56642956 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 35 16 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 24 24 25 25 25 26 26 26 19 13 18 23 25 8 43 23 9 10 11 14 18 12 12 27 28 15 16 17 29 30 13 14 21 19 31 20 32 24 33 23 22 22 34 35 36 37 38 39 40 26 41 42 44 45 46 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 -1 4 12 13 9 2 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 0.6643 0.9394 4.6285 -3.0162 3.6596 -2.7968 2.3403 -1.6564 -2.1826 -2.0022 -4.2372 -1.2618 0.172 1.0694 -1.2026 -2.0161 -4.8196 2.3872 -0.4169 -1.2306 0.7923 -0.4308 3.5609 -5.7032 5.8688 6.8903 -1.6674 -2.9372 -4.5251 -4.6599 -1.2075 -2.6231 -4.5272 -1.2389 -0.1134 1.6179 0.6652 0.176 -6.1002 -6.0431 5.7187 6.2149 -3.1469 7.8526 6.5462 7.0344 3.8973 -0.6968 -0.1115 -3.2537 0.5049 -0.0727 -1.2274 -3.0097 -1.07 0.8795 -0.0712 -1.9369 -1.5362 -1.7276 1.7607 0.9394 0.9911 -0.6627 2.7017 1.8807 -2.4086 2.7616 -0.0473 0.7531 0.4738 0.2884 -0.5906 -1.702 0.125 -1.0533 1.7299 0.2525 2.0216 1.925 -2.0103 -2.2671 -3.4846 3.4883 1.57 -0.2517 1.5414 -0.0169 -4.0651 0.7251 0.7579 -0.7753 0.6353 1.4263 0.1547 -0.1567 2.1498 0.2577 -0.6804 -0.355 1.1116 -0.414 0.0969 0.2666 0.1428 -0.8867 0.3139 -1.8077 0.9728 0.5057 -0.3515 -2.4732 -2.1685 -1.7451 1.0264 1.9487 0.5656 -0.5361 1.9466 1.5943 -0.9425 0.3402 1.4012 -2.3916 0.7855 -3.5583 -2.637 -2.8738 -2.0145 -2.279 2.5415 2.1739 0.7593 1.4817 -0.6758 -0.2548 -1.4636 -0.7529 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D8C00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18201726123932678162 10675989 125 16674405267787740701 1100329 8 18337396053332033321 11595378 159 17530958052176528850 12035758 1 18261688021108765641 12422481 6 18335708302920210640 12596602 18 15864067650932589248 12633257 1 18409728490906578417 13140716 1 18263651834653954441 133893 2 17535191369485497647 13994607 96 18187629294253997062 14142880 1 18058711620169159135 14840074 17 18114190764924966284 14955137 171 18194150472397061595 17492 54 17974530750883288375 17980427 23 18271811276173787927 20600515 1 18115045051257817031 20691752 17 17387402656752134401 20905425 154 17688325894156555967 23419403 2 17757802878558969719 23557571 272 18189908512664158646 23558518 356 17261294913676360924 56638632 10 18272649001135182873 57527585 21 18055332670466007956 9925002 15 16979261887427498486 9981440 41 17398346920759541273 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.31 10.2 3.7 1.93 11.03 1.17 -0.63 0.98 4.51 -1.46 -1.06 -0.57 0.46 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.599 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.4 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 4 130 65 45 97 117 121 148 77 157 22 56 68 171 137 93 166 102 30 34 66 91 95 33 26 19 74 111 85 43 108 109 46 72 115 81 73 92 10 136 2 76 172 94 51 134 71 124 63 135 87 163 57 132 147 50 80 126 129 131 29 138 158 110 59 167 173 177 36 151 112 105 48 14 39 125 107 62 143 146 44 86 106 150 69 159 23 9 128 114 127 41 141 78 60 20 113 98 170 88 156 133 24 161 101 164 118 55 119 162 160 168 42 144 100 155 17 21 116 82 58 40 15 84 104 49 145 7 122 5 32 28 99 18 25 139 153 16 53 96 176 64 11 103 37 152 120 89 169 174 6 83 154 140 54 90 8 149 175 61 35 67 1 13 79 165 31 47 70 75 38 52 27 12 123 142 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.11 10 0.1 11 0.51 12 0.47 13 -0.05 14 0.05 15 -0.15 16 -0.15 17 -0.29 18 0.29 19 0.11 2 -0.08 20 -0.15 21 0.18 22 -0.15 23 0.81 24 -0.3 25 0.28 3 -0.43 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 43 0.4 5 -0.57 6 -0.84 7 -0.57 8 -0.51 9 0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 24 hydrophobe 1 4 anion 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 acceptor 5 2 7 13 14 18 rings 6 10 15 16 19 20 22 rings 26 0 0 0 1 1 0 0 1 3