21611463 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 35 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 41 16 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 14 1 12 16 37 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 37 38 39 40 41 6.5701 5.6323 5.4111 -1.3045 -2.5127 0.0355 -3.822 1.2419 -5.0671 2.5531 -6.4105 3.7638 -7.6169 5.0739 -8.923 5.3749 -1.3027 -1.403 -2.4282 -2.5206 0.1403 0.0283 -3.8001 -3.9052 1.1514 1.2492 -5.0717 -4.9828 2.5511 2.6229 -6.4875 -6.4284 3.6507 3.7774 -7.551 -7.614 5.0874 -9.7732 -8.9692 -9.0324 5.8358 -1.5907 1.9054 1.1254 -0.5974 0.2642 0.0193 -0.4061 -0.853 0.4237 -0.1792 -0.2065 -1.0373 0.642 -0.4171 -0.0234 0.9308 -0.7646 -1.5829 1.2454 0.4344 0.998 0.2012 -0.598 -1.3825 -1.825 -1.0431 0.6303 1.3972 -0.0091 0.8027 -1.1921 -0.3767 -2.038 -1.1703 1.6284 0.8008 -0.3396 0.5987 -0.1674 -1.0002 2.7626 0.009 -0.7355 1.3812 0.1228 -0.2542 -0.289 0.1696 0.0658 -0.1588 -0.3468 0.2213 0.0359 -0.1811 -0.4372 0.2254 0.1715 1.2071 -0.3491 0.2279 -1.3374 0.1956 -1.371 1.2495 -0.3233 -0.4339 1.1458 -1.2368 0.3409 -1.4303 0.1358 -0.2543 1.3049 -0.4005 1.1256 0.2922 -1.2656 -1.5295 -0.0711 1.3096 -0.2564 -0.3042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0149C3C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.2946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18272936030094242411 11638347 137 17530962458227542626 12091667 2 18334577928880901903 125118 31 18335140869358867093 13533116 47 16588014672519201954 14123256 10 14549017672041858239 14170010 4 18410292531734466757 14251764 18 18202284706632430857 14251764 46 17917992763302787998 15716309 27 18341892992082306127 17834076 25 16845290527541471527 20281389 69 18272649039235175249 21130983 4 18412547617667255025 21150785 3 15770057242036026081 21315763 28 18411419479855526413 220451 1 16486970679361162055 22224240 67 17894911837251924771 23035841 295 7853572405716096613 23521765 1 18341895173878135119 33684 2 18409449163313431630 42788 4 18411138021747585078 4463277 17 18411418402140631469 67123 10 18412263944353039127 8209 1 18259705584474662679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 323.48 26.27 1.29 0.77 35.73 0.25 -0.1 1.81 -1.37 -2.97 0.01 -0.63 0.13 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 579.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 354 224 191 10 69 20 33 373 396 216 96 477 193 72 340 47 459 163 409 130 338 288 382 454 81 399 8 164 206 126 48 267 19 169 387 23 192 397 79 75 120 444 135 104 3 463 117 103 326 134 195 77 208 16 35 159 197 405 132 39 320 445 355 404 234 437 471 221 156 253 68 5 308 431 95 378 261 381 455 13 184 313 66 315 487 282 40 110 18 138 31 201 28 244 335 265 490 371 389 46 412 152 339 83 306 36 367 26 150 88 447 344 73 9 435 460 270 264 84 212 109 304 141 495 42 189 92 215 87 342 314 413 287 481 218 470 312 112 432 494 223 414 278 182 298 124 51 433 161 4 91 468 375 67 309 14 277 370 55 102 58 360 177 305 420 225 229 30 94 60 482 131 63 199 207 488 172 254 155 220 246 469 346 175 486 188 303 350 285 358 136 25 364 205 194 294 329 93 230 70 496 349 484 15 247 407 386 62 37 114 271 281 498 475 422 76 283 430 318 296 419 376 82 380 11 472 439 295 328 113 324 333 250 210 204 154 361 448 118 272 137 231 64 165 410 497 442 142 90 327 492 41 427 334 185 178 158 71 417 89 245 436 6 293 332 45 139 7 115 398 441 190 411 457 38 319 21 123 129 241 458 368 393 239 143 162 479 202 252 357 462 171 341 395 61 232 289 311 146 183 249 379 453 297 50 228 17 217 24 274 345 85 198 121 119 449 219 268 284 286 248 59 209 474 153 483 49 148 384 187 466 116 372 485 147 160 99 424 273 429 493 423 337 322 426 226 98 476 213 310 145 57 473 301 464 108 291 257 168 12 27 101 200 263 456 32 480 106 451 302 280 56 400 203 151 434 111 97 377 238 440 450 100 385 259 275 78 34 415 256 362 323 211 43 22 356 331 233 465 425 365 29 421 122 180 336 53 235 290 133 325 374 196 478 166 128 214 446 317 279 44 65 406 260 127 363 105 181 292 359 443 52 176 491 242 2 80 144 170 438 157 107 174 307 186 222 179 401 299 255 74 418 227 266 394 348 173 125 237 402 351 366 140 353 240 428 489 347 316 167 243 467 86 383 251 300 276 452 352 392 369 343 269 54 408 258 391 416 461 330 390 321 388 149 403 262 236 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.23 14 0.29 16 0.66 2 -0.65 3 -0.57 41 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 16 anion 16 1 0 1 0 0 0 0 1 1