1569448 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 15 17 17 17 18 18 18 19 19 21 21 21 22 22 22 8 16 11 17 18 20 19 21 16 20 8 9 10 12 14 15 13 23 12 13 24 25 16 26 27 28 29 20 34 35 19 30 31 32 33 22 36 37 38 39 40 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2.9366 -0.3713 -3.616 -6.0183 4.5105 -2.7528 3.5991 2.6213 4.9749 3.2049 0.9198 1.2911 1.8751 5.2458 6.0492 4.2254 -1.3828 -4.8785 -5.8486 -2.6389 -6.9034 -7.0431 3.9169 0.5859 1.5924 6.2512 7.0215 6.1707 5.8111 -4.7515 -5.2563 -6.8139 -5.4447 -1.1004 -1.59 -7.8846 -6.5054 -7.7196 -7.4292 -6.0684 -1.8243 1.5605 0.5409 -0.8547 -3.4584 2.6323 0.5191 -0.4511 0.0818 1.8629 1.2179 -0.1217 2.2088 -1.2309 1.1007 -2.2663 0.6454 1.1305 0.0343 1.4167 -1.9179 -2.8265 2.6673 -0.9253 3.2579 -1.5897 0.6319 1.7549 1.7142 1.8356 1.659 0.4719 -0.5254 0.1244 -0.0578 -1.5135 -2.4875 -3.6585 -2.2703 -3.2302 -0.1598 -0.7624 0.3436 -0.0302 0.1261 -0.1139 0.0316 -0.1924 0.3047 -0.0186 -0.5043 -0.4588 -0.2846 0.3297 0.5498 0.0951 -0.3431 0.6707 1.0673 -0.0343 0.2933 -0.9095 0.1467 -0.6489 -0.3184 0.5284 0.7392 -0.3201 1.4252 1.4994 -0.2122 1.3444 1.9189 0.58 -1.1562 0.5661 1.1406 -0.6947 -1.7701 -1.203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017F2A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.0299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.482 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10571361 74 18270676597549913231 10939801 23 18057320797815323367 11724838 91 18335700581244076492 11963148 33 18335978680118809062 12596602 18 17917715677624119625 12623949 98 18270971133236685022 13533116 47 18410014368361904409 14211702 104 18410302436604427419 14251732 16 18343582962327602201 14341114 176 18341336600021829680 15728490 51 18270960258094303598 15778101 99 9439407935068403013 15880784 105 18341337708386779377 17492 89 18338797789155388458 17857418 61 18409731772778368603 17959699 21 9223226339085453701 1813 80 17240491256373273748 20028762 73 18413388730988542383 20281389 69 11887958722829519465 20621476 66 8142097468269397215 21130935 74 18343303634692303266 21197605 99 18341051899540991198 21267235 1 18340491042037697326 22224240 67 18410007780488831448 23522609 53 18048916001999968149 23559900 14 18334852806208331313 25222932 49 18408321064821410990 2838139 119 9583523105547476579 3014063 24 18410853291971784159 312425 54 18272099271026768881 3663271 9 18131356302008282569 439807 62 18342177821850526611 465052 167 18270966743853597398 5104073 3 18198621034593075432 54076057 127 17489590065833041646 59682541 35 18341604967391297928 636775 8 17979082579517239478 6431902 208 18408605894621110867 7495541 125 17846216696076675289 7970288 3 17903917756111117482 8863177 126 18337113354521914030 96874 4 18200023080103001535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 18.75 3.14 0.8 27.79 1.93 0.03 12.45 2.78 -0.04 -0.32 0.58 0.01 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.89 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 319 389 185 335 137 285 12 106 378 79 219 439 207 69 18 440 248 157 143 402 395 296 384 380 203 396 404 365 318 429 77 238 179 236 334 314 7 33 191 333 253 240 6 38 322 442 89 32 462 24 437 188 129 259 15 201 170 23 194 310 84 449 387 232 456 371 329 274 270 144 90 63 163 168 414 169 166 86 412 9 234 376 189 4 105 208 242 35 430 34 323 211 222 122 204 415 162 293 16 214 278 198 161 345 88 350 455 312 354 459 294 91 434 385 31 320 352 349 107 228 39 453 58 37 397 202 93 190 112 367 303 331 43 30 182 196 261 435 416 200 299 175 382 138 317 165 315 53 457 42 212 205 26 216 82 379 110 47 243 96 195 386 273 231 142 391 52 444 268 131 250 370 27 262 458 109 164 133 292 289 340 71 358 114 408 49 72 14 149 338 337 446 171 57 276 377 28 461 83 66 360 17 399 176 85 372 279 423 213 155 244 368 464 343 177 36 218 460 246 111 403 426 373 154 326 272 59 181 5 393 252 346 141 95 103 113 344 13 159 56 192 61 78 308 409 398 392 362 400 366 425 297 80 8 256 271 148 41 254 451 67 75 210 427 428 167 19 145 342 286 51 108 215 443 136 309 46 48 20 73 413 348 359 2 388 465 146 356 174 341 431 55 50 76 22 280 406 257 298 120 150 351 277 126 135 361 466 87 21 374 353 251 187 184 220 284 119 355 230 147 101 62 224 267 173 287 104 321 151 301 324 178 209 432 339 258 291 316 139 152 265 68 10 454 11 102 74 448 115 156 124 260 300 305 328 172 225 153 217 186 418 54 180 60 235 226 40 140 325 233 245 450 438 160 199 264 275 410 100 441 132 229 193 302 290 65 433 117 263 394 424 255 420 375 381 92 247 363 206 130 116 283 64 421 330 183 447 81 422 239 304 407 123 357 269 158 99 390 411 221 249 452 94 327 417 306 307 445 3 241 97 364 347 383 288 223 419 311 45 313 282 369 197 336 128 125 405 118 29 401 134 227 121 25 463 127 266 98 436 44 295 281 70 332 237 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.23 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.14 15 0.14 16 0.71 17 0.34 18 0.28 19 0.28 2 -0.36 20 0.66 21 0.28 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.43 4 -0.56 5 -0.57 6 -0.57 7 0.03 8 0.08 9 -0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 1 7 8 9 14 16 rings 6 7 8 10 11 12 13 rings 22 0 0 0 0 0 0 0 1 1