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ncbi.nlm.nih.gov 2012.11.26 10 15 17967816050251661067 10066227 112 18413386548827806768 10066227 49 10447662283482164732 11200772 48 15697993067944788391 11315181 36 16272206401886717011 11524674 6 14707211028390218953 11646440 116 16153707626766006580 12091667 2 18040713680222392287 12166972 35 10737289039200900206 125118 31 18408044005086729300 13167372 99 18409446982155574660 13668630 136 9799699194648973680 13685833 64 7925913681943096278 13862211 1 8070031064341064926 14251757 52 18410292501727432480 14251764 18 18409729594955812031 14251764 46 15213018250003456507 14729087 3 18342737408047677689 14849402 71 15936988443133875774 14933364 13 18187364337573864950 15048467 5 18342175570121780710 15183329 4 17132116844376488322 15348495 7 17168433777950899864 15352257 5 9151172056283162148 15461852 350 17632291307519711919 155225 1 18201439135310352793 15690457 1 10665231462057348241 15716309 27 12107789605629958631 1577012 14 18412258476369359966 16989713 51 17202473589223461855 17093844 174 17022617577432269343 1768 124 11458415835206102816 1818759 1 11746936460651653736 18643901 69 13038893453487045885 20157964 124 18412263922625358878 2026 5 9871756784387530109 20281389 69 18259983760214727222 20526848 3 18342460339559732565 20621476 66 18410575097569489143 20621476 8 18343304747679494574 21150785 3 13614520761978350410 21267235 1 7925908188579834223 22224240 67 17530682121470244043 22288116 15 17059764620636794943 23035841 295 12685093683061606083 23081809 10 18271515477170317958 23559900 14 11095868376921245479 246663 6 11818995171164612074 328310 630 18272940461319284929 33532 11 8862947173600174892 4073 2 18187087299425784050 4340502 62 16950279607729292618 465052 167 7781523620729894058 504843 32 18060135483654488559 5758199 1 17676488345428471595 59682541 35 17822017514901766953 59682541 52 16702032937609194974 59755656 215 13470694737076465212 636775 72 18336828573286107445 636775 8 15266767915652884565 68570916 9 17096660978994685710 9953998 17 17313390028841384019 999808 66 10663816416921354437 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 402.61 29.26 1.68 0.96 10.1 0.54 0.02 15.53 3.84 0.54 -0.08 -1.37 0.05 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 798.596 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 96 58 263 90 215 98 120 157 111 236 210 2 11 131 134 188 213 141 123 51 14 245 211 277 34 45 241 231 138 260 59 135 56 8 265 115 42 164 86 176 10 202 132 221 29 229 17 61 151 22 71 293 177 110 70 104 252 255 203 133 26 84 68 266 170 31 129 32 87 35 233 172 122 83 230 243 280 78 214 282 62 117 205 63 272 227 79 53 156 161 292 127 204 113 234 191 6 100 239 18 130 41 246 200 124 99 160 114 207 92 271 249 93 222 5 184 144 3 54 55 183 64 192 281 37 108 276 247 50 198 60 33 256 251 150 258 40 196 28 240 65 275 199 253 270 168 25 181 284 257 103 178 109 223 75 237 259 106 286 216 73 57 52 4 180 95 44 23 224 206 48 16 262 288 220 149 125 89 15 24 43 194 190 254 82 209 250 218 97 146 139 88 39 152 128 283 85 12 291 174 81 158 173 94 287 112 225 208 232 153 76 38 20 7 197 13 145 126 175 182 9 165 171 163 179 285 74 27 49 195 226 185 242 116 189 261 148 105 159 248 66 101 187 30 162 217 212 91 167 269 147 102 80 67 238 19 121 228 47 289 201 267 155 136 219 290 69 244 77 72 235 278 169 193 264 166 279 274 140 186 36 118 273 46 268 119 21 154 142 143 137 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 11 0.28 12 0.28 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 0.18 3 -0.81 4 0.27 43 0.15 44 0.15 45 0.15 46 0.15 5 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 cation 6 15 16 17 18 19 20 rings 6 3 4 5 6 7 8 rings 20 0 0 0 0 0 0 0 1 1