8878 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 9 10 9 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 23 24 25 11 26 27 12 28 29 30 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -2.3765 -1.2265 2.5003 3.8013 1.2795 5.0218 -0.0355 6.3157 -1.2525 -3.6179 -4.7374 -5.6723 2.4295 2.5059 3.8618 3.8009 1.2672 1.3632 5.0394 4.9589 -0.0344 -0.1328 6.425 7.1753 6.3437 -3.6671 -3.6774 -4.7892 -6.4629 -5.6672 0.2709 -1.7011 0.5705 -0.2086 -0.3474 0.6999 0.3984 -0.0636 -0.4941 -0.4334 0.5395 0.769 1.3729 1.0447 -1.023 -0.6687 -0.8161 -1.1636 1.1418 1.5262 0.8503 1.1938 -0.8796 0.6049 -0.4896 -0.936 -1.1865 1.0862 1.4886 0.2489 0.2298 -0.1008 0.0938 -0.109 -0.0245 0.0368 0.2015 -0.1964 0.0972 0.1223 0.2889 -0.6397 -0.6503 1.0827 0.6233 -1.1046 -1.0165 0.7043 1.0399 -0.6808 1.2 -0.5463 0.5251 -0.0862 -1.2044 -0.8509 0.9164 1.2269 -0.4569 -1.5912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000022AE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.2533 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18273214205301777429 12091667 2 18040718078162927667 12815109 37 18202283611014720240 13533116 47 17774723052920216054 13740256 8 9943510930537706277 14123238 8 14908181949552730040 1420 363 9511461138858463684 14251718 22 12247680469968381160 14251731 8 18410576201354582402 15048467 5 18040434390882713068 15242433 33 18408323294104291394 15242439 84 18131070454644035816 15501527 16 18407761447561728753 17834072 33 11455883676826959656 17834072 8 18413107264305581109 17834076 25 18410855464433698092 187816 3 17346599673076711595 200 152 11455893554919469759 20279233 1 17417823858986650926 20281389 69 18113334206543359444 20645477 56 18334010601063465892 20645477 70 16845022199981790206 20767249 13 13542464267399205192 20767249 213 18260267455874334493 23218964 4 18408040702214251800 23402539 116 18273209811587280637 23402655 69 18059855035057831181 23559900 14 17917423276540868552 300161 21 18341607140444074522 366044 4 18412262839713260579 42788 4 18409449193509805160 8209 1 18412544309999118204 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 14.75 1 0.66 5.17 0.23 0.02 -3.47 1.61 -0.41 0.04 -0.19 -0.04 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 429.458 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 65 84 68 150 31 192 177 45 179 54 53 187 41 58 188 76 4 98 107 85 167 185 3 184 186 108 169 106 6 23 59 145 2 77 74 47 32 94 79 131 181 191 9 95 111 122 139 7 124 73 22 18 27 81 38 16 120 196 156 130 180 91 183 21 128 12 163 141 133 34 171 29 136 138 17 170 26 115 13 149 67 25 153 117 80 129 134 14 160 57 152 48 46 158 101 82 135 87 60 97 66 100 121 39 28 43 10 195 70 88 113 93 164 182 118 11 96 116 15 56 109 173 147 62 193 90 19 166 61 86 172 24 159 8 157 140 49 42 123 137 55 72 36 105 119 151 71 194 44 146 92 33 5 20 143 114 110 112 52 161 189 30 132 83 165 168 102 142 64 148 125 126 89 104 63 103 176 162 127 144 78 178 175 174 51 37 155 190 35 75 50 69 40 99 154 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 10 0.42 11 -0.29 12 -0.3 2 -0.57 28 0.15 29 0.15 30 0.15 7 0.06 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 12 hydrophobe 1 2 acceptor 1 8 hydrophobe 5 3 4 5 6 7 hydrophobe 12 0 0 0 0 0 0 0 1 1