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2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 15791729681814395125 10411042 1 18046903776558890506 10554248 39 18201992201768118359 11475781 23 15195561295573635503 12107183 9 18271238309840252018 12107698 1 18263364694219708985 12342043 65 15792556453838610234 125118 31 18341334401705677025 12596602 18 18333732446729621227 13533116 47 18187649072188186322 13540713 5 18199734990080141558 13673619 4 17241329049736970998 13785724 45 18053103917710726062 13878862 14 18338497699622164469 14294032 229 17417253277362232959 14347424 109 18335135367141075577 14739800 52 17845924243258436976 15131766 46 18192146208138385133 15183329 4 15698007323331346903 15238133 3 18059006298191732272 15348495 7 17894355505673931579 15392192 104 16951143896692698945 15475509 35 16009296622859759384 1577012 14 18273213115065789285 15840311 113 18334859394808742389 173720 79 17917706882016731271 17818456 19 17988923323741829418 19309040 13 18264776639296878350 20157964 124 18407762538367299809 21130935 74 18260833696506402339 21421861 104 18261944203212869856 21781055 127 16845026605954012882 22122407 14 18263093252730532057 22956985 138 13047593793305987272 23081809 10 18130498704703850623 23559900 14 16916517964863396334 25147074 1 18272358815188777206 2748736 6 18201720639961509089 3004659 81 18131636651566683766 312425 54 16805604802520446457 3178227 256 17530954822931218184 3472631 163 18059298772173746397 3610482 184 17917427679135437909 3918712 181 17632578228352138625 394071 54 17895187835564830884 397830 11 17895768395485553003 4073 2 18187930646123692635 4516262 110 18335135449030888716 45266715 3 12823297892885440124 5104073 3 17822846627619445690 57724786 102 18409164428625049854 6058803 2 18125984186969563774 86090 222 16371575765236285155 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.37 20.69 3.58 1.53 39.99 0.49 -0.19 -11.08 6.18 -8.22 -0.59 -0.04 0.22 -3.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.3 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 151 90 66 130 252 203 191 306 74 81 255 96 285 144 240 281 139 121 157 219 312 116 34 210 30 280 138 205 54 21 247 73 40 304 58 75 140 261 169 176 164 193 200 107 182 111 222 135 98 272 295 148 226 264 177 178 8 228 120 258 299 274 145 311 85 225 82 244 189 100 276 271 172 173 187 79 268 284 155 42 198 117 134 13 41 239 161 292 317 78 109 112 297 256 87 236 141 180 294 232 221 159 131 122 83 6 242 93 94 165 65 217 303 158 250 199 170 102 5 209 267 245 49 296 38 136 254 133 163 45 269 108 114 84 283 143 175 147 104 208 53 202 153 56 128 123 246 278 62 290 233 9 300 288 25 289 213 243 15 24 273 95 188 308 61 216 99 132 230 174 125 262 11 105 266 63 192 26 265 235 60 229 92 315 46 37 186 29 106 257 127 227 279 309 183 275 220 4 32 68 313 197 55 215 196 124 214 71 167 234 310 22 286 248 223 76 69 293 251 89 179 185 97 150 206 282 142 10 307 212 181 27 88 260 149 64 211 35 14 201 7 277 263 67 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