41549426 -OEChem-04262406513D 54 57 0 0 0 0 0 0 0999 V2000 5.7405 -1.6063 -0.7147 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 2.9266 -0.4159 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.4645 -1.7462 0.1975 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 -1.5743 -2.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0854 -2.7526 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -1.3012 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -1.2493 -0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 1.0228 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 0.4287 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -0.0660 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -1.1262 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -0.2021 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.0829 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 -0.1754 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.2055 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 -0.1766 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 -0.1766 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 0.9541 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 1.2881 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3342 0.9544 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 2.0851 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 2.0853 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 1.1060 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 2.4660 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 0.4248 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 0.9086 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 -0.7211 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7791 0.2466 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 -1.3832 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9003 -0.8995 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5385 -0.4521 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 0.9217 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -0.9776 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -2.1302 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -1.1421 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 0.6059 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 -0.1248 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -1.8921 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -0.3353 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 0.8058 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 1.8498 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -1.0447 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 0.9779 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 0.9549 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4937 2.9661 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 2.9660 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 3.2097 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4945 1.7868 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -1.1145 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6228 0.6351 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8723 -2.2741 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5248 -0.8769 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6559 0.3696 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1229 -0.0677 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 19 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 47 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 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 41549426 > 1 > 2 84 44 64 55 69 16 7 96 40 49 67 52 39 27 78 77 30 47 86 82 91 18 75 71 73 59 89 31 95 72 23 26 53 81 12 97 70 79 19 66 17 22 33 13 24 76 92 25 8 35 57 60 3 28 15 37 20 74 56 62 87 80 1 38 65 90 45 29 68 14 43 6 54 61 42 85 34 46 94 50 5 9 48 88 83 63 4 32 36 51 10 11 41 58 93 21 > 40 1 1.45 10 0.06 13 0.36 14 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.44 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.17 24 -0.11 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.33 30 0.1 31 0.23 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.57 7 -0.85 8 -0.49 9 -0.57 > 8.2 > 9 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 19 23 24 rings 6 16 17 18 20 21 22 rings 6 25 26 27 28 29 30 rings 6 7 10 11 12 13 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0279FE7200000002 > 62.8649 > 45.69 > 10 15 18410852179348128256 10299344 5 15123509207214087861 10391435 84 18187365463166955539 10666366 153 8214151780488035800 10674148 151 18186239525454629433 11007060 377 18260835869321465249 11315181 36 18272370863748136489 11719270 70 14707207695743627376 12373685 5 14634867565750799553 12522641 24 17846215626429930496 13692114 37 17967531277342162842 13811026 1 18259705610159927603 13914758 101 14779541266736020021 14117953 113 10087643706478259515 14251764 18 14045737115306382807 14347424 109 12540699228534697294 14461889 52 18335138705021943202 14849402 71 16343413007440414833 14918687 75 17489018384369720983 15065858 18 18412824682329835351 15183329 4 16226055465877172206 15392192 104 16415480480509804375 15419008 91 18189037755285124788 16067689 302 18413108389587525925 17686467 74 18408881854759814041 18335252 98 18343302565582802930 18608769 82 18410569617338522955 20567600 234 18408038525177919084 21130935 74 18340207362793496794 21223535 225 13984934079683953143 21267235 1 18335707140144219709 21521721 280 17632577154324866254 21781055 127 9438856044407979211 22149856 69 16630250208192329906 23424782 7 18413107264289724352 23524908 199 11458690717027842273 249057 25 17168436981891495613 3004659 81 17748827419592203543 3044373 193 18343024389758329868 335507 130 18131626777800549276 3418910 222 18272939323169718321 34797466 226 17917714591788729660 3552219 110 17775573026837351641 3633792 109 11242241940310504765 474113 269 14273721938026692496 5109719 28 18337678607047499808 57303763 176 12541509520785111399 59682541 35 18272651273029495747 6081469 158 12757145788564243071 6394761 36 10809338936303362153 9663363 56 18409444800855409797 9962374 69 18059564858983833373 > 616.96 33.32 2.4 1.31 33.54 0.8 0 -5.56 -6.11 -1.02 0.13 -2.54 -0.14 2.44 > 1284.288 > 352.3 > 2 5 10 $$$$