70501955 -OEChem-05102410363D 55 56 0 1 0 0 0 0 0999 V2000 5.3986 -0.0697 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -1.3088 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 -0.2264 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 0.6710 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 -0.8948 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6827 1.2311 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -0.7902 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 1.3407 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6416 -0.3041 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 0.7869 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1786 -1.6862 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 1.4877 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 0.1936 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6859 -1.7559 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 1.5948 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 0.3008 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 1.0014 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 1.1189 0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7539 1.8539 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -0.2368 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 -1.2679 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 -0.9075 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5403 -2.1326 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -0.7567 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 1.2055 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -0.4272 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -1.9541 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 1.6741 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 1.8222 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -1.3945 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -1.2330 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 2.3992 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 0.8831 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 0.4315 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9036 -0.0446 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7157 -2.4553 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 -1.9275 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 1.9558 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -0.3566 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1949 -1.0287 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0541 -2.7532 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9635 -1.5526 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 2.1448 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -0.1682 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 1.6977 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 1.2570 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 2.0656 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 2.8094 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -1.7530 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 -1.9470 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 -0.3943 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 -0.1881 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 -2.8477 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4036 -2.6373 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5927 -1.8447 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 20 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 70501955 > 1 > 1 42 39 50 46 41 29 47 52 18 11 22 43 21 33 40 44 31 16 49 25 17 5 14 28 23 36 24 32 45 48 26 9 37 30 38 35 27 34 15 6 51 19 20 12 53 4 8 2 3 7 13 10 > 16 1 -0.43 10 -0.14 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.2 2 -0.57 20 0.66 21 0.28 38 0.15 39 0.15 4 0.14 43 0.15 44 0.15 > 9.2 > 6 1 14 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 23 hydrophobe 6 10 12 13 15 16 17 rings 6 3 4 5 6 7 8 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0433C64300000001 > 38.7992 > 30.447 > 10 15 15410892993740560515 10299344 5 18410296900127156838 10366900 7 15647049374589782229 106641 1 14261342570383504359 11135609 99 18341614857836128670 11524674 6 17060334124045951078 12166972 35 18335704974706100033 12236239 1 18335704975138207469 13073987 5 15984559810374169827 13288520 33 18408040693429424381 13533116 47 18338517555498482073 13668630 136 17822009835131041211 13673619 4 18410292489459981732 13685833 64 18410012143373523186 13862211 1 17676482839427922104 14028597 1 16630259026056211459 14251764 18 18059856185660758060 14341114 176 18060137682508314593 14849402 71 17774150336469867808 15198563 99 15864630553762898606 155225 1 9727638302482850947 15690457 1 18412261748496213783 15706992 2 11023824015292174466 15716309 27 18273211993673175476 1813 80 17749392550577141885 18222031 100 17313100869214015605 19784866 240 18041001773986007037 21049683 271 18409451393557200788 21130935 74 18268427924635313058 21150785 3 15068622690704685594 21267235 1 18407761434423430964 21304304 249 18335423486506663367 21792961 116 18409727371391627023 23522609 53 18119559599237769660 23559900 14 18269828869151022840 23569943 247 17971468503436514978 23576562 1 15141540176172193263 246663 6 18260832596134625642 3004659 81 17167860889248152269 33532 11 18408039602402456986 4340502 62 16558754520066630916 465052 167 18273497862607171532 5104073 3 16127798811725140851 5385378 56 13829862291647657085 559249 180 18410573964431060293 5937810 71 11891318834934297295 59682541 35 18131627894592656138 636775 72 10663825174486966363 > 461.59 23.35 1.98 1 3.09 0.26 0.05 20.29 -2.86 0.84 -0.03 -0.05 -0.36 0.39 > 933.657 > 268.2 > 2 5 10 $$$$