3559 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 17 9 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 20 26 6 39 19 9 10 11 7 8 12 9 27 28 10 29 30 31 32 33 34 13 35 36 14 15 16 37 38 17 40 18 41 19 42 43 20 44 20 45 21 22 23 24 46 25 47 26 48 26 49 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 9.1803 -8.7674 2.9355 -3.1855 0.4668 3.1737 2.4552 2.5665 0.9271 1.0327 -0.9945 4.6953 -1.5758 5.3272 5.4476 -3.1067 6.7146 6.8351 -3.7373 7.4685 -5.0807 -5.9585 -5.3937 -7.2149 -6.6502 -7.5608 2.7352 2.7465 2.9094 2.9015 0.5799 0.575 0.6988 0.6789 -1.3218 -1.3792 -1.2024 -1.3034 1.984 4.7909 4.9772 -3.4315 -3.4672 7.1956 7.4102 -5.7205 -4.6925 -7.9259 -6.9195 -0.0588 1.3659 1.3073 -0.6296 -0.3825 0.3608 -0.9541 0.894 -0.8337 0.9277 -0.3371 0.2547 -1.7227 -0.9664 1.3792 -1.7286 -1.0632 1.2823 -0.851 0.0611 -0.2595 -0.9445 0.9506 -0.3905 1.5046 0.8341 -1.7553 -1.27 1.9158 0.2697 -1.8422 -0.1698 1.2257 1.7007 -0.0251 0.403 -2.4451 -2.095 1.4897 -1.8683 2.3433 -1.3923 -2.7523 -2.0207 2.1673 -1.906 1.4858 -0.9138 2.4585 0.2206 0.4286 -1.2919 -1.6256 0.7324 -0.2394 -0.616 1.0788 -0.5852 1.0694 0.7774 -0.1243 0.489 -0.3544 0.2118 0.5216 -0.2481 0.318 -0.5505 0.0882 -0.2898 0.5204 -0.8678 0.7654 -0.6226 0.1939 0.0812 -1.6263 1.2819 1.9186 -0.8221 -1.3844 2.0712 0.3751 1.7771 0.0653 1.2255 -0.5019 -1.3469 -0.6268 0.383 1.5127 0.3692 -0.4315 0.5782 0.9635 -1.5007 1.3979 -1.0664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000DE700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.1694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17385721371220542769 10165383 225 18335419055044158971 10299344 5 12973604443315717258 10391435 84 11167645582555973613 106641 1 10953744408565733942 10670039 82 18335977589513217797 10674148 151 17749105609045637904 10730089 173 18334575733593710753 11135609 99 9943223962371904585 11135926 11 16630535037438499759 11315181 36 8574715711396659503 11646440 116 16153427250836752156 11719270 70 17704354355855356606 11724838 91 9151172056804934242 11796584 16 18408886274260069370 12166972 35 13551193298749729190 12516196 113 11312058746709548971 12664476 115 18411134724257628817 12838862 33 16774069653388966614 13914758 101 18408603643699025656 14150022 121 13046211755246876479 14251752 14 18413387622727762995 14251764 18 13623529060839541250 14251764 46 18186238437825381755 1454969 45 12319735886536998706 14675020 138 18335686257934658570 14849402 71 14924240368685247038 14856354 85 14779551205606782651 14933364 13 18333169470742423945 15119646 104 16630253506305447743 15142383 8 18342458149532587020 15183329 4 17203890756320393931 15716309 27 11458423544439627627 15728490 51 11746944195961795409 1577012 14 17967803943298159691 18335252 98 8502658112815759920 18608769 82 18336549404458246027 19611394 137 17459488813271738003 19841028 212 18262234418792030578 20238998 120 18272370884680446944 20281389 69 18186518808679005789 21033648 29 18339068415276857392 21095086 128 8142089762881835848 21150785 3 14045742625211411851 21267235 1 11819270054026159530 21298829 104 16415491428217852451 21315759 40 14345794954579887027 21365058 27 15719110258165978155 21585482 111 18191867817866460589 21756936 100 18260263067277932315 21792934 111 17847053390719614144 22224240 67 13686296877430162492 23559900 14 17346025796594627563 246663 6 12324240559753322618 28498 318 18272091583119879798 3009799 131 17918274264154596330 3633792 109 18272655641290901634 4073 2 18041001803560746170 4098825 35 18410292536292963851 4325135 7 14620797102675672648 4339292 15 17417240070612286407 5385378 56 17531241721481115050 5758199 1 16442782423178356145 59682541 35 12396306962895970117 5969126 39 15410899535197331713 59755656 520 17676203598388548291 6009941 240 18334577975218785402 6081469 158 18343868789139853214 9953998 17 17603590725703927505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.94 27.8 1.55 1.03 3.06 0.01 0.09 6.74 -0.77 0.77 -0.02 0.48 0.06 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1081.103 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 443 437 168 99 236 408 450 409 169 51 386 2 227 394 204 199 310 279 370 327 326 112 73 369 392 403 200 57 293 182 438 15 97 81 231 387 416 259 224 245 215 250 78 61 319 75 229 359 213 400 209 424 6 206 43 122 334 448 33 47 295 178 273 230 291 98 141 451 323 107 473 110 248 208 114 371 434 217 401 341 405 297 120 308 256 3 276 313 404 109 8 457 477 72 421 471 284 299 162 222 74 79 104 487 466 63 221 459 292 244 119 436 216 86 255 472 155 116 50 311 283 335 294 133 358 195 482 131 439 77 118 68 378 44 329 249 12 290 480 121 212 102 447 253 270 87 474 49 318 95 445 396 422 268 322 414 306 425 272 444 374 373 58 338 108 483 381 25 60 235 175 214 30 260 10 475 430 336 288 80 296 242 357 410 65 103 17 263 280 391 285 289 305 383 219 129 11 138 269 172 101 360 390 262 211 382 258 376 234 225 92 332 243 274 7 412 56 302 456 435 355 55 343 346 307 142 317 300 181 146 190 372 191 282 139 106 193 125 402 399 16 375 349 76 171 85 316 485 287 148 156 240 210 406 418 304 32 40 423 442 154 105 460 94 247 66 454 166 463 486 325 170 254 461 361 207 395 413 31 339 388 96 163 467 365 164 261 264 117 301 201 115 144 20 239 312 356 347 367 128 397 197 89 39 14 137 351 238 111 465 278 62 275 27 151 368 330 45 5 389 205 363 186 83 468 9 440 352 152 303 177 320 426 173 393 331 187 362 127 257 277 167 22 223 377 267 18 64 194 4 180 48 82 478 143 470 159 353 59 420 398 427 198 417 42 46 29 88 13 469 158 34 52 476 481 26 93 380 233 286 140 446 309 145 153 455 484 38 23 441 453 192 157 100 69 71 37 428 407 385 479 411 183 35 174 337 126 160 433 298 113 147 462 271 419 340 123 176 161 28 84 91 185 314 228 19 226 246 344 132 124 149 24 252 232 130 165 179 196 464 348 67 449 251 189 342 237 36 452 345 90 188 384 202 41 366 379 54 220 241 184 333 281 203 324 364 21 135 415 265 136 321 53 431 315 218 134 150 328 70 350 266 432 458 429 354 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.18 10 0.27 11 0.27 12 -0.14 14 -0.15 15 -0.15 16 0.06 17 -0.15 18 -0.15 19 0.42 2 -0.19 20 0.18 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.68 39 0.4 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 0.42 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 6 12 14 15 17 18 20 rings 6 21 22 23 24 25 26 rings 6 5 6 7 8 9 10 rings 26 0 0 0 0 0 0 0 1 2