59170015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 11 12 10 18 19 22 24 26 7 9 34 11 13 10 30 31 11 14 15 16 17 32 33 13 20 23 16 35 17 36 37 38 19 39 40 41 42 21 43 25 28 24 44 45 25 46 47 48 49 27 50 51 29 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 3.6433 -4.9371 -6.46 -5.0483 -2.226 4.1859 -2.7603 1.8184 -0.8678 -4.2395 3.2088 5.2936 5.3883 0.9317 1.3621 -0.4114 0.019 -6.3286 -7.0192 6.4231 7.6694 -7.0715 6.6597 -6.4358 7.7884 -4.3951 -2.9207 8.8877 -2.1581 -2.6418 -2.2473 -4.6327 -4.3883 -2.8371 1.226 2.0337 -1.0923 -0.2943 -6.4726 -6.7478 -6.8595 -8.094 6.3263 -8.1464 -6.9151 6.764 -6.9138 -6.5543 8.7611 -4.8498 -4.5085 -2.4794 -2.8161 9.3326 8.6464 9.6351 -2.2182 -2.5584 -1.102 -1.1405 2.1551 -0.1657 -2.565 1.9492 1.3221 3.1436 0.8665 1.5862 3.2617 0.4942 -0.7375 0.6305 0.0463 2.0465 0.4061 2.4063 2.222 1.0321 -1.5715 -1.0021 -1.317 1.1806 -2.558 0.3559 -3.6983 -3.646 -1.8647 -4.8387 3.1151 4.03 4.1931 3.2789 1.3167 -0.8702 2.7 -0.2387 3.3317 2.1931 3.1531 1.0514 1.0672 -2.6315 -1.3108 -1.3068 2.2402 -3.4554 -2.5461 0.7943 -4.6137 -3.6913 -2.7158 -3.6071 -1.8811 -2.892 -1.4965 -4.8743 -5.7769 -4.7746 0.3606 -0.2581 -0.0918 -0.3734 0.5511 -0.181 -0.0263 0.2199 0.4405 0.2995 0.1061 0.0658 -0.2076 0.9177 -0.3674 1.028 -0.2572 0.0213 -0.6168 0.076 -0.1969 -0.6565 -0.48 -0.0601 -0.4715 0.181 -0.189 -0.1928 0.3591 -1.1161 0.364 -0.1242 1.3861 1.0562 1.4198 -0.919 1.5781 -0.7311 1.1076 -0.3755 -1.7012 -0.4076 0.2929 -0.4446 -1.7415 -0.6954 -0.4679 1.0297 -0.6812 -0.2156 1.2715 0.1888 -1.28 0.8071 -0.4863 -0.904 1.4516 -0.0382 0.0792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0386DCDF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.9725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.09 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1179.169 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 3