197701 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 7 1 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 7 13 25 13 14 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 11 15 3 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 -3.4743 3.6648 1.4708 0.3949 2.5833 1.3497 2.5522 -1.9186 -3.3165 -2.1762 -0.9189 -4.1417 1.4348 2.4955 -1.5698 -3.6112 -3.4337 -2.2047 -1.4357 -0.8694 -1.2446 -4.1828 -5.1642 0.5799 3.4535 2.8137 2.2137 3.3343 1.2481 1.8706 1.9425 -0.1527 -0.0215 -2.0352 1.3472 -0.3514 -0.8646 1.1337 -0.6653 -0.0174 -0.8104 -2.6236 -0.7709 -0.6594 -1.9365 1.6748 1.6103 -1.7473 -0.222 -0.4641 0.1356 0.7728 -0.5152 -2.0238 -3.6101 -2.7672 -0.6994 -0.1751 -0.0278 0.8693 0.0626 -0.2328 -0.053 0.0913 0.3607 -0.0959 1.1878 -0.5853 0.2073 -0.9097 -0.8626 1.3971 0.1787 0.8563 -0.7449 1.3567 2.1364 -1.5844 -0.2288 1.2453 -0.1184 -1.7688 -1.2911 -0.2211 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003044500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.6311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.644 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18334010579931605061 11031198 65 18413110592852319017 116883 192 17981607061495690764 11715629 250 18113330895492274263 12932764 1 17532091605593728291 13380535 76 18334855073349085946 14250199 8 18338800013895641837 14415576 193 18408041831511231852 15219456 202 18335707147784777027 15375462 6 18411699898338977727 15502722 9 18413393128849748582 15775835 57 18200315549113905332 17041 50 18194120703024132687 170605 34 18259980496055406547 18186145 218 17968097461167781211 18619055 16 18202560653400798915 20201158 50 18408885135412584577 20606313 2 18408600361990726264 20645476 183 17774996934040910967 20645477 70 18341046333526717087 20653085 51 18264492785034671705 20671657 53 17983866583661003126 21499 59 18269555107998365772 21524375 3 18192149506767421104 21618674 68 18335135397575365213 21947302 44 18333447634098980530 22096605 113 18411416236986393507 22802520 49 18263092036942777571 23402539 116 17896871252338977043 23402655 69 18411695487444682805 23532345 88 18271799086450226319 23557571 272 17823432650359045211 23598291 2 17843981251044518819 3060560 45 18342459287530167804 3248919 1 18270955761432323891 58051976 378 18341890835476044975 6049 1 18042428888043608067 7364860 26 18341613689831435454 8030462 33 17489588948265903587 81228 2 17333382203376350698 81539 233 18335421304995118430 93112 12 18338797797793075207 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 250.58 6.86 2.28 0.88 2.9 0.28 0.09 -1.15 -1.66 -2.74 -0.56 0.2 0.22 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 492.362 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 151.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 74 325 73 111 385 350 248 294 207 58 351 390 388 138 387 369 279 237 81 179 218 251 289 336 140 330 40 354 9 183 261 284 223 293 211 355 297 55 230 242 333 361 382 163 27 281 69 275 273 61 170 167 184 298 212 339 321 94 5 240 306 365 299 267 147 26 222 182 205 245 175 395 253 381 338 8 187 62 10 329 360 131 132 266 264 356 231 89 194 290 56 394 18 215 227 224 271 210 177 343 36 117 168 341 254 389 154 247 162 101 185 161 376 60 91 241 142 203 43 199 206 250 11 150 269 288 112 296 30 346 189 286 109 323 165 137 377 366 314 190 243 130 373 276 181 33 128 233 352 97 19 86 308 24 202 110 174 244 257 252 145 386 143 103 396 262 347 301 270 113 135 87 295 70 340 105 77 324 41 197 287 209 274 383 362 186 380 191 219 374 80 188 114 166 304 246 95 334 156 44 84 349 42 151 34 300 158 47 259 260 342 4 17 256 358 371 322 318 118 313 378 146 280 315 172 375 96 75 49 357 148 106 51 370 66 125 217 391 317 307 331 255 226 108 232 83 65 16 198 272 39 327 265 100 50 328 258 116 193 345 88 38 384 195 25 149 78 316 71 28 178 52 45 392 37 291 32 126 99 136 6 192 220 238 359 234 283 309 68 157 141 85 153 277 393 335 249 129 228 320 363 225 348 2 312 53 92 57 139 310 121 59 176 239 303 236 22 144 115 196 353 379 200 278 235 229 123 302 21 311 67 3 344 268 79 372 104 160 20 72 368 35 90 107 54 31 326 119 332 152 282 164 292 127 169 367 63 23 12 134 221 102 98 263 29 201 7 208 204 214 93 155 48 364 285 159 216 124 122 337 133 82 305 120 76 14 64 171 13 180 319 173 15 46 213 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.56 10 0.28 11 0.37 12 0.28 13 0.55 14 0.25 2 -0.52 24 0.4 25 0.4 3 -0.52 4 -0.82 5 -0.45 6 -0.7 7 1.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 4 4 5 6 13 cation 5 1 8 9 10 12 rings 14 1 0 1 0 0 0 0 1 3