647700 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 9 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 34 18 32 33 23 32 15 11 13 15 7 14 16 8 17 10 23 32 12 35 36 19 20 21 22 17 24 18 23 37 38 25 39 40 26 41 27 42 29 43 30 44 28 45 31 46 33 47 33 48 31 49 34 50 34 51 52 53 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -0.0206 -1.4516 2.1706 -2.8436 -2.8724 4.683 5.7493 5.7791 3.8193 2.616 -2.237 -2.0279 -4.1827 3.9923 -2.2406 4.3898 4.7135 -0.7192 -1.8163 -2.0474 -4.4934 -5.0306 3.4896 2.847 4.2882 -1.6212 -1.8526 2.4333 -5.7532 -6.2905 3.1391 1.6818 -1.6395 -6.6517 -1.2706 -2.853 3.9294 5.3365 -0.3809 -0.3509 -1.7676 -2.2108 -3.8042 -4.8012 2.2975 4.8294 -1.4489 -1.8656 1.5442 -6.0315 -6.9925 2.7903 -7.6322 -3.477 4.7597 -2.2668 -3.339 -1.0384 -0.3413 -0.2781 0.9415 -3.3708 -3.8806 0.0055 1.2757 -0.7882 0.8358 -2.2789 -1.5573 1.6445 -2.248 1.218 2.496 -1.3983 0.0424 -2.4531 1.2559 2.961 2.3978 3.6759 2.5713 -1.1585 0.2822 3.4097 -3.2071 3.6267 -0.3183 -0.3306 0.168 -1.2971 -2.0659 -2.4541 -1.2701 0.2817 2.5452 -2.025 0.5102 0.6061 3.6186 2.3599 4.6329 2.9479 -1.6186 0.9326 4.4263 -0.1306 -0.6166 -1.3197 0.464 0.3248 0.755 0.3635 -0.4509 -0.9772 -0.5692 -1.0198 1.5735 0.8009 0.1835 0.3874 0.5106 1.0807 -0.4801 0.5201 -0.5716 1.4656 -1.0005 0.8629 0.2755 1.0604 -0.71 -1.2897 0.7473 0.8225 -1.5493 0.3144 -0.0459 -0.3901 -0.6303 -0.8919 1.9611 2.4652 2.0394 1.2936 1.5406 0.2024 -1.1183 2.5385 -1.5559 1.8122 1.7316 -1.3824 -2.3613 1.2606 1.3224 -2.4929 0.8281 -0.2096 -1.3196 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009E21400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.2806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18339936943780011518 10864689 126 18122912198911099476 11513181 2 17987246538371165782 12107698 1 18261945246389347866 12978246 48 18410572890578382290 13560911 43 18262232231856461722 1361 2 18338793549880567433 14117953 113 18410288142341025212 14725015 67 18263065652821697602 14840074 17 18341896307580748463 15001296 14 18336543945069269160 15276724 80 18267304227977841917 15320467 1 18411140242504101024 17809404 112 17022912275716557482 20764821 26 18194127304836973520 21033648 29 12468927589061826444 21344244 246 18339917242960456951 23559900 14 18267300013776479577 24771750 20 17609788857006702605 3027735 51 18412822469736174345 463206 1 18340482395308499651 508706 21 18263934254302294210 59755656 215 18411141337636281086 6036956 94 18116727393826663109 6371009 1 18411973655428528978 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 654.66 13.96 5.91 1.29 2.76 0.81 0.01 -1.08 2.55 -3.12 1.22 0.69 0.37 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1427.598 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 402 354 203 415 32 429 385 154 236 284 425 118 151 250 98 166 235 211 202 164 99 406 356 350 132 283 262 372 389 330 244 163 276 386 252 338 393 62 371 108 422 416 410 152 17 191 352 404 314 180 269 361 100 370 91 130 155 289 143 153 126 251 331 341 225 149 89 120 384 200 60 245 290 301 265 277 376 324 428 431 173 188 423 85 288 34 186 362 228 311 106 282 274 140 227 292 307 147 408 233 183 168 390 313 246 328 351 142 263 394 419 345 44 179 205 8 86 144 174 102 380 216 346 365 178 41 344 46 421 124 184 165 192 340 107 83 281 258 84 196 302 219 81 55 424 336 368 21 210 335 56 317 257 327 26 128 11 294 395 322 401 300 42 15 169 434 96 206 271 215 232 272 436 125 5 122 214 212 427 195 339 374 20 407 254 418 366 261 318 412 38 377 270 308 397 320 16 189 28 63 353 342 280 279 33 326 286 105 187 240 388 220 417 59 238 150 287 348 275 88 2 27 399 23 136 405 37 134 176 243 48 229 259 25 181 74 285 156 433 437 378 295 129 54 319 226 409 133 90 400 65 57 222 312 160 75 266 217 159 70 64 95 3 10 112 253 43 113 316 315 396 58 213 78 260 104 364 36 268 430 138 52 332 199 379 111 207 4 231 355 296 435 391 357 167 73 31 69 77 298 19 209 198 93 334 185 51 146 18 306 114 333 29 170 363 278 293 426 204 241 117 291 373 398 49 358 367 14 87 208 218 309 141 171 387 71 45 39 110 411 221 382 162 101 123 66 230 299 329 224 349 197 432 137 76 381 35 249 237 413 161 50 12 234 80 47 145 172 82 193 359 392 438 67 6 139 115 190 247 7 303 72 325 157 97 131 321 369 310 242 30 175 264 92 256 13 182 53 414 248 360 375 119 201 273 109 103 239 135 22 148 297 9 79 337 347 68 194 116 255 127 223 267 323 61 343 177 305 304 94 24 158 403 420 40 121 383 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.29 10 -0.34 11 0.44 12 -0.14 13 0.12 14 -0.15 15 0.57 16 0.44 17 0.23 18 0.29 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 0.53 33 0.19 34 -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 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 6 0.31 7 -0.42 8 -0.23 9 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 5 3 9 10 23 32 rings 5 6 7 8 14 17 rings 6 12 19 20 26 27 33 rings 6 13 21 22 29 30 34 rings 6 14 17 24 25 28 31 rings 34 0 0 0 0 0 0 0 1 1