59170015 -OEChem-05072403433D 59 61 0 0 0 0 0 0 0999 V2000 3.6433 -1.1405 0.3606 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 2.1551 -0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4600 -0.1657 -0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -2.5650 -0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 1.9492 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 1.3221 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 3.1436 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 0.8665 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.5862 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 3.2617 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 0.4942 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -0.7375 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 0.6305 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 0.0463 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 2.0465 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.4061 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 2.4063 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3286 2.2220 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0192 1.0321 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -1.5715 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6694 -1.0021 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0715 -1.3170 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 1.1806 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 -2.5580 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7884 0.3559 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -3.6983 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 -3.6460 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 -1.8647 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 -4.8387 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 3.1151 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 4.0300 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6327 4.1931 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 3.2789 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 1.3167 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -0.8702 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 2.7000 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -0.2387 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 3.3317 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 2.1931 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 3.1531 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 1.0514 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 1.0672 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3263 -2.6315 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1464 -1.3108 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9151 -1.3068 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 2.2402 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9138 -3.4554 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -2.5461 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7611 0.7943 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 -4.6137 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 -3.6913 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -2.7158 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -3.6071 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3326 -1.8811 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6464 -2.8920 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6351 -1.4965 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -4.8743 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -5.7769 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -4.7746 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 59170015 > 1.2 > 1 36 46 34 26 20 35 45 14 4 33 23 17 2 29 9 39 22 27 31 11 18 38 37 28 21 19 10 32 47 44 6 24 7 16 15 43 41 8 42 3 30 25 12 13 5 40 > 35 1 -0.08 10 0.28 11 0.33 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.56 20 -0.15 21 -0.14 22 0.28 23 -0.15 24 0.28 25 -0.15 26 0.28 28 0.14 3 -0.56 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.56 43 0.15 46 0.15 49 0.15 5 -0.87 6 -0.57 7 0.37 8 0.05 9 0.1 > 13 > 10 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 5 1 6 11 12 13 rings 6 12 13 20 21 23 25 rings 6 8 9 14 15 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0386DCDF00000001 > 71.9725 > 50.825 > 10049733 162 18336554913930940326 10050765 1 18339080514174090152 100830 39 18410573990095381967 10462674 296 17697023001295100423 10670039 82 18408878560751681679 11135609 99 18342175578959849932 11763389 116 18059859450016174319 12498461 61 18335977564086325490 12645989 146 18335987493238655084 13383665 225 18116723005446174884 1361 4 18341048502084274942 13947934 56 18412263935858050150 14178184 131 18059288863979685071 14279260 333 17967531281399435051 15183329 4 18335415790384081299 15264996 142 18187944893072967571 15406563 185 18272074033446107755 15461852 350 18410863127352082996 15890870 6 18335697236034447239 20609170 109 12822439290885930487 21781051 124 17561090190069062860 335352 9 18115316579976474020 395649 100 18407760347796919466 437795 160 18339912758940344576 445580 160 18412825802741104645 4625314 4 18410573946587371460 54039377 194 18334019415512711561 57676310 188 18263081024478624763 57828716 94 16517073026670038723 58902169 19 17821736039260769316 > 573.09 25.55 4.99 0.77 16.91 4.6 -0.05 8.72 5.21 -10.63 -0.15 -0.07 -0.03 -0.47 > 1179.169 > 330.5 > 2 5 10 $$$$