482 -0.7362 -1.1332 O 0 0 0 0 0 0 7.7443 0.2679 -3.0867 C 0 0 0 0 0 0 8.9056 1.0208 -3.4527 O 0 0 0 0 0 0 10.1043 0.3748 -3.0696 C 0 0 2 0 0 0 10.1405 0.1757 -1.6724 O 0 0 0 0 0 0 11.2693 1.2321 -3.4353 C 0 0 0 0 0 0 12.5723 1.1519 -2.9437 C 0 0 0 0 0 0 13.4481 2.0800 -3.5157 C 0 0 0 0 0 0 12.8328 2.8711 -4.4719 C 0 0 0 0 0 0 11.1602 2.4636 -4.6688 S 0 0 0 0 0 0 10.3174 -1.6762 0.6279 O 0 0 0 0 0 0 7.7987 -3.0203 0.3217 O 0 0 0 0 0 0 -2.3870 4.5960 -0.8802 H 0 0 0 0 0 0 -1.1446 3.9298 0.1732 H 0 0 0 0 0 0 -1.1154 3.5971 -1.5743 H 0 0 0 0 0 0 0.0592 1.9652 -0.3291 H 0 0 0 0 0 0 -0.5481 -2.1779 0.4310 H 0 0 0 0 0 0 -4.7150 -0.3710 0.0201 H 0 0 0 0 0 0 -3.6539 -4.0445 0.7172 H 0 0 0 0 0 0 -2.1889 -3.7474 -0.2114 H 0 0 0 0 0 0 -2.2279 -3.4160 1.5358 H 0 0 0 0 0 0 1.8375 0.5914 -0.3002 H 0 0 0 0 0 0 1.9971 0.6636 1.9507 H 0 0 0 0 0 0 3.9788 -0.2831 2.4324 H 0 0 0 0 0 0 4.0762 -2.4985 3.0708 H 0 0 0 0 0 0 3.2129 -3.0925 1.6386 H 0 0 0 0 0 0 4.3761 0.0885 0.0676 H 0 0 0 0 0 0 5.1081 -2.8058 -1.4759 H 0 0 0 0 0 0 0.2698 -1.8102 -2.0007 H 0 0 0 0 0 0 2.5888 -4.5273 -5.1863 H 0 0 0 0 0 0 2.2376 -5.5206 -3.7471 H 0 0 0 0 0 0 6.5999 0.1443 0.6868 H 0 0 0 0 0 0 7.8365 -1.6881 1.8387 H 0 0 0 0 0 0 9.2311 0.0042 0.7929 H 0 0 0 0 0 0 9.1361 -1.6452 -1.7673 H 0 0 0 0 0 0 7.7863 1.0117 -1.0839 H 0 0 0 0 0 0 6.8570 0.8376 -3.3639 H 0 0 0 0 0 0 7.7026 -0.6633 -3.6553 H 0 0 0 0 0 0 10.1318 -0.6039 -3.5567 H 0 0 0 0 0 0 12.8757 0.4438 -2.1866 H 0 0 0 0 0 0 14.4904 2.1660 -3.2461 H 0 0 0 0 0 0 13.2770 3.6571 -5.0644 H 0 0 0 0 0 0 10.2931 -2.5248 0.1792 H 0 0 0 0 0 0 7.0303 -3.4314 0.7248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 50 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 51 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 11 53 1 0 0 0 11 54 1 0 0 0 11 55 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 12 56 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 59 1 0 0 0 15 60 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 61 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 62 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 63 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 27 65 1 0 0 0 29 30 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 31 67 1 0 0 0 32 33 1 0 0 0 32 45 1 0 0 0 32 68 1 0 0 0 33 39 1 0 0 0 33 34 1 0 0 0 33 69 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 70 1 0 0 0 36 37 1 0 0 0 36 71 1 0 0 0 36 72 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 73 1 0 0 0 40 44 1 0 0 0 40 41 2 0 0 0 41 42 1 0 0 0 41 74 1 0 0 0 42 43 2 0 0 0 42 75 1 0 0 0 43 44 1 0 0 0 43 76 1 0 0 0 45 77 1 0 0 0 46 78 1 0 0 0 M END $$$$ Terfenadine 3D Schrodinger Suite 2020-1. 76 79 0 0 1 0 999 V2000 -3.0309 -1.0297 6.0518 C 0 0 0 0 0 0 -3.9732 -1.5901 4.9580 C 0 0 0 0 0 0 -3.9058 -3.1394 5.0340 C 0 0 0 0 0 0 -5.4300 -1.1736 5.2804 C 0 0 0 0 0 0 -3.5597 -1.0246 3.5749 C 0 0 0 0 0 0 -3.1511 -1.8537 2.5178 C 0 0 0 0 0 0 -2.7811 -1.3121 1.2903 C 0 0 0 0 0 0 -2.8133 0.0690 1.0921 C 0 0 0 0 0 0 -3.2181 0.9049 2.1352 C 0 0 0 0 0 0 -3.5877 0.3618 3.3617 C 0 0 0 0 0 0 -2.3803 0.6542 -0.2522 C 0 0 2 0 0 0 -1.0245 1.3951 -0.1790 C 0 0 0 0 0 0 0.1568 0.5056 0.2684 C 0 0 0 0 0 0 1.5180 1.2336 0.3389 C 0 0 0 0 0 0 1.9627 1.8113 -0.9357 N 0 0 2 0 0 0 2.2088 0.7882 -1.9681 C 0 0 0 0 0 0 2.7427 1.3976 -3.2810 C 0 0 0 0 0 0 4.0262 2.2336 -3.0503 C 0 0 0 0 0 0 3.6385 3.3246 -2.0218 C 0 0 0 0 0 0 3.1079 2.7089 -0.7101 C 0 0 0 0 0 0 4.7108 2.7742 -4.3705 C 0 0 0 0 0 0 5.9936 3.5936 -4.0510 C 0 0 0 0 0 0 6.2364 4.8231 -4.6882 C 0 0 0 0 0 0 7.3859 5.5578 -4.4110 C 0 0 0 0 0 0 8.3111 5.0720 -3.4932 C 0 0 0 0 0 0 8.0958 3.8563 -2.8530 C 0 0 0 0 0 0 6.9463 3.1225 -3.1316 C 0 0 0 0 0 0 5.0758 1.5943 -5.3141 C 0 0 0 0 0 0 5.8598 0.5250 -4.8506 C 0 0 0 0 0 0 6.1861 -0.5386 -5.6870 C 0 0 0 0 0 0 5.7314 -0.5471 -7.0012 C 0 0 0 0 0 0 4.9536 0.5000 -7.4843 C 0 0 0 0 0 0 4.6290 1.5635 -6.6468 C 0 0 0 0 0 0 3.7040 3.6090 -4.9436 O 0 0 0 0 0 0 -3.3459 1.5424 -0.7832 O 0 0 0 0 0 0 -3.0866 0.0567 6.1273 H 0 0 0 0 0 0 -3.2795 -1.4265 7.0374 H 0 0 0 0 0 0 -1.9902 -1.2888 5.8515 H 0 0 0 0 0 0 -4.5696 -3.6102 4.3072 H 0 0 0 0 0 0 -2.8957 -3.5107 4.8543 H 0 0 0 0 0 0 -4.2049 -3.5059 6.0171 H 0 0 0 0 0 0 -6.1246 -1.5361 4.5213 H 0 0 0 0 0 0 -5.7601 -1.5757 6.2395 H 0 0 0 0 0 0 -5.5473 -0.0911 5.3383 H 0 0 0 0 0 0 -3.1074 -2.9263 2.6229 H 0 0 0 0 0 0 -2.4634 -1.9715 0.4956 H 0 0 0 0 0 0 -3.2408 1.9765 1.9988 H 0 0 0 0 0 0 -3.8934 1.0324 4.1509 H 0 0 0 0 0 0 -2.2883 -0.1526 -0.9816 H 0 0 0 0 0 0 -1.1056 2.2510 0.4935 H 0 0 0 0 0 0 -0.7976 1.8109 -1.1622 H 0 0 0 0 0 0 0.2296 -0.3916 -0.3468 H 0 0 0 0 0 0 -0.0536 0.1272 1.2692 H 0 0 0 0 0 0 2.2821 0.5570 0.7263 H 0 0 0 0 0 0 1.4196 2.0415 1.0663 H 0 0 0 0 0 0 1.2888 0.2425 -2.1759 H 0 0 0 0 0 0 2.9202 0.0560 -1.5819 H 0 0 0 0 0 0 1.9638 1.9658 -3.7918 H 0 0 0 0 0 0 2.9570 0.5811 -3.9706 H 0 0 0 0 0 0 4.7215 1.5687 -2.5384 H 0 0 0 0 0 0 2.9305 4.0477 -2.4298 H 0 0 0 0 0 0 4.5127 3.9301 -1.7836 H 0 0 0 0 0 0 3.9049 2.1563 -0.2089 H 0 0 0 0 0 0 2.8101 3.5044 -0.0254 H 0 0 0 0 0 0 5.5420 5.2230 -5.4119 H 0 0 0 0 0 0 7.5595 6.5007 -4.9083 H 0 0 0 0 0 0 9.2031 5.6415 -3.2775 H 0 0 0 0 0 0 8.8174 3.4831 -2.1414 H 0 0 0 0 0 0 6.8099 2.1878 -2.6120 H 0 0 0 0 0 0 6.2196 0.4966 -3.8348 H 0 0 0 0 0 0 6.7880 -1.3551 -5.3158 H 0 0 0 0 0 0 5.9833 -1.3723 -7.6506 H 0 0 0 0 0 0 4.6025 0.4876 -8.5054 H 0 0 0 0 0 0 4.0265 2.3614 -7.0541 H 0 0 0 0 0 0 4.0393 3.9595 -5.7716 H 0 0 0 0 0 0 -4.1471 1.0459 -0.9649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 14 55 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 58 1 0 0 0 17 59 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 61 1 0 0 0 19 62 1 0 0 0 20 63 1 0 0 0 20 64 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 34 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 65 1 0 0 0 24 25 2 0 0 0 24 66 1 0 0 0 25 26 1 0 0 0 25 67 1 0 0 0 26 27 2 0 0 0 26 68 1 0 0 0 27 69 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 70 1 0 0 0 30 31 2 0 0 0 30 71 1 0 0 0 31 32 1 0 0 0 31 72 1 0 0 0 32 33 2 0 0 0 32 73 1 0 0 0 33 74 1 0 0 0 34 75 1 0 0 0 35 76 1 0 0 0 M END $$$$ Tetrabenazine 3D Schrodinger Suite 2020-1. 50 52 0 0 1 0 999 V2000 -0.2373 2.2772 -1.3073 C 0 0 0 0 0 0 -0.7133 1.4529 -0.0947 C 0 0 0 0 0 0 -0.0647 0.0466 -0.0273 C 0 0 0 0 0 0 1.4910 0.0151 0.0022 C 0 0 1 0 0 0 2.0800 0.7781 1.2215 C 0 0 0 0 0 0 3.5320 0.6676 1.3983 N 0 0 2 0 0 0 4.3045 1.4525 0.4325 C 0 0 0 0 0 0 5.7679 1.5735 0.9059 C 0 0 0 0 0 0 6.3633 0.2334 1.3327 C 0 0 0 0 0 0 7.7461 0.0687 1.4395 C 0 0 0 0 0 0 8.3159 -1.1471 1.8471 C 0 0 0 0 0 0 9.6787 -1.3545 1.9712 O 0 0 0 0 0 0 10.5795 -0.2895 1.6874 C 0 0 0 0 0 0 7.4762 -2.2252 2.1474 C 0 0 0 0 0 0 8.0813 -3.4076 2.5368 O 0 0 0 0 0 0 7.2754 -4.5386 2.8496 C 0 0 0 0 0 0 6.0873 -2.0609 2.0335 C 0 0 0 0 0 0 5.5156 -0.8470 1.6410 C 0 0 0 0 0 0 4.0005 -0.7314 1.4270 C 0 0 2 0 0 0 3.5229 -1.5662 0.2086 C 0 0 0 0 0 0 2.0223 -1.4356 -0.0619 C 0 0 0 0 0 0 1.3165 -2.4210 -0.2795 O 0 0 0 0 0 0 -2.2494 1.3479 -0.0773 C 0 0 0 0 0 0 -0.4409 1.7603 -2.2458 H 0 0 0 0 0 0 -0.7379 3.2454 -1.3474 H 0 0 0 0 0 0 0.8331 2.4782 -1.2624 H 0 0 0 0 0 0 -0.4306 2.0019 0.8043 H 0 0 0 0 0 0 -0.4227 -0.5271 -0.8850 H 0 0 0 0 0 0 -0.4478 -0.4719 0.8542 H 0 0 0 0 0 0 1.8345 0.4963 -0.9130 H 0 0 0 0 0 0 1.6097 0.4126 2.1359 H 0 0 0 0 0 0 1.8006 1.8314 1.1872 H 0 0 0 0 0 0 3.8962 2.4642 0.4103 H 0 0 0 0 0 0 4.2083 1.0822 -0.5892 H 0 0 0 0 0 0 5.8083 2.2542 1.7575 H 0 0 0 0 0 0 6.3733 2.0346 0.1245 H 0 0 0 0 0 0 8.3730 0.9152 1.2033 H 0 0 0 0 0 0 11.6023 -0.6338 1.8404 H 0 0 0 0 0 0 10.4945 0.0415 0.6512 H 0 0 0 0 0 0 10.4149 0.5607 2.3511 H 0 0 0 0 0 0 7.9198 -5.3712 3.1317 H 0 0 0 0 0 0 6.6106 -4.3365 3.6908 H 0 0 0 0 0 0 6.6821 -4.8574 1.9913 H 0 0 0 0 0 0 5.4212 -2.8842 2.2423 H 0 0 0 0 0 0 3.5389 -1.1450 2.3259 H 0 0 0 0 0 0 3.7563 -2.6204 0.3616 H 0 0 0 0 0 0 4.0474 -1.2498 -0.6931 H 0 0 0 0 0 0 -2.6227 0.8151 -0.9529 H 0 0 0 0 0 0 -2.6000 0.8166 0.8085 H 0 0 0 0 0 0 -2.7142 2.3345 -0.0668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 M END $$$$ Thonzonium Bromide 3D Schrodinger Suite 2020-1. 92 93 0 0 1 0 999 V2000 -2.7998 0.8996 -1.9529 C 0 0 0 0 0 0 -2.3916 1.5881 -0.6238 N 0 3 0 0 0 0 -2.8035 3.0922 -0.6586 C 0 0 0 0 0 0 -2.0438 3.9386 -1.7155 C 0 0 0 0 0 0 -2.8770 4.9607 -2.3648 N 0 0 0 0 0 0 -3.2663 6.1336 -1.6553 C 0 0 0 0 0 0 -3.9073 7.1266 -2.3411 N 0 0 0 0 0 0 -4.2770 8.2359 -1.6511 C 0 0 0 0 0 0 -4.0190 8.3862 -0.2894 C 0 0 0 0 0 0 -3.3560 7.3347 0.3419 C 0 0 0 0 0 0 -2.9765 6.2122 -0.3220 N 0 0 0 0 0 0 -3.0899 4.8512 -3.8192 C 0 0 0 0 0 0 -4.5612 4.7748 -4.2289 C 0 0 0 0 0 0 -5.0004 5.5146 -5.3282 C 0 0 0 0 0 0 -6.3336 5.4569 -5.7248 C 0 0 0 0 0 0 -5.4634 3.9590 -3.5401 C 0 0 0 0 0 0 -6.7961 3.9021 -3.9371 C 0 0 0 0 0 0 -7.2447 4.6488 -5.0268 C 0 0 0 0 0 0 -8.5842 4.5307 -5.3450 O 0 0 0 0 0 0 -9.1048 5.2709 -6.4443 C 0 0 0 0 0 0 -3.1990 0.9264 0.5235 C 0 0 0 0 0 0 -0.8586 1.4658 -0.3558 C 0 0 0 0 0 0 -0.3491 0.0151 -0.1907 C 0 0 0 0 0 0 1.1787 -0.0413 -0.0177 C 0 0 0 0 0 0 1.7208 -1.4773 0.1025 C 0 0 0 0 0 0 3.2535 -1.5275 0.2344 C 0 0 0 0 0 0 3.8076 -2.9620 0.3054 C 0 0 0 0 0 0 5.3441 -3.0032 0.3897 C 0 0 0 0 0 0 5.9095 -4.4343 0.4116 C 0 0 0 0 0 0 7.4494 -4.4659 0.4666 C 0 0 0 0 0 0 8.0613 -5.8771 0.3669 C 0 0 0 0 0 0 7.7586 -6.7910 1.5703 C 0 0 0 0 0 0 8.4452 -8.1641 1.4592 C 0 0 0 0 0 0 8.1641 -9.0791 2.6670 C 0 0 0 0 0 0 8.7520 -10.4983 2.5362 C 0 0 0 0 0 0 10.2919 -10.5500 2.5279 C 0 0 0 0 0 0 10.8403 -11.9821 2.4725 C 0 0 0 0 0 0 -2.6829 -0.1777 -1.8361 H 0 0 0 0 0 0 -3.8452 1.1428 -2.1501 H 0 0 0 0 0 0 -2.1578 1.2655 -2.7533 H 0 0 0 0 0 0 -2.6237 3.4774 0.3467 H 0 0 0 0 0 0 -3.8819 3.0982 -0.8245 H 0 0 0 0 0 0 -1.5969 3.3120 -2.4845 H 0 0 0 0 0 0 -1.1944 4.4261 -1.2345 H 0 0 0 0 0 0 -4.7865 9.0081 -2.2087 H 0 0 0 0 0 0 -4.3171 9.2738 0.2488 H 0 0 0 0 0 0 -3.1206 7.3804 1.3951 H 0 0 0 0 0 0 -2.5942 3.9676 -4.2227 H 0 0 0 0 0 0 -2.6090 5.7034 -4.3028 H 0 0 0 0 0 0 -4.3116 6.1421 -5.8753 H 0 0 0 0 0 0 -6.6409 6.0458 -6.5756 H 0 0 0 0 0 0 -5.1389 3.3677 -2.6982 H 0 0 0 0 0 0 -7.4867 3.2729 -3.3946 H 0 0 0 0 0 0 -10.1698 5.0628 -6.5460 H 0 0 0 0 0 0 -8.9924 6.3456 -6.2927 H 0 0 0 0 0 0 -8.6225 4.9883 -7.3812 H 0 0 0 0 0 0 -2.8705 1.3682 1.4656 H 0 0 0 0 0 0 -4.2585 1.1226 0.3501 H 0 0 0 0 0 0 -3.0149 -0.1478 0.5106 H 0 0 0 0 0 0 -0.6654 2.0568 0.5412 H 0 0 0 0 0 0 -0.3633 1.9464 -1.1995 H 0 0 0 0 0 0 -0.6267 -0.5865 -1.0558 H 0 0 0 0 0 0 -0.8111 -0.4518 0.6790 H 0 0 0 0 0 0 1.4663 0.5302 0.8664 H 0 0 0 0 0 0 1.6557 0.4508 -0.8669 H 0 0 0 0 0 0 1.4165 -2.0519 -0.7740 H 0 0 0 0 0 0 1.2652 -1.9687 0.9636 H 0 0 0 0 0 0 3.5604 -0.9761 1.1246 H 0 0 0 0 0 0 3.7036 -1.0111 -0.6151 H 0 0 0 0 0 0 3.4802 -3.5195 -0.5736 H 0 0 0 0 0 0 3.3817 -3.4750 1.1693 H 0 0 0 0 0 0 5.6723 -2.4699 1.2833 H 0 0 0 0 0 0 5.7650 -2.4634 -0.4603 H 0 0 0 0 0 0 5.5696 -4.9696 -0.4763 H 0 0 0 0 0 0 5.4976 -4.9680 1.2688 H 0 0 0 0 0 0 7.7953 -3.9821 1.3812 H 0 0 0 0 0 0 7.8436 -3.8653 -0.3545 H 0 0 0 0 0 0 9.1428 -5.7752 0.2662 H 0 0 0 0 0 0 7.7211 -6.3557 -0.5527 H 0 0 0 0 0 0 6.6818 -6.9379 1.6613 H 0 0 0 0 0 0 8.0806 -6.2982 2.4891 H 0 0 0 0 0 0 9.5203 -8.0152 1.3538 H 0 0 0 0 0 0 8.1131 -8.6593 0.5454 H 0 0 0 0 0 0 7.0848 -9.1655 2.8012 H 0 0 0 0 0 0 8.5406 -8.6117 3.5782 H 0 0 0 0 0 0 8.3638 -10.9699 1.6319 H 0 0 0 0 0 0 8.3837 -11.1013 3.3676 H 0 0 0 0 0 0 10.6798 -10.0535 3.4184 H 0 0 0 0 0 0 10.6801 -9.9947 1.6737 H 0 0 0 0 0 0 11.9307 -11.9813 2.4734 H 0 0 0 0 0 0 10.5094 -12.5665 3.3317 H 0 0 0 0 0 0 10.5107 -12.4975 1.5697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 24 65 1 0 0 0 25 26 1 0 0 0 25 66 1 0 0 0 25 67 1 0 0 0 26 27 1 0 0 0 26 68 1 0 0 0 26 69 1 0 0 0 27 28 1 0 0 0 27 70 1 0 0 0 27 71 1 0 0 0 28 29 1 0 0 0 28 72 1 0 0 0 28 73 1 0 0 0 29 30 1 0 0 0 29 74 1 0 0 0 29 75 1 0 0 0 30 31 1 0 0 0 30 76 1 0 0 0 30 77 1 0 0 0 31 32 1 0 0 0 31 78 1 0 0 0 31 79 1 0 0 0 32 33 1 0 0 0 32 80 1 0 0 0 32 81 1 0 0 0 33 34 1 0 0 0 33 82 1 0 0 0 33 83 1 0 0 0 34 35 1 0 0 0 34 84 1 0 0 0 34 85 1 0 0 0 35 36 1 0 0 0 35 86 1 0 0 0 35 87 1 0 0 0 36 37 1 0 0 0 36 88 1 0 0 0 36 89 1 0 0 0 37 90 1 0 0 0 37 91 1 0 0 0 37 92 1 0 0 0 M CHG 1 2 1 M END $$$$ Tolfenamic Acid 3D Schrodinger Suite 2020-1. 30 31 0 0 1 0 999 V2000 0.2105 -2.2823 0.7143 C 0 0 0 0 0 0 -0.6915 -1.1462 0.2221 C 0 0 0 0 0 0 -0.1589 0.0689 -0.2632 C 0 0 0 0 0 0 -1.0363 1.0834 -0.6731 C 0 0 0 0 0 0 -2.4143 0.8938 -0.6387 C 0 0 0 0 0 0 -2.9373 -0.3104 -0.1819 C 0 0 0 0 0 0 -2.0866 -1.3263 0.2508 C 0 0 0 0 0 0 -2.7997 -2.7981 0.8206 Cl 0 0 0 0 0 0 1.2349 0.2739 -0.2741 N 0 0 0 0 0 0 2.0833 1.1608 -0.9693 C 0 0 0 0 0 0 1.6630 1.6812 -2.2035 C 0 0 0 0 0 0 2.4665 2.5500 -2.9332 C 0 0 0 0 0 0 3.7165 2.9052 -2.4464 C 0 0 0 0 0 0 4.1654 2.3806 -1.2385 C 0 0 0 0 0 0 3.3762 1.4957 -0.4783 C 0 0 0 0 0 0 3.9410 0.9467 0.8282 C 0 0 0 0 0 0 3.3393 0.1492 1.5463 O 0 0 0 0 0 0 5.1862 1.4031 1.1573 O 0 0 0 0 0 0 1.2761 -2.0584 0.6840 H 0 0 0 0 0 0 -0.0388 -2.5348 1.7455 H 0 0 0 0 0 0 0.0430 -3.1772 0.1140 H 0 0 0 0 0 0 -0.6646 2.0424 -1.0001 H 0 0 0 0 0 0 -3.0768 1.6848 -0.9578 H 0 0 0 0 0 0 -4.0080 -0.4510 -0.1553 H 0 0 0 0 0 0 1.7296 -0.3167 0.3792 H 0 0 0 0 0 0 0.7121 1.3999 -2.6297 H 0 0 0 0 0 0 2.1225 2.9402 -3.8797 H 0 0 0 0 0 0 4.3449 3.5788 -3.0105 H 0 0 0 0 0 0 5.1509 2.6789 -0.9110 H 0 0 0 0 0 0 5.5008 1.0299 1.9834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 M END $$$$ Tolvaptan 3D Schrodinger Suite 2020-1. 57 60 0 0 1 0 999 V2000 -3.0293 2.0390 2.3497 C 0 0 0 0 0 0 -3.3559 1.1130 1.1805 C 0 0 0 0 0 0 -4.6840 0.6932 1.0385 C 0 0 0 0 0 0 -5.0531 -0.1755 0.0149 C 0 0 0 0 0 0 -4.0950 -0.6382 -0.8806 C 0 0 0 0 0 0 -2.7693 -0.2305 -0.7526 C 0 0 0 0 0 0 -2.3743 0.6464 0.2729 C 0 0 0 0 0 0 -0.9257 1.0795 0.3573 C 0 0 0 0 0 0 -0.6410 2.2541 0.5952 O 0 0 0 0 0 0 -0.0254 0.0940 0.1381 N 0 0 0 0 0 0 1.3802 0.1548 0.1482 C 0 0 0 0 0 0 2.0518 -0.9122 -0.4532 C 0 0 0 0 0 0 3.4494 -0.9503 -0.5103 C 0 0 0 0 0 0 4.1945 0.1043 0.0558 C 0 0 0 0 0 0 3.5196 1.1540 0.6905 C 0 0 0 0 0 0 2.1283 1.1846 0.7364 C 0 0 0 0 0 0 5.7066 0.1322 -0.0046 C 0 0 0 0 0 0 6.3201 -0.6211 0.7551 O 0 0 0 0 0 0 6.3278 0.9610 -0.9037 N 0 0 0 0 0 0 7.7952 1.0703 -0.8631 C 0 0 0 0 0 0 8.3202 2.1623 0.0863 C 0 0 0 0 0 0 7.8172 3.5895 -0.2014 C 0 0 0 0 0 0 6.2807 3.7496 -0.1392 C 0 0 2 0 0 0 5.5345 3.2241 -1.3824 C 0 0 0 0 0 0 5.5663 1.8421 -1.7002 C 0 0 0 0 0 0 4.9006 1.3860 -2.8471 C 0 0 0 0 0 0 4.1777 2.2543 -3.6569 C 0 0 0 0 0 0 4.1267 3.6062 -3.3419 C 0 0 0 0 0 0 4.8022 4.0821 -2.2210 C 0 0 0 0 0 0 3.2334 4.6933 -4.3411 Cl 0 0 0 0 0 0 5.9896 5.1004 0.1766 O 0 0 0 0 0 0 4.1165 -2.1377 -1.1992 C 0 0 0 0 0 0 -3.8381 2.0799 3.0806 H 0 0 0 0 0 0 -2.1449 1.6877 2.8823 H 0 0 0 0 0 0 -2.8287 3.0494 1.9927 H 0 0 0 0 0 0 -5.4411 1.0388 1.7276 H 0 0 0 0 0 0 -6.0817 -0.4902 -0.0828 H 0 0 0 0 0 0 -4.3791 -1.3105 -1.6766 H 0 0 0 0 0 0 -2.0515 -0.5996 -1.4717 H 0 0 0 0 0 0 -0.4045 -0.8063 -0.1155 H 0 0 0 0 0 0 1.4817 -1.7183 -0.8941 H 0 0 0 0 0 0 4.0680 1.9614 1.1523 H 0 0 0 0 0 0 1.6607 2.0124 1.2456 H 0 0 0 0 0 0 8.1191 1.3103 -1.8769 H 0 0 0 0 0 0 8.2591 0.1109 -0.6271 H 0 0 0 0 0 0 9.4097 2.1620 0.0386 H 0 0 0 0 0 0 8.0792 1.8877 1.1144 H 0 0 0 0 0 0 8.1873 3.9300 -1.1699 H 0 0 0 0 0 0 8.2873 4.2419 0.5372 H 0 0 0 0 0 0 5.9126 3.1925 0.7223 H 0 0 0 0 0 0 4.9407 0.3393 -3.1105 H 0 0 0 0 0 0 3.6637 1.8765 -4.5285 H 0 0 0 0 0 0 4.7492 5.1393 -2.0069 H 0 0 0 0 0 0 6.4074 5.6635 -0.4790 H 0 0 0 0 0 0 4.7572 -1.7968 -2.0125 H 0 0 0 0 0 0 4.7467 -2.6790 -0.4928 H 0 0 0 0 0 0 3.3921 -2.8389 -1.6153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 50 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END $$$$ Topotecan HCl 3D Schrodinger Suite 2020-1. 54 58 0 0 1 0 999 V2000 -5.7435 7.6342 2.6175 C 0 0 0 0 0 0 -6.4532 6.8846 1.4716 C 0 0 0 0 0 0 -5.8397 7.0457 0.0455 C 0 0 2 0 0 0 -4.4105 6.4888 0.0077 C 0 0 0 0 0 0 -3.3504 7.3419 0.0869 C 0 0 0 0 0 0 -3.5965 8.8488 0.1896 C 0 0 0 0 0 0 -4.8354 9.2966 -0.3823 O 0 0 0 0 0 0 -5.9601 8.5209 -0.4264 C 0 0 0 0 0 0 -6.9641 9.0683 -0.8832 O 0 0 0 0 0 0 -1.9488 6.8841 0.0893 C 0 0 0 0 0 0 -0.9913 7.6593 0.1422 O 0 0 0 0 0 0 -1.7829 5.5227 0.0386 N 0 0 0 0 0 0 -0.4752 4.8698 0.0404 C 0 0 0 0 0 0 -0.8687 3.4209 -0.0055 C 0 0 0 0 0 0 -0.0999 2.2607 -0.0154 C 0 0 0 0 0 0 -0.7470 0.9886 -0.0708 C 0 0 0 0 0 0 -2.1805 0.9875 -0.1130 C 0 0 0 0 0 0 -2.8750 -0.2412 -0.1725 C 0 0 0 0 0 0 -2.1752 -1.4414 -0.1916 C 0 0 0 0 0 0 -0.7848 -1.4604 -0.1500 C 0 0 0 0 0 0 -0.0521 -0.2653 -0.0871 C 0 0 0 0 0 0 1.4821 -0.2884 -0.0372 C 0 0 0 0 0 0 2.1074 0.1596 -1.2863 N 0 0 0 0 0 0 3.5441 0.3236 -1.0867 C 0 0 0 0 0 0 1.8828 -0.7903 -2.3747 C 0 0 0 0 0 0 -0.1546 -2.6788 -0.1770 O 0 0 0 0 0 0 -2.9154 2.1366 -0.0982 N 0 0 0 0 0 0 -2.2446 3.3112 -0.0453 C 0 0 0 0 0 0 -2.8449 4.6495 -0.0183 C 0 0 0 0 0 0 -4.1289 5.0545 -0.0381 C 0 0 0 0 0 0 -6.6822 6.2730 -0.7985 O 0 0 0 0 0 0 -6.2464 7.4491 3.5670 H 0 0 0 0 0 0 -4.7093 7.3084 2.7305 H 0 0 0 0 0 0 -5.7422 8.7124 2.4562 H 0 0 0 0 0 0 -7.4990 7.2009 1.4642 H 0 0 0 0 0 0 -6.4819 5.8253 1.7357 H 0 0 0 0 0 0 -2.8042 9.3971 -0.3216 H 0 0 0 0 0 0 -3.5562 9.1532 1.2360 H 0 0 0 0 0 0 0.0869 5.1218 0.9406 H 0 0 0 0 0 0 0.1118 5.1692 -0.8290 H 0 0 0 0 0 0 0.9774 2.3233 0.0138 H 0 0 0 0 0 0 -3.9555 -0.2451 -0.2050 H 0 0 0 0 0 0 -2.7270 -2.3691 -0.2400 H 0 0 0 0 0 0 1.8539 -1.2751 0.2441 H 0 0 0 0 0 0 1.7899 0.3649 0.7810 H 0 0 0 0 0 0 4.0218 0.6873 -1.9976 H 0 0 0 0 0 0 3.7434 1.0550 -0.3023 H 0 0 0 0 0 0 4.0224 -0.6161 -0.8040 H 0 0 0 0 0 0 2.3601 -0.4445 -3.2927 H 0 0 0 0 0 0 2.2807 -1.7782 -2.1359 H 0 0 0 0 0 0 0.8185 -0.8961 -2.5874 H 0 0 0 0 0 0 -0.7672 -3.4161 -0.2251 H 0 0 0 0 0 0 -4.9366 4.3384 -0.0816 H 0 0 0 0 0 0 -7.5797 6.6051 -0.7188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END $$$$ Ulipristal 3D Schrodinger Suite 2020-1. 72 76 0 0 1 0 999 V2000 -1.7392 4.5683 -1.8250 C 0 0 0 0 0 0 -1.5991 4.3083 -0.3241 C 0 0 0 0 0 0 -0.8450 5.0208 0.3388 O 0 0 0 0 0 0 -2.4268 3.1465 0.3299 C 0 0 2 0 0 0 -2.3520 3.1326 1.8867 C 0 0 0 0 0 0 -2.5695 1.6739 2.3074 C 0 0 0 0 0 0 -2.6209 0.8373 1.0102 C 0 0 1 0 0 0 -1.9210 1.7041 -0.0750 C 0 0 2 0 0 0 -0.3707 1.5433 0.0764 C 0 0 0 0 0 0 0.1678 0.0850 0.1687 C 0 0 2 0 0 0 -0.5424 -0.6442 1.3495 C 0 0 0 0 0 0 -0.0063 -1.2593 2.4559 C 0 0 0 0 0 0 1.5058 -1.4521 2.6829 C 0 0 0 0 0 0 1.8501 -2.7364 3.4734 C 0 0 0 0 0 0 0.9817 -2.9231 4.7161 C 0 0 0 0 0 0 1.3934 -3.4654 5.7396 O 0 0 0 0 0 0 -0.4094 -2.5475 4.5443 C 0 0 0 0 0 0 -0.8852 -1.7925 3.5255 C 0 0 0 0 0 0 -2.3764 -1.4883 3.4967 C 0 0 0 0 0 0 -2.8677 -1.5411 2.0520 C 0 0 0 0 0 0 -2.0714 -0.6175 1.1027 C 0 0 1 0 0 0 1.6987 0.0705 0.0321 C 0 0 0 0 0 0 2.3070 -0.8052 -0.8707 C 0 0 0 0 0 0 3.6907 -0.8171 -1.0197 C 0 0 0 0 0 0 4.5107 0.0480 -0.2751 C 0 0 0 0 0 0 3.8850 0.9272 0.6251 C 0 0 0 0 0 0 2.5018 0.9411 0.7760 C 0 0 0 0 0 0 5.9260 0.0414 -0.4346 N 0 0 0 0 0 0 6.7733 0.7813 0.5012 C 0 0 0 0 0 0 6.5735 -1.0207 -1.2052 C 0 0 0 0 0 0 -2.3508 1.2712 -1.5090 C 0 0 0 0 0 0 -3.8077 3.2936 -0.1074 O 0 0 0 0 0 0 -4.6362 4.3569 0.1409 C 0 0 0 0 0 0 -4.3514 5.3803 0.7627 O 0 0 0 0 0 0 -6.0213 4.1554 -0.4590 C 0 0 0 0 0 0 -2.7489 4.3598 -2.1768 H 0 0 0 0 0 0 -1.4987 5.6065 -2.0547 H 0 0 0 0 0 0 -1.0424 3.9395 -2.3777 H 0 0 0 0 0 0 -3.0775 3.7891 2.3664 H 0 0 0 0 0 0 -1.3766 3.4559 2.2538 H 0 0 0 0 0 0 -3.4993 1.5698 2.8685 H 0 0 0 0 0 0 -1.7598 1.3545 2.9647 H 0 0 0 0 0 0 -3.6769 0.7497 0.7433 H 0 0 0 0 0 0 -0.0584 2.0411 0.9940 H 0 0 0 0 0 0 0.1337 2.0873 -0.7243 H 0 0 0 0 0 0 -0.1684 -0.4263 -0.7340 H 0 0 0 0 0 0 1.9276 -0.5711 3.1682 H 0 0 0 0 0 0 2.0339 -1.6042 1.7500 H 0 0 0 0 0 0 2.9039 -2.7761 3.7501 H 0 0 0 0 0 0 1.6654 -3.6034 2.8381 H 0 0 0 0 0 0 -1.1111 -2.8800 5.2963 H 0 0 0 0 0 0 -2.5892 -0.5259 3.9594 H 0 0 0 0 0 0 -2.9424 -2.2235 4.0716 H 0 0 0 0 0 0 -3.9308 -1.2996 2.0125 H 0 0 0 0 0 0 -2.8013 -2.5684 1.6881 H 0 0 0 0 0 0 -2.2240 -1.0667 0.1205 H 0 0 0 0 0 0 1.7104 -1.4855 -1.4607 H 0 0 0 0 0 0 4.1045 -1.5170 -1.7288 H 0 0 0 0 0 0 4.4541 1.6173 1.2284 H 0 0 0 0 0 0 2.0639 1.6261 1.4863 H 0 0 0 0 0 0 6.4933 1.8342 0.5406 H 0 0 0 0 0 0 6.6676 0.3725 1.5068 H 0 0 0 0 0 0 7.8279 0.7288 0.2279 H 0 0 0 0 0 0 6.1610 -1.0868 -2.2121 H 0 0 0 0 0 0 7.6482 -0.8606 -1.2989 H 0 0 0 0 0 0 6.4188 -1.9850 -0.7195 H 0 0 0 0 0 0 -2.0805 0.2398 -1.7291 H 0 0 0 0 0 0 -3.4287 1.3408 -1.6565 H 0 0 0 0 0 0 -1.8782 1.8802 -2.2770 H 0 0 0 0 0 0 -6.5028 3.2848 -0.0135 H 0 0 0 0 0 0 -6.6504 5.0271 -0.2772 H 0 0 0 0 0 0 -5.9498 4.0007 -1.5354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 46 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 31 67 1 0 0 0 31 68 1 0 0 0 31 69 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 70 1 0 0 0 35 71 1 0 0 0 35 72 1 0 0 0 M END $$$$ Valdecoxib 3D Schrodinger Suite 2020-1. 36 38 0 0 1 0 999 V2000 -0.5805 -2.5638 -0.0138 C 0 0 0 0 0 0 -0.7707 -1.0655 0.0189 C 0 0 0 0 0 0 0.0825 0.0279 0.0102 C 0 0 0 0 0 0 -0.7899 1.1344 0.0398 C 0 0 0 0 0 0 -2.0522 0.7589 0.0451 N 0 0 0 0 0 0 -2.0531 -0.6321 0.0437 O 0 0 0 0 0 0 -0.4481 2.5914 0.0737 C 0 0 0 0 0 0 -1.1779 3.5083 -0.6933 C 0 0 0 0 0 0 -0.8561 4.8626 -0.6610 C 0 0 0 0 0 0 0.1933 5.3035 0.1412 C 0 0 0 0 0 0 0.9218 4.4024 0.9137 C 0 0 0 0 0 0 0.5995 3.0483 0.8815 C 0 0 0 0 0 0 1.5733 0.0052 -0.0378 C 0 0 0 0 0 0 2.2906 -0.8358 0.8174 C 0 0 0 0 0 0 3.6816 -0.8587 0.7698 C 0 0 0 0 0 0 4.3588 -0.0401 -0.1357 C 0 0 0 0 0 0 3.6469 0.8026 -0.9918 C 0 0 0 0 0 0 2.2562 0.8230 -0.9424 C 0 0 0 0 0 0 6.1476 -0.0821 -0.1927 S 0 0 0 0 0 0 6.5593 -1.4573 0.1100 O 0 0 0 0 0 0 6.5732 0.5773 -1.4323 O 0 0 0 0 0 0 6.6512 0.9284 1.1478 N 0 0 0 0 0 0 0.4632 -2.8451 -0.1517 H 0 0 0 0 0 0 -0.9218 -3.0300 0.9104 H 0 0 0 0 0 0 -1.1409 -3.0180 -0.8310 H 0 0 0 0 0 0 -1.9922 3.1738 -1.3200 H 0 0 0 0 0 0 -1.4182 5.5675 -1.2558 H 0 0 0 0 0 0 0.4429 6.3541 0.1662 H 0 0 0 0 0 0 1.7318 4.7523 1.5366 H 0 0 0 0 0 0 1.1654 2.3576 1.4893 H 0 0 0 0 0 0 1.7740 -1.4693 1.5238 H 0 0 0 0 0 0 4.2281 -1.5105 1.4357 H 0 0 0 0 0 0 4.1619 1.4408 -1.6946 H 0 0 0 0 0 0 1.7116 1.4748 -1.6104 H 0 0 0 0 0 0 6.4262 1.9208 1.0389 H 0 0 0 0 0 0 6.4146 0.5578 2.0719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END $$$$ Vitexicarpin 3D Schrodinger Suite 2020-1. 45 47 0 0 1 0 999 V2000 -2.9520 2.0488 -0.1527 O 0 0 0 0 0 0 -2.2218 1.0593 -0.0831 C 0 0 0 0 0 0 -2.7521 -0.3557 -0.0756 C 0 0 0 0 0 0 -4.1270 -0.6735 -0.1202 C 0 0 0 0 0 0 -5.0960 0.3000 -0.1752 O 0 0 0 0 0 0 -4.5551 -2.0094 -0.1043 C 0 0 0 0 0 0 -5.9022 -2.2868 -0.1561 O 0 0 0 0 0 0 -6.4838 -2.6113 1.1006 C 0 0 0 0 0 0 -3.6275 -3.0587 -0.0683 C 0 0 0 0 0 0 -4.1244 -4.3497 -0.0842 O 0 0 0 0 0 0 -3.2202 -5.4484 -0.0480 C 0 0 0 0 0 0 -2.2624 -2.7496 -0.0242 C 0 0 0 0 0 0 -1.8389 -1.4249 -0.0272 C 0 0 0 0 0 0 -0.4719 -1.2385 0.0093 O 0 0 0 0 0 0 0.0245 0.0262 0.0467 C 0 0 0 0 0 0 1.5069 -0.0020 0.0372 C 0 0 0 0 0 0 2.1980 -0.9350 0.8188 C 0 0 0 0 0 0 3.5917 -0.9665 0.8323 C 0 0 0 0 0 0 4.3369 -0.0578 0.0625 C 0 0 0 0 0 0 5.7204 -0.0294 0.0278 O 0 0 0 0 0 0 6.4588 -0.9697 0.8005 C 0 0 0 0 0 0 3.6464 0.8788 -0.7180 C 0 0 0 0 0 0 4.3312 1.7871 -1.4851 O 0 0 0 0 0 0 2.2508 0.9038 -0.7287 C 0 0 0 0 0 0 -0.7522 1.1348 0.0021 C 0 0 0 0 0 0 -0.2204 2.3836 -0.0189 O 0 0 0 0 0 0 -0.2348 3.0732 1.2280 C 0 0 0 0 0 0 -5.9818 -0.0676 -0.2140 H 0 0 0 0 0 0 -7.5510 -2.7894 0.9695 H 0 0 0 0 0 0 -6.0481 -3.5138 1.5320 H 0 0 0 0 0 0 -6.3685 -1.7943 1.8151 H 0 0 0 0 0 0 -3.7858 -6.3799 -0.0623 H 0 0 0 0 0 0 -2.5588 -5.4505 -0.9155 H 0 0 0 0 0 0 -2.6191 -5.4419 0.8625 H 0 0 0 0 0 0 -1.5135 -3.5261 0.0066 H 0 0 0 0 0 0 1.6543 -1.6433 1.4275 H 0 0 0 0 0 0 4.0766 -1.7056 1.4517 H 0 0 0 0 0 0 7.5248 -0.7984 0.6513 H 0 0 0 0 0 0 6.2540 -0.8615 1.8666 H 0 0 0 0 0 0 6.2434 -1.9949 0.4955 H 0 0 0 0 0 0 3.7544 2.3800 -1.9717 H 0 0 0 0 0 0 1.7445 1.6307 -1.3471 H 0 0 0 0 0 0 0.2457 4.0437 1.1067 H 0 0 0 0 0 0 -1.2479 3.2503 1.5920 H 0 0 0 0 0 0 0.3190 2.5235 1.9911 H 0 0 0 0 0 0 1 2 2 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 2 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END $$$$ Vorapaxar 3D Schrodinger Suite 2020-1. 69 73 0 0 1 0 999 V2000 -4.5239 1.2164 0.1052 C 0 0 0 0 0 0 -3.1471 1.6942 0.5763 C 0 0 0 0 0 0 -2.1400 0.8607 0.0161 O 0 0 0 0 0 0 -0.8372 1.0805 0.2806 C 0 0 0 0 0 0 -0.4066 1.9736 1.0147 O 0 0 0 0 0 0 -0.0753 0.1473 -0.4083 N 0 0 0 0 0 0 1.3854 0.0871 -0.3298 C 0 0 1 0 0 0 1.9452 -0.4164 1.0254 C 0 0 0 0 0 0 3.4816 -0.5110 1.0334 C 0 0 0 0 0 0 4.0449 -1.3622 -0.1360 C 0 0 1 0 0 0 3.5734 -0.7184 -1.4689 C 0 0 2 0 0 0 2.0247 -0.6679 -1.5171 C 0 0 0 0 0 0 4.1118 -1.5173 -2.6754 C 0 0 0 0 0 0 5.6389 -1.7267 -2.6694 C 0 0 2 0 0 0 6.2377 -2.1406 -1.3242 C 0 0 2 0 0 0 5.6018 -1.4287 -0.0868 C 0 0 2 0 0 0 6.0773 -2.1248 1.1840 C 0 0 0 0 0 0 6.8473 -1.5480 2.1274 C 0 0 0 0 0 0 7.3450 -2.1814 3.3652 C 0 0 0 0 0 0 7.0109 -3.4755 3.6206 N 0 0 0 0 0 0 7.4860 -4.0557 4.7517 C 0 0 0 0 0 0 8.3063 -3.3974 5.6795 C 0 0 0 0 0 0 8.6313 -2.0623 5.3960 C 0 0 0 0 0 0 8.1532 -1.4476 4.2378 C 0 0 0 0 0 0 8.8095 -4.0839 6.9069 C 0 0 0 0 0 0 9.0076 -3.3754 8.1025 C 0 0 0 0 0 0 9.4792 -4.0154 9.2491 C 0 0 0 0 0 0 9.7618 -5.3792 9.2192 C 0 0 0 0 0 0 9.5730 -6.1005 8.0424 C 0 0 0 0 0 0 9.1006 -5.4571 6.8981 C 0 0 0 0 0 0 9.6602 -3.3128 10.3901 F 0 0 0 0 0 0 7.7221 -1.7734 -1.5067 C 0 0 2 0 0 0 7.6846 -0.6209 -2.3496 O 0 0 0 0 0 0 6.5168 -0.5292 -3.0253 C 0 0 0 0 0 0 6.2533 0.4282 -3.7500 O 0 0 0 0 0 0 8.5900 -2.8636 -2.1653 C 0 0 0 0 0 0 -5.3129 1.8479 0.5139 H 0 0 0 0 0 0 -4.6017 1.2487 -0.9821 H 0 0 0 0 0 0 -4.7179 0.1926 0.4263 H 0 0 0 0 0 0 -3.0951 1.6638 1.6660 H 0 0 0 0 0 0 -2.9881 2.7287 0.2678 H 0 0 0 0 0 0 -0.5529 -0.5432 -0.9686 H 0 0 0 0 0 0 1.7383 1.1156 -0.4429 H 0 0 0 0 0 0 1.5393 -1.4069 1.2375 H 0 0 0 0 0 0 1.6247 0.2375 1.8376 H 0 0 0 0 0 0 3.8188 -0.9044 1.9929 H 0 0 0 0 0 0 3.9061 0.4936 0.9902 H 0 0 0 0 0 0 3.6355 -2.3730 -0.0725 H 0 0 0 0 0 0 3.9699 0.2986 -1.5087 H 0 0 0 0 0 0 1.7037 -0.2364 -2.4669 H 0 0 0 0 0 0 1.6459 -1.6918 -1.5269 H 0 0 0 0 0 0 3.7632 -1.1100 -3.6260 H 0 0 0 0 0 0 3.6560 -2.5085 -2.6407 H 0 0 0 0 0 0 5.8693 -2.4853 -3.4185 H 0 0 0 0 0 0 6.1166 -3.2196 -1.2066 H 0 0 0 0 0 0 5.9552 -0.3945 -0.0884 H 0 0 0 0 0 0 5.7595 -3.1513 1.3017 H 0 0 0 0 0 0 7.1421 -0.5193 1.9749 H 0 0 0 0 0 0 7.1802 -5.0799 4.9058 H 0 0 0 0 0 0 9.2648 -1.4956 6.0625 H 0 0 0 0 0 0 8.4153 -0.4212 4.0246 H 0 0 0 0 0 0 8.7872 -2.3194 8.1549 H 0 0 0 0 0 0 10.1266 -5.8762 10.1061 H 0 0 0 0 0 0 9.7942 -7.1572 8.0156 H 0 0 0 0 0 0 8.9725 -6.0377 5.9964 H 0 0 0 0 0 0 8.1775 -1.5060 -0.5524 H 0 0 0 0 0 0 8.6452 -3.7497 -1.5326 H 0 0 0 0 0 0 8.1942 -3.1710 -3.1338 H 0 0 0 0 0 0 9.6092 -2.5085 -2.3209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 49 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 34 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 18 2 3 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 24 61 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 64 1 0 0 0 30 65 1 0 0 0 32 33 1 0 0 0 32 36 1 0 0 0 32 66 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 36 69 1 0 0 0 M END $$$$ Z-Ligustilide 3D Schrodinger Suite 2020-1. 28 29 0 0 1 0 999 V2000 -0.2391 1.5460 -0.2084 C 0 0 0 0 0 0 0.4906 0.2129 -0.4195 C 0 0 0 0 0 0 1.2300 -0.2693 0.8390 C 0 0 0 0 0 0 1.9581 -1.5864 0.6350 C 0 0 0 0 0 0 3.2764 -1.7673 0.4176 C 0 0 0 0 0 0 4.3698 -0.8321 0.2758 C 0 0 0 0 0 0 5.4621 -1.5768 0.0777 C 0 0 0 0 0 0 6.7833 -1.0335 -0.1421 C 0 0 0 0 0 0 6.9570 0.2912 -0.2828 C 0 0 0 0 0 0 5.8006 1.2923 -0.2281 C 0 0 0 0 0 0 4.4421 0.6993 0.2886 C 0 0 0 0 0 0 5.0880 -2.9755 0.0793 C 0 0 0 0 0 0 5.8136 -3.9559 -0.0806 O 0 0 0 0 0 0 3.7596 -3.0189 0.2886 O 0 0 0 0 0 0 -0.7497 1.8589 -1.1196 H 0 0 0 0 0 0 -0.9886 1.4661 0.5798 H 0 0 0 0 0 0 0.4568 2.3383 0.0694 H 0 0 0 0 0 0 1.2001 0.3205 -1.2414 H 0 0 0 0 0 0 -0.2284 -0.5440 -0.7366 H 0 0 0 0 0 0 0.5227 -0.4188 1.6557 H 0 0 0 0 0 0 1.9311 0.4913 1.1770 H 0 0 0 0 0 0 1.3280 -2.4629 0.6861 H 0 0 0 0 0 0 7.6574 -1.6674 -0.1876 H 0 0 0 0 0 0 7.9593 0.6577 -0.4513 H 0 0 0 0 0 0 5.6663 1.6968 -1.2320 H 0 0 0 0 0 0 6.0871 2.1390 0.3968 H 0 0 0 0 0 0 4.2902 1.0396 1.3136 H 0 0 0 0 0 0 3.6249 1.1347 -0.2871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 2 3 0 0 4 22 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M END $$$$ Zaltoprofen 3D Schrodinger Suite 2020-1. 35 37 0 0 1 0 999 V2000 -0.0337 -0.0838 -0.0403 C 0 0 0 0 0 0 1.5053 0.0444 -0.0139 C 0 0 2 0 0 0 2.0009 0.7610 1.2479 C 0 0 0 0 0 0 2.7939 0.0749 2.1747 C 0 0 0 0 0 0 3.2567 0.6993 3.3378 C 0 0 0 0 0 0 2.9136 2.0387 3.5758 C 0 0 0 0 0 0 2.1233 2.7299 2.6568 C 0 0 0 0 0 0 1.6666 2.0968 1.5032 C 0 0 0 0 0 0 3.5254 2.8488 5.0224 S 0 0 0 0 0 0 5.2787 2.9258 4.7402 C 0 0 0 0 0 0 5.8793 4.1818 4.8712 C 0 0 0 0 0 0 7.2449 4.3520 4.6677 C 0 0 0 0 0 0 8.0342 3.2595 4.3306 C 0 0 0 0 0 0 7.4599 1.9977 4.2010 C 0 0 0 0 0 0 6.0780 1.8008 4.4046 C 0 0 0 0 0 0 5.5942 0.3692 4.2415 C 0 0 0 0 0 0 6.4130 -0.5161 3.9811 O 0 0 0 0 0 0 4.1216 -0.0402 4.3483 C 0 0 0 0 0 0 2.0587 0.7178 -1.2864 C 0 0 0 0 0 0 1.4944 1.6424 -1.8697 O 0 0 0 0 0 0 3.2589 0.1853 -1.6598 O 0 0 0 0 0 0 -0.5263 0.8895 -0.0629 H 0 0 0 0 0 0 -0.3732 -0.6444 -0.9127 H 0 0 0 0 0 0 -0.3965 -0.6120 0.8422 H 0 0 0 0 0 0 1.8943 -0.9761 0.0020 H 0 0 0 0 0 0 3.0594 -0.9567 1.9924 H 0 0 0 0 0 0 1.8638 3.7633 2.8345 H 0 0 0 0 0 0 1.0545 2.6494 0.8053 H 0 0 0 0 0 0 5.2799 5.0425 5.1314 H 0 0 0 0 0 0 7.6899 5.3308 4.7709 H 0 0 0 0 0 0 9.0946 3.3885 4.1711 H 0 0 0 0 0 0 8.1236 1.1851 3.9407 H 0 0 0 0 0 0 4.0156 -1.1160 4.2034 H 0 0 0 0 0 0 3.7716 0.1582 5.3613 H 0 0 0 0 0 0 3.6171 0.6081 -2.4433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 25 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END $$$$ p-Anisaldehyde 3D Schrodinger Suite 2020-1. 18 18 0 0 1 0 999 V2000 -0.7131 1.2159 0.0000 C 0 0 0 0 0 0 0.0380 0.0067 0.0000 O 0 0 0 0 0 0 1.4183 0.0703 -0.0000 C 0 0 0 0 0 0 2.0969 -1.1487 -0.0000 C 0 0 0 0 0 0 3.4886 -1.1864 -0.0000 C 0 0 0 0 0 0 4.2189 0.0043 -0.0000 C 0 0 0 0 0 0 3.5477 1.2313 -0.0000 C 0 0 0 0 0 0 2.1557 1.2649 -0.0000 C 0 0 0 0 0 0 5.7027 -0.0547 -0.0000 C 0 0 0 0 0 0 6.4427 0.9290 -0.0000 O 0 0 0 0 0 0 -1.7768 0.9786 0.0000 H 0 0 0 0 0 0 -0.5087 1.8140 0.8893 H 0 0 0 0 0 0 -0.5087 1.8140 -0.8893 H 0 0 0 0 0 0 1.5402 -2.0745 -0.0000 H 0 0 0 0 0 0 3.9865 -2.1461 -0.0000 H 0 0 0 0 0 0 4.0940 2.1641 -0.0000 H 0 0 0 0 0 0 1.6674 2.2275 0.0000 H 0 0 0 0 0 0 6.1192 -1.0626 -0.0000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 M END $$$$ LF3 3D Schrodinger Suite 2020-1. 37 39 0 0 1 0 999 V2000 -2.5095 2.6442 0.8511 C 0 0 0 0 0 0 -2.1199 3.6716 -0.0000 C 0 0 0 0 0 0 -1.0354 3.4954 -0.8511 C 0 0 0 0 0 0 -0.3405 2.2917 -0.8511 C 0 0 0 0 0 0 -0.7300 1.2644 0.0000 C 0 0 0 0 0 0 -1.8146 1.4406 0.8511 C 0 0 0 0 0 0 -2.2350 0.3318 1.7696 C 0 0 0 0 0 0 -3.2079 0.5323 2.5119 O 0 5 0 0 0 0 -1.6295 -0.7501 1.7862 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 1.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.1549 -0.8511 -0.8511 C 0 0 0 0 0 0 3.5447 -0.8511 -0.8511 C 0 0 0 0 0 0 4.2947 -1.7697 -1.7696 C 0 0 0 0 0 0 5.4553 -1.2016 -2.0929 F 0 0 0 0 0 0 4.5099 -2.9245 -1.1419 F 0 0 0 0 0 0 3.5645 -1.9735 -2.8648 F 0 0 0 0 0 0 2.1549 0.8511 0.8511 C 0 0 0 0 0 0 3.5447 0.8511 0.8511 C 0 0 0 0 0 0 4.2397 0.0000 0.0000 C 0 0 0 0 0 0 4.2347 1.6962 1.6962 O 0 0 0 0 0 0 3.4432 2.4955 2.4955 C 0 0 0 0 0 0 2.9334 1.9404 3.8062 C 0 0 0 0 0 0 4.0059 3.0060 3.8027 C 0 0 0 0 0 0 -3.3539 2.7814 1.5137 H 0 0 0 0 0 0 -2.6610 4.6087 -0.0000 H 0 0 0 0 0 0 -0.7321 4.2952 -1.5137 H 0 0 0 0 0 0 0.5039 2.1545 -1.5137 H 0 0 0 0 0 0 -0.5174 -0.8963 0.0001 H 0 0 0 0 0 0 1.6139 -1.5137 -1.5137 H 0 0 0 0 0 0 1.6139 1.5137 1.5137 H 0 0 0 0 0 0 5.3217 0.0000 0.0000 H 0 0 0 0 0 0 2.7922 3.1489 1.9107 H 0 0 0 0 0 0 1.9267 2.2065 4.1356 H 0 0 0 0 0 0 3.2041 0.9205 4.0879 H 0 0 0 0 0 0 5.0249 2.7295 4.0820 H 0 0 0 0 0 0 3.7475 4.0154 4.1297 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M CHG 1 8 -1 M END $$$$ LF6 3D Schrodinger Suite 2020-1. 50 52 0 0 1 0 999 V2000 -3.1480 -1.9286 2.1164 C 0 0 0 0 0 0 -3.4457 -2.7233 3.3008 C 0 0 0 0 0 0 -2.7776 -3.8877 3.4344 C 0 0 0 0 0 0 -1.8537 -4.3388 2.5217 N 0 0 0 0 0 0 -1.5224 -3.6538 1.3925 C 0 0 0 0 0 0 -0.6919 -4.0792 0.5908 O 0 0 0 0 0 0 -2.2332 -2.3880 1.2247 C 0 0 0 0 0 0 -1.9145 -1.5828 0.0000 C 0 0 0 0 0 0 -0.4958 -1.2377 -0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.7088 1.0022 -0.0000 O 0 0 0 0 0 0 1.4600 0.0000 0.0000 N 0 0 0 0 0 0 1.9366 -0.7458 -1.1688 C 0 0 0 0 0 0 3.4784 -0.7831 -1.1979 C 0 0 0 0 0 0 1.9366 1.3864 0.0000 C 0 0 0 0 0 0 3.4784 1.4311 0.0158 C 0 0 0 0 0 0 4.0902 0.6292 -1.1478 C 0 0 0 0 0 0 5.5825 0.5559 -1.0141 C 0 0 0 0 0 0 6.1491 -0.2297 -2.1595 C 0 0 0 0 0 0 7.6413 -0.3029 -2.0258 C 0 0 0 0 0 0 8.2182 -1.3566 -1.3182 C 0 0 0 0 0 0 7.4338 -2.3036 -0.7581 F 0 0 0 0 0 0 9.6025 -1.4343 -1.1880 C 0 0 0 0 0 0 10.4116 -0.4588 -1.7650 C 0 0 0 0 0 0 11.7547 -0.5350 -1.6381 F 0 0 0 0 0 0 9.8372 0.5959 -2.4730 C 0 0 0 0 0 0 8.4497 0.6768 -2.6055 C 0 0 0 0 0 0 -3.6508 -0.9835 1.9507 H 0 0 0 0 0 0 -4.1684 -2.3943 4.0374 H 0 0 0 0 0 0 -2.9039 -4.5718 4.2654 H 0 0 0 0 0 0 -1.3648 -5.2136 2.6410 H 0 0 0 0 0 0 -2.1461 -2.1679 -0.8900 H 0 0 0 0 0 0 -2.5104 -0.6701 -0.0000 H 0 0 0 0 0 0 0.0494 -2.0879 -0.0000 H 0 0 0 0 0 0 1.5382 -1.7621 -1.1396 H 0 0 0 0 0 0 1.5486 -0.2894 -2.0827 H 0 0 0 0 0 0 3.8400 -1.3703 -0.3519 H 0 0 0 0 0 0 3.8189 -1.3069 -2.0922 H 0 0 0 0 0 0 1.5486 1.9114 -0.8763 H 0 0 0 0 0 0 1.5382 1.9085 0.8724 H 0 0 0 0 0 0 3.8189 2.4667 -0.0237 H 0 0 0 0 0 0 3.8400 1.0337 0.9659 H 0 0 0 0 0 0 3.8908 1.1451 -2.0890 H 0 0 0 0 0 0 5.9980 1.5635 -1.0238 H 0 0 0 0 0 0 5.8395 0.0659 -0.0750 H 0 0 0 0 0 0 5.7335 -1.2373 -2.1498 H 0 0 0 0 0 0 5.8921 0.2603 -3.0986 H 0 0 0 0 0 0 10.0478 -2.2498 -0.6404 H 0 0 0 0 0 0 10.4723 1.3486 -2.9176 H 0 0 0 0 0 0 8.0032 1.4944 -3.1545 H 0 0 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 17 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END $$$$ LF9 3D Schrodinger Suite 2020-1. 38 39 0 0 1 0 999 V2000 -2.0754 -3.5136 0.4233 N 0 0 0 0 0 0 -2.8347 -2.5027 -0.0000 C 0 0 0 0 0 0 -4.0047 -2.6456 -0.3428 O 0 0 0 0 0 0 -2.0847 -1.2036 0.0000 C 0 0 0 0 0 0 -0.6949 -1.2036 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.6949 1.2036 0.0000 C 0 0 0 0 0 0 -2.0847 1.2036 0.0000 C 0 0 0 0 0 0 -2.7797 0.0000 0.0000 C 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.1889 0.0024 1.0248 O 0 0 0 0 0 0 2.0074 -0.0000 -1.2516 N 0 0 0 0 0 0 1.1077 -0.0924 -2.4155 C 0 0 0 0 0 0 3.4581 -0.0698 -1.5152 C 0 0 0 0 0 0 3.7283 -1.4495 -2.1579 C 0 0 2 0 0 0 5.1765 -1.5549 -2.5340 C 0 0 0 0 0 0 2.8451 -1.7074 -3.3944 C 0 0 0 0 0 0 1.3580 -1.4731 -3.0638 C 0 0 1 0 0 0 0.8736 -2.5524 -2.1416 C 0 0 0 0 0 0 -0.3131 -2.9007 -2.2307 O 0 5 0 0 0 0 1.6352 -3.0793 -1.3169 O 0 0 0 0 0 0 -1.1109 -3.4409 0.7141 H 0 0 0 0 0 0 -2.3718 -4.4756 0.5050 H 0 0 0 0 0 0 -0.1539 -2.1407 0.0000 H 0 0 0 0 0 0 -0.1539 2.1407 0.0000 H 0 0 0 0 0 0 -2.6258 2.1407 -0.0000 H 0 0 0 0 0 0 -3.8617 0.0000 0.0000 H 0 0 0 0 0 0 0.0532 0.0295 -2.1557 H 0 0 0 0 0 0 1.3558 0.7036 -3.1206 H 0 0 0 0 0 0 3.7338 0.7289 -2.2064 H 0 0 0 0 0 0 4.0605 0.0643 -0.6138 H 0 0 0 0 0 0 3.5561 -2.2325 -1.4168 H 0 0 0 0 0 0 5.4152 -0.7941 -3.2772 H 0 0 0 0 0 0 5.7938 -1.4040 -1.6484 H 0 0 0 0 0 0 5.3730 -2.5432 -2.9497 H 0 0 0 0 0 0 3.1475 -1.0386 -4.2027 H 0 0 0 0 0 0 2.9975 -2.7221 -3.7666 H 0 0 0 0 0 0 0.7579 -1.5663 -3.9702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 M CHG 1 20 -1 M END $$$$ LF25 3D Schrodinger Suite 2020-1. 47 49 0 0 1 0 999 V2000 -0.7508 -6.1034 6.7131 F 0 0 0 0 0 0 -0.9064 -5.8733 5.4104 C 0 0 0 0 0 0 0.2602 -5.5362 4.8629 F 0 0 0 0 0 0 -1.3975 -6.9562 4.8101 F 0 0 0 0 0 0 -1.8719 -4.7395 5.2305 C 0 0 0 0 0 0 -2.8699 -4.4843 6.1091 C 0 0 0 0 0 0 -3.8003 -3.3606 5.8994 C 0 0 0 0 0 0 -4.6867 -3.1770 6.7297 O 0 0 0 0 0 0 -3.6461 -2.5662 4.7952 N 0 5 0 0 0 0 -2.6316 -2.8470 3.9260 C 0 0 0 0 0 0 -1.7480 -3.8654 4.0688 C 0 0 0 0 0 0 -2.3725 -2.1397 2.7974 O 0 0 0 0 0 0 -1.2832 -2.7562 2.2302 C 0 0 0 0 0 0 -0.8522 -3.8299 2.9717 C 0 0 0 0 0 0 -0.8226 -2.1236 0.9505 C 0 0 0 0 0 0 -0.7786 -2.7175 -0.1313 O 0 0 0 0 0 0 -0.4615 -0.8318 1.1238 N 0 0 0 0 0 0 -0.5669 -0.2225 2.4579 C 0 0 0 0 0 0 -1.8880 0.5461 2.6651 C 0 0 0 0 0 0 -1.9768 1.7781 1.9491 O 0 0 0 0 0 0 -1.9334 1.6945 0.5255 C 0 0 0 0 0 0 -0.5051 1.4600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.0000 0.7071 -1.2247 C 0 0 0 0 0 0 1.5000 0.0000 -2.4495 C 0 0 0 0 0 0 3.5000 0.7071 -1.2247 C 0 0 0 0 0 0 -2.9999 -5.1035 6.9813 H 0 0 0 0 0 0 -0.0233 -4.4837 2.7552 H 0 0 0 0 0 0 -0.4795 -0.9806 3.2395 H 0 0 0 0 0 0 0.2704 0.4598 2.6137 H 0 0 0 0 0 0 -2.7443 -0.0866 2.4227 H 0 0 0 0 0 0 -1.9885 0.7843 3.7247 H 0 0 0 0 0 0 -2.6329 0.9484 0.1421 H 0 0 0 0 0 0 -2.2879 2.6561 0.1512 H 0 0 0 0 0 0 -0.4377 1.8373 -1.0211 H 0 0 0 0 0 0 0.1803 2.0791 0.5802 H 0 0 0 0 0 0 -0.2854 -0.4595 -0.9496 H 0 0 0 0 0 0 1.8633 0.5138 0.8900 H 0 0 0 0 0 0 1.8633 -1.0277 -0.0000 H 0 0 0 0 0 0 1.6367 1.7348 -1.2247 H 0 0 0 0 0 0 1.8633 -1.0277 -2.4495 H 0 0 0 0 0 0 0.4100 0.0000 -2.4495 H 0 0 0 0 0 0 1.8633 0.5138 -3.3395 H 0 0 0 0 0 0 3.8633 -0.3206 -1.2247 H 0 0 0 0 0 0 3.8633 1.2209 -2.1147 H 0 0 0 0 0 0 3.8633 1.2209 -0.3348 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M CHG 1 9 -1 M END $$$$ LF26 3D Schrodinger Suite 2020-1. 45 48 0 0 1 0 999 V2000 -0.4962 5.5433 -2.9211 O 0 0 0 0 0 0 -0.3481 4.3997 -2.4849 C 0 0 0 0 0 0 0.1030 3.3876 -3.2612 O 0 0 0 0 0 0 0.1904 2.1656 -2.5375 C 0 0 0 0 0 0 -0.2709 2.5081 -1.1532 C 0 0 0 0 0 0 -0.5916 3.8529 -1.1340 C 0 0 0 0 0 0 -0.4065 1.7330 0.0000 C 0 0 0 0 0 0 -0.8702 2.3309 1.1754 C 0 0 0 0 0 0 -1.1940 3.6916 1.1923 C 0 0 0 0 0 0 -1.0561 4.4622 0.0344 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 -0.4441 -0.5603 1.2810 O 0 0 0 0 0 0 -0.4441 -0.5603 -1.2810 O 0 0 0 0 0 0 1.7400 0.0000 0.0000 N 0 0 2 0 0 0 2.2166 -1.3851 -0.0615 C 0 0 0 0 0 0 2.2166 0.6932 1.2007 C 0 0 0 0 0 0 3.7584 0.7292 1.2315 C 0 0 0 0 0 0 4.3702 -0.6794 1.1188 C 0 0 0 0 0 0 3.7584 -1.4290 -0.0792 C 0 0 1 0 0 0 4.2266 -2.8540 -0.0881 C 0 0 0 0 0 0 4.9649 -3.3349 -1.1628 C 0 0 0 0 0 0 5.2590 -2.5164 -2.1974 F 0 0 0 0 0 0 5.4024 -4.6553 -1.1778 C 0 0 0 0 0 0 6.1344 -5.1143 -2.2538 O 0 0 0 0 0 0 5.1071 -5.5098 -0.1192 C 0 0 0 0 0 0 4.3676 -5.0273 0.9566 C 0 0 0 0 0 0 3.9289 -3.7051 0.9726 C 0 0 0 0 0 0 -0.4370 1.4055 -3.0055 H 0 0 0 0 0 0 1.2159 1.7932 -2.5505 H 0 0 0 0 0 0 -0.9789 1.7392 2.0746 H 0 0 0 0 0 0 -1.5525 4.1499 2.1043 H 0 0 0 0 0 0 -1.3093 5.5142 0.0579 H 0 0 0 0 0 0 1.8286 -1.9483 0.7908 H 0 0 0 0 0 0 1.8182 -1.8680 -0.9562 H 0 0 0 0 0 0 1.8182 1.7098 1.2166 H 0 0 0 0 0 0 1.8286 0.1968 2.0935 H 0 0 0 0 0 0 4.1200 1.3533 0.4123 H 0 0 0 0 0 0 4.0989 1.2128 2.1481 H 0 0 0 0 0 0 5.4558 -0.6219 1.0240 H 0 0 0 0 0 0 4.1708 -1.2366 2.0362 H 0 0 0 0 0 0 4.1200 -0.9899 -1.0107 H 0 0 0 0 0 0 6.4149 -6.0724 -2.1964 H 0 0 0 0 0 0 5.4485 -6.5361 -0.1334 H 0 0 0 0 0 0 4.1321 -5.6827 1.7851 H 0 0 0 0 0 0 3.3547 -3.3374 1.8123 H 0 0 0 0 0 0 1 2 2 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 19 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END $$$$ LF11 3D Schrodinger Suite 2020-1. 34 36 0 0 1 0 999 V2000 -2.0478 1.4046 0.0394 C 0 0 0 0 0 0 -2.2870 1.4696 1.4434 O 0 0 0 0 0 0 -1.4290 2.4857 1.9572 C 0 0 0 0 0 0 -0.1082 2.1275 1.2786 C 0 0 0 0 0 0 -0.5207 1.4067 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4355 -0.6257 1.0923 F 0 0 0 0 0 0 -0.4355 -0.6257 -1.0923 F 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.2088 1.0022 0.0000 O 0 0 0 0 0 0 1.9958 -1.2377 0.0000 N 0 0 0 0 0 0 3.4145 -1.5828 0.0000 C 0 0 0 0 0 0 4.2309 -1.1596 1.0463 C 0 0 0 0 0 0 5.5849 -1.4829 1.0566 C 0 0 0 0 0 0 6.1156 -2.2325 0.0123 C 0 0 0 0 0 0 7.7925 -2.6402 0.0124 Cl 0 0 0 0 0 0 5.2989 -2.6549 -1.0330 C 0 0 0 0 0 0 3.9447 -2.3329 -1.0454 C 0 0 0 0 0 0 3.0683 -2.7901 -2.1735 C 0 0 0 0 0 0 3.5157 -3.4971 -3.1803 N 0 5 0 0 0 0 2.4261 -3.7107 -3.9858 N 0 0 0 0 0 0 1.3520 -3.1014 -3.4000 N 0 0 0 0 0 0 1.7887 -2.5176 -2.2388 N 0 0 0 0 0 0 -2.4801 0.5091 -0.4099 H 0 0 0 0 0 0 -2.4710 2.2766 -0.4656 H 0 0 0 0 0 0 -1.7841 3.4766 1.6632 H 0 0 0 0 0 0 -1.3650 2.4574 3.0462 H 0 0 0 0 0 0 0.4958 3.0163 1.0885 H 0 0 0 0 0 0 0.4772 1.4643 1.9184 H 0 0 0 0 0 0 -0.1462 1.8945 -0.9016 H 0 0 0 0 0 0 1.4506 -2.0879 0.0000 H 0 0 0 0 0 0 3.8119 -0.5769 1.8555 H 0 0 0 0 0 0 6.2195 -1.1553 1.8676 H 0 0 0 0 0 0 5.7211 -3.2370 -1.8398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 23 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 M CHG 1 20 -1 M END $$$$