53462753 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 19 19 19 14 15 12 28 13 29 15 18 16 33 17 10 11 17 27 10 17 19 12 15 20 13 21 14 22 16 23 24 25 26 30 31 32 34 35 36 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 12 15 20 3 1 12 2 11 13 21 3 1 13 3 12 14 22 3 1 14 1 13 16 23 3 1 15 1 4 11 24 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 29 30 31 32 33 34 35 36 -1.7488 -1.6077 -2.2962 -0.4664 -4.0181 2.5388 3.9411 1.0293 3.3102 2.9694 -0.1106 -0.7672 -1.5704 -2.5027 -1.129 -3.1894 2.3088 -1.3881 4.6971 0.2585 -0.0141 -0.864 -3.2818 -1.9048 -3.806 -2.4528 0.8485 -1.048 -1.6546 -0.8321 -2.1265 -1.8896 -4.4422 5.3222 4.8135 5.0172 -0.9771 2.0192 2.6194 -2.1321 -1.1925 1.0702 -0.9566 -0.0308 0.0725 -0.7224 0.2425 1.5692 1.4192 0.2001 -0.9086 -0.0512 0.4169 -3.1304 0.4725 0.3068 2.355 1.2877 0.3314 -0.7231 0.802 -0.2578 -0.496 2.1352 3.3491 -4.0526 -3.3262 -2.8336 -1.3354 -0.4232 1.0477 1.093 -0.232 1.7716 -0.8286 1.3632 -1.7599 1.5949 -2.2909 0.2552 -0.3495 -1.5643 1.1063 0.7067 -0.5935 -0.5459 1.0524 -1.8853 0.572 1.7747 -0.1474 2.138 0.5693 -1.4233 0.2168 1.8086 -2.1837 -2.6688 -0.627 2.5582 -0.8656 1.9646 0.9911 2.7011 -2.6232 -0.0828 0.7748 -0.9899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FC6E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.2196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.881 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 15482376664605599247 10764073 3 16618208266413504027 11137873 295 17488759873722889182 11640471 11 16588018026651249972 12173636 292 18041854899755138989 12714826 92 17605561157013505083 12824470 246 15841550790471544191 15375462 189 14332832859371094742 16945 1 18187915214316279657 18186145 218 18335686269964763721 19868273 293 17312819398711152506 200 152 16630241489408510824 20645476 183 17095792295904604339 20871999 31 18410288116460626788 21330990 113 18042995166818269291 22907989 373 18116175391860267742 23402539 116 18336536166456280148 23419403 2 17836924877781047835 23526113 38 18127676326394104289 23557571 272 17971763417592019392 23559900 14 18262225742630265328 266924 78 17537429623067172515 2748010 2 17831007293125583721 298252 57 16805867555412758403 4921388 177 18263669340893290286 57262259 84 18189353414148889939 81228 2 18337680818216600921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.98 6.78 2.45 2.04 6.79 1.76 0.7 -0.88 4.52 -2.47 -1.13 0.11 -0.05 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 663.304 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 307 216 254 395 233 415 412 438 416 436 400 434 398 443 285 14 153 316 273 385 138 74 12 222 192 433 365 140 173 301 350 208 423 133 332 413 184 351 199 281 277 282 40 28 408 388 116 119 267 211 4 323 406 447 371 387 419 79 113 124 362 32 61 284 345 95 425 363 379 320 242 57 85 451 248 151 27 203 441 176 70 340 218 329 82 288 454 296 403 221 420 178 446 125 198 243 292 236 265 17 212 29 375 327 122 417 98 358 309 452 324 229 193 64 305 409 96 280 195 336 335 185 290 253 312 123 338 424 130 91 93 287 381 435 80 342 187 13 325 110 183 453 213 25 331 220 53 168 402 384 159 126 127 9 63 219 190 369 298 59 397 56 75 88 427 111 86 418 260 201 382 339 414 230 145 156 349 356 89 378 391 429 36 217 289 238 18 272 444 223 399 23 271 246 357 302 50 90 234 232 132 377 166 275 108 16 65 20 283 84 421 255 41 315 191 276 58 167 257 366 48 200 308 38 240 196 328 73 279 445 392 440 157 202 21 169 35 252 186 264 374 286 291 239 269 313 137 135 180 306 390 66 251 376 370 158 317 6 227 30 44 224 174 303 367 347 333 326 209 143 207 154 310 431 364 170 401 430 179 69 439 235 404 172 259 262 163 245 112 134 247 407 244 101 450 319 249 165 181 139 144 105 442 318 94 121 386 62 380 150 304 393 146 11 24 449 353 118 299 100 147 155 205 43 373 3 361 241 45 383 346 297 422 19 149 77 142 432 188 67 394 295 10 428 8 214 368 189 294 47 39 405 171 72 102 231 46 60 117 49 359 372 115 37 321 33 274 175 78 411 15 177 136 92 160 210 311 83 256 337 354 194 330 164 120 455 197 148 141 322 410 26 22 426 268 228 55 31 103 352 7 293 237 87 182 360 396 51 81 204 162 104 226 97 206 52 263 355 437 341 129 343 99 54 2 258 71 152 300 161 334 5 225 68 114 270 128 215 34 106 42 314 344 266 109 348 107 250 131 261 278 76 448 389 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.3 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.28 19 0.3 2 -0.68 27 0.37 28 0.4 29 0.4 3 -0.68 33 0.4 4 -0.56 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 19 5 0 5 0 0 0 0 1 2