11992140 -OEChem-04162407223D 63 64 0 1 0 0 0 0 0999 V2000 -7.7556 -2.3368 1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -1.8755 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9499 1.1930 0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -0.3438 0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1311 1.4868 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5966 1.0188 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6832 -0.1836 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 0.2915 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9132 -1.3585 0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5659 -0.9954 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1710 2.4855 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 2.2391 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 0.6334 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -2.2053 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 0.0152 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 0.2992 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 1.3820 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.3522 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -0.1480 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -0.8661 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -0.6973 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 0.3624 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.4054 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -1.2233 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9839 0.0482 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 0.9448 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8020 -0.4724 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8054 1.3320 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1411 -0.0853 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6429 0.8169 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0495 0.7537 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2051 1.8351 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7314 -0.4731 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3108 0.0629 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5217 -1.8200 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3718 1.9733 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9605 3.2328 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2342 3.0434 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5682 1.5726 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6673 2.6952 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3443 3.0464 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 1.3991 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0278 -2.0314 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -3.0160 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -2.5749 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1733 -1.9615 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -0.7279 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 1.5891 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 2.3337 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 1.1251 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 -1.1345 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 0.6197 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 -1.6380 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.1732 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 1.3493 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 0.4686 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 0.1276 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 0.0831 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8226 1.3519 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 -1.1697 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1841 2.0353 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -0.4887 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1246 1.8200 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 46 1 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 63 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 58 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 14 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 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 M END > 11992140 > 1 > 1 7 14 22 24 15 16 11 13 6 26 17 19 4 23 8 27 21 3 2 25 9 10 12 5 18 20 > 39 1 -0.68 10 -0.28 13 -0.15 14 0.14 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 0.14 23 -0.14 24 0.62 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.08 4 -0.55 42 0.15 46 0.4 47 0.15 5 0.14 51 0.15 52 0.15 53 0.15 54 0.15 58 0.37 59 0.15 60 0.15 61 0.15 62 0.15 63 0.45 8 -0.14 9 0.42 > 7.8 > 10 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 22 hydrophobe 1 3 donor 1 4 donor 3 5 11 12 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 7 8 9 10 rings > 30 > 0 > 1 > 4 > 0 > 0 > 1 > 4 > 00B6FC4C00000001 > 91.6106 > 50.746 > 10 15 18343580733176408390 10029044 110 15482090792294925122 10066227 49 11963383021229630888 10162869 55 15864071001160242406 10625338 86 16988848250553616129 106641 1 17749387079595381964 11135926 11 13479132368302920585 11181472 205 16271376192565040346 11315181 36 17988640771561679573 11408170 108 14635137990419969496 11638347 137 17240758451200682682 11966995 178 18410016551482060548 12089408 11 14189574135646565974 12592606 108 7997971280439268454 12841400 136 12251906988212973375 14150022 121 18336826390477441749 14251764 18 16225765203808642422 14251764 46 13973966506630196990 14428016 248 18411421726614500468 14617042 71 18059851827372142904 14937079 2 18411416254831732420 15247644 1 14129061413099426545 15510794 2 18412267212032471446 15530121 191 18272363175156238856 15690457 1 13117999994578558400 15706992 2 18341335565810242228 17093844 174 18335701621021573589 1754908 1 18187081745747421826 1754911 235 17132110247866208980 17686467 74 18408885144345949769 19315958 150 17989211430264577438 2026 5 10809610495156005560 21095123 145 16630239295207932351 21130935 74 18189052001833979010 21795232 338 18272647995959458295 232437 2 17676487234070983298 24771293 8 18260264140090900214 28498 318 8574714607352492454 3092352 35 15697998543679865903 335507 130 18410013273219240215 3711267 37 17131836495124893288 45270241 37 17918278654581805630 4625314 4 17704069625409142118 5758199 1 18408039598381711842 59682541 35 18334574659645898690 6201320 215 14490736916209455399 6201320 82 13685477677249727779 67123 10 18273777150770496382 9663363 56 17603301554119481221 9953998 17 18411699898697829663 9962374 69 16660928880161446262 > 594.8 41.01 2.01 1.31 47.83 0.02 0.07 9.55 13.25 -3.67 0.19 -0.35 0.3 2.7 > 1233.176 > 339.7 > 2 5 10 $$$$