9867770 -OEChem-05082423033D 58 61 0 0 0 0 0 0 0999 V2000 -4.3264 0.3171 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 -2.2731 -0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 -1.5710 -0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -0.1617 -2.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 2.2597 1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -0.7358 2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 0.8033 0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 1.3167 1.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9624 1.9252 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 1.5607 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -0.5089 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 0.7428 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -0.7296 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -1.5816 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7313 2.7644 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -0.0499 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -1.3088 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -2.0341 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -2.8865 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 1.1075 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 -3.1100 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.7119 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 1.2414 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 0.1235 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6416 2.4141 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 -0.3966 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 -0.0080 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5481 0.4082 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 2.0637 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 1.6460 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 -1.4155 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 -3.6354 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3100 2.7465 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5410 2.2788 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5657 0.7469 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3231 1.1928 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 -0.0813 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 1.0446 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3400 3.1244 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0694 3.5862 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -2.1652 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 1.5656 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -3.7371 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 -4.1481 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 2.8050 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 1.3200 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3377 1.6144 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2285 3.2883 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 2.0834 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 1.9437 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -0.6543 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 3.0346 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 2.2769 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4316 -2.2337 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7679 -1.4826 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9947 -4.1031 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 -4.2043 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6209 -3.6390 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 20 2 0 0 0 0 6 24 2 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 29 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 27 1 0 0 0 0 26 28 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 9867770 > 1.2 > 9 16 70 64 82 52 62 48 37 32 46 33 17 49 75 18 25 26 66 14 22 30 86 68 47 13 3 78 35 74 83 38 58 73 43 12 77 29 87 24 50 44 42 76 56 54 72 61 67 5 40 51 79 85 23 41 45 27 2 65 60 8 36 7 84 1 19 28 69 59 4 57 63 81 39 34 55 71 21 53 10 11 6 20 15 80 31 > 36 1 -0.36 11 0.12 12 0.28 13 0.08 14 0.03 16 0.03 17 -0.18 18 0.08 19 -0.15 2 -0.36 20 0.62 21 -0.15 22 0.44 23 -0.14 24 0.62 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.56 32 0.28 4 -0.36 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.57 50 0.37 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 -0.73 > 10.6 > 13 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 3 4 26 28 31 rings 6 11 13 14 18 19 21 rings 6 23 26 27 28 29 30 rings 6 7 11 14 16 17 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 009691FA00000009 > 91.3553 > 66.16 > 10 15 11025798717201632840 10669705 176 18410853261996411071 10835480 77 18059571447221624736 11374522 79 13398626169803694173 12013929 112 18336267821252499525 12120059 9 17274807048720452694 12124843 1 18340504330698498406 13782708 43 17131270302022776223 14294032 229 13407370624280751248 14428016 204 17313098628058505189 14664723 55 18334580105807686685 14840074 17 16515680082923792206 14931854 50 17988069012346076193 15052358 14 18343584040237896929 15183329 4 18343308050451167048 15510800 12 16916525683388625382 15519825 34 11671776053316204284 1577012 14 17894909650712313056 21279426 13 18201437003808744192 21307412 95 18059864960584990062 21315764 119 18410018732422970276 23559900 14 18059572546469209640 23576562 1 18188769574139387509 3004659 81 18411422834979462794 38570 142 17967819331553824482 4058900 60 18188211979650702331 4107672 100 18408326592607253381 4258327 124 18187077344318637397 5109719 28 12324252659003399078 6697151 62 16558745728558889048 9689198 14 17095531672936164593 9831232 110 18201723955581134526 > 613.37 24.46 3.51 1.83 3.25 1.7 0.37 -10.49 18.61 -7.36 1.07 1.62 -0.61 1.69 > 1326.016 > 335.8 > 2 5 10 $$$$