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-1.6285 2.035 -0.0358 1.7766 2.0935 -1.6165 2.9828 -0.7145 1.5841 2.6591 1.2541 0.9626 2.3445 2.5862 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0333697100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.5096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18272362037426923144 10290309 65 18059014973794127094 10369192 42 16558755623994694390 10816530 145 17988643051076692291 11135609 187 17910100323137823925 11443803 9 15503763106970460149 12218070 45 17416685954789641935 12596602 18 17895185602593157402 12741549 16 17967532415887381981 13073987 5 18337105675690386934 13540713 4 18056773030539807806 13560911 43 18263368143569746396 14068700 675 17895198860772272807 14395042 24 18334871493943436545 14739800 52 18127951046168012370 14856354 85 18341048631255515398 15347590 135 18333733537039963018 17627616 140 18120374517769120956 18603816 31 14129068001863970977 20721686 146 13829314718600555763 21033648 144 18119804708108576980 21639891 77 18261107504992772197 22956985 138 17614285893844903383 23576562 1 11239702098209561442 24771293 8 17988369179204659401 25019877 29 16630256904310336295 2747138 104 18410018762287820330 3418910 222 18334867155889415516 392239 28 18410862100200518003 4144715 1 18194969539450329270 469060 322 18338255807195571849 484985 159 10953748750846781901 5104073 3 18190452771685409442 58902169 19 12751235931240253410 9896288 288 18336549309072218539 9981440 41 18268145366366377315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 619.23 19.96 5.33 1.78 39.68 7.23 0.25 -11.77 12.48 -12.82 1.57 -0.83 -0.55 3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1328.263 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 79 149 60 98 126 120 122 115 188 182 58 235 55 233 163 102 54 88 10 141 206 56 70 211 191 7 219 133 170 137 144 132 52 95 181 80 35 31 165 187 208 230 236 167 199 203 131 27 150 108 44 173 209 71 41 239 46 94 128 127 176 179 195 84 38 117 225 14 223 158 107 123 64 62 227 192 61 185 138 160 101 154 49 91 213 197 121 186 65 28 216 22 74 237 143 23 174 26 224 32 166 214 9 189 15 119 207 238 53 153 155 39 43 37 202 97 196 164 204 172 59 175 66 142 68 139 231 178 93 194 86 81 152 136 82 221 222 228 146 184 63 215 45 100 13 124 226 24 129 116 156 75 130 159 200 51 96 21 183 99 157 151 57 168 161 217 135 36 42 125 134 104 69 73 90 205 48 190 140 78 145 198 234 83 171 33 212 72 112 148 220 118 169 210 111 201 5 106 113 17 162 147 77 34 50 18 12 92 76 105 30 229 89 114 180 85 29 103 40 16 232 25 6 193 110 218 177 67 3 8 20 2 47 11 4 19 109 87 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.08 10 -0.15 11 -0.15 12 0.04 13 0.23 14 0.08 15 -0.15 16 -0.15 17 -0.14 18 0.42 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.71 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 0.28 7 -0.14 8 -0.09 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 9 12 13 rings 6 12 13 19 20 22 23 rings 6 21 25 26 27 28 29 rings 6 7 10 11 14 15 16 rings 31 0 0 0 1 0 1 0 1 1