3055168 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 16 8 8 8 8 7 7 7 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 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 25 26 28 28 28 10 27 15 20 25 28 16 27 11 12 21 12 14 16 27 43 10 13 29 30 16 31 14 17 15 18 19 22 32 33 25 34 23 35 24 36 23 24 37 38 39 26 40 41 42 26 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 10 1 9 16 31 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 42 43 44 45 46 47 5.9843 -0.6357 -8.4233 7.288 8.4778 -3.7012 -3.2946 8.0793 4.9027 5.7137 -4.8951 -2.7768 3.4389 -4.6152 -1.373 7.0911 -6.1573 2.8577 2.651 0.7072 -3.4661 -5.6437 1.4883 1.2815 -7.169 -6.919 7.7285 -8.6198 5.251 5.0682 5.229 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ncbi.nlm.nih.gov 2012.11.26 45.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260264144760472067 10066227 112 18272083911791376440 10299344 5 16845573106261304876 10369192 42 18410290290457637311 106641 1 18040999557703598491 10666366 153 10519993668831348992 10883706 142 17749385971546580362 11211813 74 17060050489449763808 11315181 36 18060702801799534715 11638347 137 16298378047182145224 12236239 1 16588303843945547815 13668630 136 10159699105761525028 14117953 113 13326854418597226337 14251757 52 18411131442627905496 14251764 18 16153429445686294195 14251764 46 16200432459814756038 14933364 13 18407758136252603028 15183329 4 15051735304894084972 15510794 2 18411422821778510810 15690457 1 12468635041025994800 15716309 27 12251903698198782824 18335252 98 18186524289358112011 18608769 82 18334580166163789747 19377110 9 15574704768876755564 2026 5 8790895094121595688 21033648 29 18340193211545786648 21095123 145 16845290584336266079 21130935 74 17676764250254690235 21792961 116 18201158750437423578 22224240 67 15285359518046476312 23576562 1 17773299330636819325 28498 318 10087642598128672768 29717793 49 13686291400645337480 3004659 81 13183015220176003638 34797466 226 18342177761361970228 4073 2 18259987097763746674 4325135 7 17312824874768146358 5104073 3 13624353608640214548 5758199 1 16877943828168485402 59682541 35 18114186350093744259 59755656 215 12535632669525636012 59755656 520 17132108044737871407 9689198 14 18409448076939634156 9953998 17 18334581248737745131 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.66 29.44 1.69 1.22 5.36 0.31 0.07 8.3 3.5 0.45 -0.02 -0.05 0 3.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1171.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 477 64 352 203 401 354 369 321 264 385 120 132 262 122 217 130 311 320 348 61 448 328 285 192 2 280 199 433 173 393 258 436 99 275 279 163 473 109 3 220 485 380 206 260 134 58 154 159 387 406 438 229 1 259 142 351 453 239 341 368 70 35 193 469 284 274 228 97 244 39 427 218 271 273 282 314 381 177 297 299 184 82 452 198 270 256 343 315 37 468 365 183 296 362 462 451 396 191 30 108 202 107 200 310 281 129 213 131 444 304 104 334 437 113 386 106 57 78 257 432 197 313 91 216 440 295 67 53 424 349 59 345 367 215 398 14 456 36 93 268 481 450 115 316 189 472 430 205 484 10 235 446 68 417 288 319 267 196 326 80 16 330 144 455 83 50 317 486 422 426 382 249 65 148 116 428 164 254 165 441 34 405 119 464 458 153 62 301 442 79 241 181 56 389 8 166 363 230 17 434 179 28 376 460 38 289 278 54 208 168 445 81 388 46 226 333 290 161 395 29 162 214 74 463 137 121 127 47 251 247 482 155 471 287 174 439 224 51 461 331 488 6 465 185 23 250 90 342 169 478 474 293 252 346 140 325 95 147 88 443 286 21 399 194 175 261 265 32 156 418 371 157 49 242 263 359 410 41 43 103 373 487 94 404 55 248 114 402 454 27 225 126 340 149 125 457 236 188 89 291 431 219 350 100 19 479 24 312 358 146 9 26 318 52 353 138 84 42 195 222 375 339 238 272 419 415 25 112 475 392 15 298 407 209 186 357 294 66 459 361 45 180 151 96 73 409 413 355 366 227 306 383 292 48 105 408 277 283 253 171 338 332 139 246 170 347 378 211 40 60 374 212 323 276 204 33 63 77 390 470 13 447 421 12 135 324 377 11 160 182 167 158 117 483 308 101 335 420 18 400 391 403 309 370 336 266 327 76 152 145 329 176 344 85 307 111 269 223 429 233 128 231 394 364 71 207 372 337 92 411 210 322 466 86 237 234 425 245 4 305 110 178 87 5 72 190 300 423 69 124 98 44 480 379 303 360 416 243 143 302 150 118 476 255 136 397 412 31 123 133 20 240 201 221 435 232 141 172 22 356 414 384 187 467 75 102 449 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.37 10 0.29 11 -0.15 12 0.01 13 -0.14 14 0.23 15 0.46 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.26 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.77 28 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 5 -0.57 6 0.05 7 -0.57 8 -0.49 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 6 7 12 cation 5 1 8 10 16 27 rings 5 6 7 11 12 14 rings 6 11 14 17 22 25 26 rings 6 13 18 19 20 23 24 rings 28 1 0 1 0 0 0 0 1 3