20816951 -OEChem-05052412273D 52 55 0 0 0 0 0 0 0999 V2000 -2.1349 1.7173 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 -0.2354 -0.2543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 -2.4069 -0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -4.4898 0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 4.0448 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 2.5589 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -0.4320 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 0.3068 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 0.1835 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 4.5205 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 4.3647 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -1.7979 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 0.5736 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 1.1721 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 1.3785 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 0.3865 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -2.7167 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 0.9800 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -1.5779 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 1.5709 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.9771 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 2.1640 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -3.2525 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 -3.0667 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 -2.2143 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 2.3666 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -4.1267 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -3.9491 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 4.6117 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 2.3055 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 2.3963 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 2.1355 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 4.2872 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 5.6061 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 4.0611 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 4.0315 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 5.4448 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 3.8845 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 0.4135 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 0.0893 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 1.1289 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 1.4222 -2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 2.1453 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 2.4676 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -3.0039 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -2.6699 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 -2.5695 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -1.5024 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 -3.0646 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 2.8284 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -4.5717 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 -4.2534 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 32 1 0 0 0 0 2 8 2 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 19 2 0 0 0 0 4 27 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 20816951 > 0.8 > 1 8 4 11 7 6 10 3 9 5 2 > 32 1 -0.87 12 0.31 13 -0.15 16 -0.15 18 -0.15 19 0.48 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 0.16 28 0.16 3 -0.62 32 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 50 0.15 51 0.15 52 0.15 6 0.37 8 0.41 > 5 > 9 1 1 donor 1 4 acceptor 3 1 2 8 cation 3 2 3 19 cation 3 5 10 11 hydrophobe 6 14 15 20 21 22 26 rings 6 2 3 7 8 12 19 rings 6 4 17 23 24 27 28 rings 6 9 13 14 15 16 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 013DA43700000001 > 96.057 > 45.834 > 10006869 2 18199755748495287569 10165383 225 18127717962103334625 102385 1 18267021661689112719 107951 10 17825107271283359802 1100329 8 17835804088664078555 11049842 53 18409170979189018024 11578080 2 17532917317119899903 11582403 64 16051473970315981016 12173636 292 18338793519857955548 12236239 1 17460580657285741238 12788726 201 18265332991869406752 133893 2 18190445087355810039 13617811 41 18265330805794090517 13911987 19 18118676854239138165 14251757 5 17903927995491648276 14955137 171 17976276943147566395 15439362 3 17977379435129743932 16988056 13 16822478671800889693 18365409 1 16550819169331344765 18785283 64 17833845867282658929 20028762 73 17479741963063682423 20101258 96 17111580437092605096 20600515 1 17695326467368162569 20642791 239 17762080760554238982 20905425 154 18343584014732175095 21285901 2 17916040129251515924 22311459 1 18194399129719177999 23366157 5 18189331273455374459 23558518 356 18264762156830770643 266924 87 18411411822113558295 283562 15 18340209691003400841 3178227 256 17475525976189664457 350125 39 17979640031526626505 469060 322 18265352757947194017 5252454 2 18199760158752006841 > 556.3 7.31 7.12 1.44 4.65 1.52 0.18 2.54 -1.99 -4.21 0.62 1.07 0.02 -0.32 > 1222.99 > 294.4 > 2 5 10 $$$$