45255324 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 23 24 25 26 26 26 11 12 11 13 37 12 15 38 14 49 50 7 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 14 17 16 20 21 18 22 19 39 19 40 41 24 42 25 43 44 45 46 24 25 26 47 48 51 52 53 2 2 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 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 -1.499 -2.9656 -0.3788 -1.5383 1.6659 -4.052 -4.0137 -3.9064 -2.7327 -3.9299 -1.4779 -2.763 0.9456 1.9544 -0.2495 3.2521 1.2342 3.5409 2.532 0.8836 -0.1119 4.354 2.2921 2.1543 1.1589 3.6507 -5.009 -3.2747 -4.1465 -4.87 -2.9881 -4.7357 -2.772 -2.6653 -4.8654 -3.8815 -0.5375 -1.544 0.5167 4.5456 2.7576 0.7896 -0.9399 4.5081 4.1256 5.3055 3.0293 1.2551 0.7349 2.3942 4.3926 3.666 3.9556 -1.8333 2.8279 -2.3192 1.5975 -2.5976 -0.6074 -2.1302 -0.1554 -2.7997 1.3679 -2.2469 2.0254 -1.9017 -2.0365 1.9947 -1.6175 -1.348 -1.0638 -0.9291 1.4715 2.9094 -1.7481 2.778 1.8633 3.301 3.198 -0.2404 -0.1477 -2.3544 -2.5762 -0.5584 -0.5703 -3.8716 -2.7124 1.7721 1.6488 -2.7154 0.9449 -1.2012 -0.7297 -0.4947 0.7634 3.3559 -2.7984 -1.1687 -1.3722 1.4588 4.0152 -2.902 -2.6943 2.4161 3.3908 4.1084 1.9127 0.4523 -0.091 -0.9515 -2.0382 0.4168 0.5966 -1.0396 0.0944 -1.175 0.7568 -0.4547 0.182 -0.7716 -0.5245 -0.478 1.4294 0.7694 1.723 -1.1476 0.5194 -1.479 0.3174 -0.7266 0.9405 0.7665 0.8087 1.0361 1.6624 0.0761 -1.4759 -1.6255 0.3224 -0.9951 -0.7717 -2.2335 -1.0111 -1.7314 2.2227 1.0145 2.6926 -1.9668 1.0515 -1.7476 -2.3797 -1.0869 -1.2279 1.7542 -2.2792 -2.7324 0.5709 1.8446 0.2412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B28A9C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18049156675086942751 10675989 125 16604607139937546700 1100329 8 18194968443911824513 11513181 2 18129377262282218670 12156800 1 15530892361698965029 12422481 6 18121189199838867944 12553582 1 18050280367354689125 13122387 1 18191583052030995825 13140716 1 18335415730217505353 13402501 40 18191585456975473633 14178342 30 16247424148024638402 14787075 74 18265054635392173388 15420108 30 17841719813366841591 17093844 170 18118400876356848617 17357779 13 18272371914939204334 17492 54 17896043135114669165 20600515 1 18117826716849481930 20691752 17 17022892484929276023 20905425 154 18191589855043090295 21141583 151 18122626041823034359 23559900 14 18410568500595103429 23566358 2 18337107963994825900 238918 7 18051685839746747232 3052486 1 18187362074121189266 59755656 215 18046338906031803423 6287921 2 18060411409084169015 6823239 73 18412543193687273602 9862522 239 17906714153345038696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 7.59 4.93 1.53 3.55 2.12 0.03 -1.19 0.74 -1.32 -0.32 -0.61 -0.64 1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1057.406 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.2 Conformer RMSD 7 2010.04.19 1.2 Diverse Conformer ID List 6 2012.02.08 1 2 27 7 47 107 26 17 76 67 130 108 57 8 34 33 114 95 50 126 120 77 88 58 131 109 43 11 127 87 112 102 70 104 24 28 97 46 35 105 78 66 56 49 3 40 89 51 59 41 92 12 86 123 132 71 32 38 64 85 99 29 113 135 14 37 39 101 68 60 128 82 90 100 69 84 54 73 103 18 20 63 9 80 48 52 133 25 94 81 10 53 134 19 117 6 62 96 22 72 31 119 55 91 23 44 74 16 111 121 5 36 118 15 65 4 98 115 30 110 136 75 83 61 93 125 122 124 129 79 13 106 21 116 45 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.06 11 0.57 12 0.57 13 0.12 14 0.1 15 0.12 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 0.14 3 -0.55 37 0.37 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.4 5 -0.9 50 0.4 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 5 6 7 8 9 10 hydrophobe 6 13 14 16 17 18 19 rings 6 15 20 21 23 24 25 rings 26 0 0 0 0 0 0 0 1 4