5281045 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 8 8 8 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 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 10 12 10 18 5 6 7 8 6 9 25 10 26 27 28 29 30 31 32 11 33 13 14 15 16 34 35 36 37 38 39 40 18 41 42 17 19 18 20 43 44 45 21 46 47 22 48 23 49 24 50 51 52 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 5 4 6 9 25 1 1 6 4 5 10 26 1 1 12 1 15 16 34 1 1 21 20 48 22 23 49 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 -0.1984 -1.3638 2.707 -3.0803 -3.8092 -2.5437 -3.6153 -2.4219 -5.0474 -1.3274 -6.2987 1.0347 -7.4809 -6.6291 1.1761 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0.1659 -0.667 0.7366 -0.0998 -0.8944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050951500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.2708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16877939438575018504 11315181 36 14201404871886554151 11638347 137 18412547626394749027 12011746 2 17458063763901565162 12166972 35 18342737442202389648 12236239 1 18272649073383683071 12516196 113 16008746922321282759 12596602 18 18271240620426506411 13073987 5 15410627929828853254 13533116 47 18187920643239675987 13914758 101 18334856091657449945 14170010 4 18334294284143905518 14251764 18 17918274260381809704 14341114 176 18409729586381461208 14617045 38 15864066563894166544 14955137 171 18040722480768332268 15183329 4 17418099810841010466 15301273 46 18040152907584950158 15527383 91 17894909646322556268 20281389 69 17704352182358811392 21267235 1 18409169908850267038 21315764 268 17989199369901477584 21521721 280 8142077681027880804 22224240 67 17749383810724525298 23402539 116 17489298733252239741 23559900 14 17967815011180909409 23569917 315 18272376394923190183 23569943 247 18121220875265724754 23622692 88 18259985989345205230 3009799 131 11312055452849401962 34797466 226 16630530661467931688 3545911 37 18410853274148310555 3633792 109 18337386050965020135 4325135 7 16200149898569982997 59755656 215 17894629236376558674 59755656 520 18341604945521244623 9996256 80 18131632283511019342 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 476.3 18.93 1.8 1.25 3.54 0.27 -0.17 -4.54 -1.14 -1.55 -0.02 0.46 0.1 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 980.722 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 277.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 212 295 168 440 464 276 476 368 396 196 286 267 234 82 358 110 318 454 435 217 285 381 395 474 299 338 422 441 138 244 468 472 390 406 214 399 204 490 147 475 357 248 471 261 388 205 301 190 170 401 298 371 66 252 92 156 303 389 458 453 423 45 166 415 445 460 235 250 459 272 361 408 346 207 73 321 149 157 443 462 386 199 169 218 271 363 139 410 333 442 11 294 254 201 242 162 129 283 263 417 377 193 288 372 155 376 411 150 268 233 275 224 439 356 452 236 247 9 343 473 229 331 485 304 132 255 70 96 351 483 487 228 463 181 313 253 291 5 279 278 431 189 100 424 405 428 479 342 420 135 53 397 198 336 71 38 158 354 425 437 347 429 238 465 407 450 98 392 387 325 142 143 114 172 137 133 470 305 373 46 382 95 164 107 461 362 402 282 446 232 93 270 467 469 240 355 215 334 52 317 180 302 315 419 316 84 175 128 478 380 309 203 105 123 227 426 131 329 58 436 101 33 22 108 202 359 179 171 194 447 79 136 370 126 78 353 391 367 349 140 365 258 213 91 292 34 448 106 364 160 74 76 430 409 350 251 322 269 231 209 67 457 340 188 104 127 296 352 39 324 94 297 489 165 83 163 191 220 41 326 344 113 4 210 310 449 444 366 103 348 455 112 287 119 375 404 48 109 49 466 341 328 249 20 332 256 116 379 257 456 144 89 178 81 414 130 290 68 330 184 320 308 50 266 148 323 223 226 384 146 25 211 182 486 90 219 62 77 273 32 393 26 153 477 115 167 245 216 488 434 327 187 412 15 208 176 27 42 120 30 222 274 433 44 197 432 59 264 18 280 2 289 277 418 306 385 186 265 312 117 339 237 111 64 29 403 484 134 337 69 174 246 36 102 284 482 10 177 87 65 241 383 145 421 206 161 21 159 55 51 3 398 195 480 16 335 311 185 400 99 427 121 14 40 80 72 17 243 154 262 54 173 35 151 61 12 293 481 221 345 97 438 47 57 152 319 85 281 118 23 63 24 416 394 86 60 122 374 413 230 56 260 6 125 88 378 300 369 314 8 13 239 225 200 141 43 7 37 360 28 183 124 19 307 75 451 31 192 259 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 0.72 11 -0.28 12 0.42 13 0.14 14 0.14 15 0.06 16 -0.28 17 -0.12 18 0.49 19 0.14 2 -0.57 20 0.28 21 -0.29 22 -0.15 23 -0.15 24 -0.3 25 0.1 26 0.1 3 -0.57 33 0.15 4 -0.19 48 0.15 49 0.15 5 -0.06 50 0.15 51 0.15 52 0.15 6 -0.1 7 0.09 8 0.09 9 -0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 3 11 13 14 hydrophobe 3 4 7 8 hydrophobe 5 12 15 16 17 18 rings 24 3 3 0 1 1 0 0 1 5