4510529 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 8 8 8 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 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 4 5 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 16 17 17 18 18 18 19 19 19 21 21 21 21 22 22 22 24 24 24 26 26 27 27 28 28 28 29 29 30 30 31 31 31 32 8 23 14 15 25 33 59 33 13 28 49 20 10 11 17 34 14 35 36 15 37 38 13 14 15 16 18 39 40 26 27 20 41 42 20 23 25 22 23 43 44 24 45 46 25 47 48 29 50 30 51 31 52 53 32 54 32 55 33 56 57 58 1 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 54 55 56 57 58 59 4.6695 -1.2513 -0.5689 0.2543 5.0839 3.273 1.4272 3.9137 -3.3126 -3.121 -2.7605 -0.7696 0.5347 -1.6617 -1.2874 1.0948 -4.7651 1.5503 2.522 2.6347 4.3209 3.1942 3.8212 1.8234 1.428 -5.0792 -5.7797 2.5799 -6.414 -7.1145 3.3336 -7.4316 3.8579 -2.7293 -3.5001 -3.6258 -3.2942 -2.8786 1.9865 0.5051 0.702 1.8962 4.5874 5.2117 3.4569 3.1102 1.8363 1.0522 1.1073 -4.2953 -5.5825 2.279 3.2828 -6.6611 -7.9075 4.1766 2.688 -8.4709 5.4463 0.6073 -1.7949 -0.9334 1.5872 -0.6416 0.1545 -1.5634 -0.3235 -0.0473 -1.0618 -0.6065 -1.3227 -1.595 -1.4101 -0.9377 -1.9896 0.371 -0.7991 1.1064 -0.0008 2.5524 3.5971 1.446 2.9675 1.8567 1.6719 -0.5473 -2.4184 2.0564 -0.1626 -2.1857 1.1392 -0.7723 0.8468 -0.6481 -2.0148 -1.5139 0.1391 -2.6129 -2.7243 -0.1457 -1.1867 2.1807 3.0117 4.3331 4.1422 2.5346 3.7449 -1.1594 2.3948 -1.5761 -3.4709 -2.2131 3.0697 -0.878 -2.8816 -2.3826 1.4381 0.2631 1.3913 2.4237 -2.2098 0.684 -1.7046 -2.8193 -0.7618 2.1081 -0.002 1.1312 -1.3182 0.1354 0.2769 1.3301 -1.2117 1.6299 -0.1388 2.488 1.0168 1.8687 -0.0826 -0.2081 0.7546 -0.5309 0.4489 -0.5264 0.1232 -0.8351 -0.6523 -0.0028 -2.1395 -0.3907 -2.2763 0.265 2.0737 0.939 -1.6245 -2.114 1.4916 2.1817 2.7226 3.4556 -1.0763 0.3577 -0.9761 0.7419 -1.5376 -0.5004 -1.6344 -0.7353 0.402 -0.7788 -0.0217 -0.9552 0.1949 -2.2237 -3.0042 -0.4904 -1.8107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044D34100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.2297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17022899060751008066 12107698 1 18271528576962482077 12166972 35 16844740715734747239 12422481 6 17771314558310394378 12633257 1 17459726251015280937 13150687 139 12822155616642688832 14068700 675 15410070443902027598 15183329 4 11887954372407417809 15238133 3 18040713636681563913 16090146 7 16200166386607172159 17909252 39 17916873387261182133 21033648 29 18041011652315744883 21475661 188 18334857259418945573 21641784 216 16487259851098531433 22149856 69 17632583760892117539 23559900 14 17988642974268427599 244849 19 18263382402407410851 3411729 13 18334291002356705969 34797466 226 18342174467349114995 3552219 110 16953077727752210522 392239 28 12252184142542091720 5081480 168 17983612712259268748 513532 50 18412543197940250586 5951187 136 18334016124808536044 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 633.95 14.12 3.05 2.32 26.48 1.97 0.24 6.57 2.91 -2.9 0.3 -3.12 -1.33 1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.524 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 143 153 149 6 113 69 104 121 94 54 44 63 101 99 56 140 49 118 26 72 124 21 35 135 144 28 4 157 110 162 5 82 1 164 61 84 81 85 16 115 41 93 83 57 142 107 150 152 95 145 154 160 22 128 24 130 36 14 132 31 9 89 155 126 43 91 76 62 119 141 80 45 48 112 105 13 147 40 12 79 19 11 98 108 52 77 25 7 134 39 148 60 139 18 120 168 131 8 58 51 2 117 29 55 17 166 158 90 151 34 167 102 170 42 88 116 146 70 74 92 138 123 165 46 137 73 15 97 122 32 111 10 129 23 100 75 66 68 38 161 27 159 96 53 87 169 64 109 20 65 71 30 37 67 78 50 106 103 86 133 163 47 114 127 125 136 156 33 59 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.02 10 0.06 11 0.06 12 0.03 13 -0.04 14 0.49 15 0.49 16 0.14 17 -0.14 18 0.18 19 -0.09 2 -0.57 20 0.11 21 0.18 23 -0.04 24 0.06 25 0.6 26 -0.15 27 -0.15 28 0.37 29 -0.15 3 -0.57 30 -0.15 31 0.06 32 -0.15 33 0.66 4 -0.57 49 0.4 5 -0.65 50 0.15 51 0.15 54 0.15 55 0.15 58 0.15 59 0.5 6 -0.57 7 -0.87 8 -0.41 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 12 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 3 5 6 33 anion 5 1 8 19 20 23 rings 6 17 26 27 29 30 32 rings 6 19 21 22 23 24 25 rings 6 9 10 11 12 14 15 rings 33 0 0 0 0 0 0 0 1 26