56927971 -OEChem-05072400343D 75 78 0 1 0 0 0 0 0999 V2000 0.0592 1.7015 1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -2.2569 1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6983 0.1269 1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 1.0756 1.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 0.3601 -0.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2676 -0.8654 -0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7272 -0.8999 -0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4471 0.3982 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9093 0.0282 0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1625 1.6379 -0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6382 -2.0473 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 0.4446 -0.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6557 1.6812 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 -1.4898 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -2.1573 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0822 0.8391 -0.5272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5819 0.4340 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -0.8806 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 -2.1501 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 1.6202 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 0.6666 -1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3949 0.3671 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 2.3342 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.5590 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 -0.9688 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 0.2361 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 1.0412 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9738 0.6379 0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2950 -0.8740 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4588 -1.4372 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5671 -1.1624 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -0.8135 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -0.9287 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.3624 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 0.1631 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 2.5500 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 -2.8966 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -2.3976 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 2.5454 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 1.8584 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -1.9709 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -1.7081 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -3.0511 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 0.6757 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 1.3432 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -0.4138 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 0.4490 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 -2.2516 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -3.0278 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 1.6159 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5850 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 1.6720 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -0.0482 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 0.5565 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 0.5134 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 -0.7097 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 2.5256 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 2.7416 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 2.9280 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 2.5440 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 2.3568 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 1.6953 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 -1.9253 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -3.0749 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5877 2.1247 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7803 0.8597 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7999 1.1940 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4863 -1.4204 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7834 1.1720 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2437 -0.9052 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7269 -2.4988 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5284 -1.3542 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4179 -0.5880 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4359 -0.9199 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8279 -2.2252 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 57 1 0 0 0 0 2 15 1 0 0 0 0 2 64 1 0 0 0 0 3 26 2 0 0 0 0 4 28 1 0 0 0 0 4 69 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > 56927971 > 0.8 > 5 33 22 12 19 24 35 23 28 17 15 31 9 20 1 21 13 16 26 2 18 25 27 34 3 32 10 11 8 29 4 14 6 30 7 > 17 1 -0.68 10 0.28 12 0.14 15 0.28 18 -0.28 19 0.14 2 -0.68 24 0.06 25 -0.14 26 0.49 28 0.28 3 -0.57 4 -0.68 57 0.4 63 0.15 64 0.4 69 0.4 > 6.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 3 29 30 31 hydrophobe 5 5 6 9 11 14 rings 6 12 18 20 24 25 26 rings 6 5 6 7 8 10 13 rings 6 7 8 12 15 18 19 rings > 31 > 10 > 0 > 0 > 0 > 0 > 1 > 5 > 0364A6E300000005 > 101.1667 > 66.065 > 10 15 18260547853151955024 10100884 174 18121777494843760531 11456790 92 18060129913212631072 11578080 2 16987135335727666978 11646440 116 18060140942245989681 11724838 91 18407755949792710390 12236239 1 17917713483386467141 12516196 113 18342740702351085561 12788726 201 17346036667341853256 13073987 5 18270681952624278009 13140716 1 18265329693814551676 13533116 47 18059294262795461662 13692114 37 17821730563246558578 13782708 43 17822854156845184703 13811026 1 18260830406539990315 14028597 1 17917438579598956891 14251764 18 18341612637653995373 14394314 77 18201726107207347633 14461889 52 18261114092728799539 14849402 71 18131353059546033097 14856354 85 16128648679249457429 15064981 113 13046208538648382051 15183329 4 18343295977429999503 17492 89 18122343467361446350 18608769 82 18411697721054211675 20028762 73 18343863304198617623 21130935 74 18200598003839551151 21267235 1 18339647746140781806 21521721 280 18272654566884244641 22149856 69 18271258118671896657 22224240 67 18334572460332694330 23522609 53 18123502486515794221 23559900 14 18271804593795479854 23569917 315 18335145250262874138 23576562 1 10231168422909074049 24771293 8 18343023293877329717 25019877 29 18202283606741113095 3178227 256 18341904017384362537 335352 9 18410575098455375070 3383291 50 18186804690693485819 34797466 226 17346604079839939796 34934 24 18343860035395318734 350125 39 18413107260569945349 3663271 9 18201162066436701393 4073 2 18115029722293158835 4093350 32 16917073235198377470 4340502 62 18335140877826923630 5104073 3 18191307074517914169 59682541 35 18411134766426151816 > 614.49 21.2 2.25 1.29 26.41 0.37 -0.2 1.76 7.24 -0.47 0.09 -0.03 -0.11 -0.26 > 1284.309 > 346.8 > 2 5 10 $$$$