45105751 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 7 -1 11 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 31 31 32 32 33 33 35 36 36 37 38 38 39 39 40 40 41 12 68 17 69 30 73 32 34 34 35 11 11 10 29 35 74 37 13 14 21 15 22 42 18 19 26 16 20 43 17 25 29 23 27 24 31 44 20 45 46 47 48 24 49 50 23 51 52 53 54 55 56 28 57 58 59 60 61 30 62 63 30 64 65 66 67 32 33 70 71 34 72 36 37 38 39 40 75 41 76 41 77 78 1 1 1 1 1 1 1 1 2 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 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 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 12 1 13 14 21 3 1 13 12 15 22 42 1 1 14 12 18 19 26 3 1 15 13 16 20 43 1 1 16 15 17 25 29 3 1 17 2 16 23 27 3 1 18 14 24 31 44 3 1 30 3 27 28 67 1 1 9 -1 10 29 66 16 2 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2.8058 -1.0706 2.0973 4.7907 5.7 -3.7585 -3.4706 -4.569 -2.0221 -3.1173 -4.4152 2.7054 1.5048 2.6111 1.1682 -0.0576 0.151 4.0581 2.2525 1.0154 4.0771 1.6959 0.5034 4.9595 -0.3 1.5943 1.2302 0.7926 -1.3184 0.9829 4.4631 4.2878 5.005 5.2177 -3.9418 -5.1373 -5.3449 -6.0638 -6.4791 -7.198 -7.4057 0.6296 2.0402 4.1864 3.0843 2.0802 0.1432 0.8637 4.0092 4.5371 2.6089 1.8278 0.711 -0.3628 5.4096 5.791 -0.4095 -1.2535 1.4726 0.6054 1.905 1.2772 2.2299 1.739 0.5349 -1.5848 0.0981 1.9331 -0.9041 3.242 4.8759 5.248 2.2023 -3.2966 -5.9196 -6.6548 -7.9201 -8.2889 0.1409 4.5879 5.6015 -4.7902 -4.2178 -0.5519 -3.5384 -3.5434 1.0593 0.5155 -3.1433 0.3794 1.3296 -0.9746 1.5147 2.476 3.8305 -1.5199 -0.7382 0.1388 0.9358 2.6836 3.6062 -0.2848 2.7556 -1.9508 4.7059 3.6018 1.7914 4.9226 -2.644 -4.0562 -2.5469 -3.9158 -0.2873 -0.8346 -2.2083 0.0615 -2.686 -0.4162 -1.7899 0.8655 1.9897 -1.8718 -0.2595 -1.6959 -0.3961 0.255 1.5486 1.5503 3.1752 2.5314 4.5719 3.2141 -0.1541 -0.3387 1.8346 3.2895 -2.8477 -1.493 -2.2803 5.6912 4.2737 3.0493 3.8055 1.9038 5.5535 -0.1385 5.4257 -4.3301 -4.3151 -1.6723 6.4438 0.7159 1.135 -3.754 0.2815 -2.1617 -3.1001 -0.4573 2.3027 0.5226 2.5576 1.9853 -0.2045 1.6962 0.6155 0.0337 0.5184 -1.6862 -1.4342 -0.928 0.0723 0.3119 -0.4455 -1.1039 0.5599 0.7523 -1.2562 -2.1379 -1.9261 -0.9572 1.8236 -1.5524 0.2359 2.4668 -0.1822 1.7298 -0.2038 -0.599 1.0073 1.4798 0.7997 0.1072 -0.0164 -0.4259 -0.6729 -1.0826 -1.2061 -1.9114 0.5373 -2.1385 1.0912 1.0671 0.364 1.8297 -0.3518 -2.0384 -1.7857 -3.2159 -2.4067 -2.4731 0.0308 -1.6706 2.406 1.9484 -0.9367 -1.6545 -2.5498 -0.2474 0.111 2.5074 3.5137 -1.247 1.8756 -3.4241 -0.9219 -0.7551 -1.4843 1.5844 1.8283 -0.9456 -0.3339 -0.7771 -1.4967 -1.7172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02B0425700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.3582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18341611568149869871 10622 236 17969791774126602134 10842051 180 18335996345957016708 11093857 51 17610075824555508301 11135609 149 18266998688078151157 11136131 41 17979903140489787650 11204353 107 17979081801125449022 11456790 92 18337681832910421195 11607047 403 18337661015092882002 11720765 8 18409444821391593721 12106331 60 18128532661886155566 12342043 65 16557077636618562206 12977781 61 18266714962080069369 131258 38 18262506121736746302 13636023 20 17603855681260666524 14068700 675 18116709617394380770 14856354 85 17478335228540290812 15200665 1 17545047004706029976 15320291 9 18050288364690153283 15392192 104 9295283985554611215 15968369 26 17827349192470940227 18393751 57 10952044564280334589 19246450 95 17619892294965878424 19315092 285 18130788941039026378 21458453 9 14045731660302804479 22889206 1 18197770218819918322 23559900 14 18336262466256436053 32027 91 18411409632065306863 3504750 166 17905042547894805170 463206 1 18335431136112423411 513532 50 18118111696583433641 6058803 2 17901976066443286156 6679774 75 17978492463673696584 6695519 79 17189552291723793625 6697151 62 18130207321206180029 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 781.86 14.98 7.93 2.23 24.56 4.41 -0.21 -24.44 0.99 -7.34 -4.16 -2 1.04 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1707.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 419.9 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2012.02.08 1 37 321 424 392 9 325 24 246 306 193 409 379 398 136 332 450 298 352 119 288 230 390 410 158 350 400 238 369 415 18 184 192 46 221 464 303 48 25 123 326 283 431 349 137 386 305 292 251 267 261 171 396 135 359 100 252 90 92 324 391 347 236 458 154 103 65 459 338 140 131 429 351 168 456 212 191 86 317 280 300 96 218 417 405 462 128 213 384 52 244 162 93 2 329 115 146 170 372 36 311 312 30 399 340 339 287 451 11 12 270 367 211 403 233 387 365 114 445 202 468 266 331 50 81 143 121 240 141 5 214 296 122 376 169 60 87 173 435 224 356 295 89 210 99 26 57 301 227 208 222 132 215 94 416 142 406 49 177 394 225 35 413 200 54 209 234 432 245 447 91 440 426 55 315 102 275 242 442 449 95 231 368 354 51 201 72 204 153 239 466 342 268 159 125 98 20 76 117 83 82 444 397 66 381 229 360 174 463 120 217 341 6 61 323 130 358 27 297 205 138 78 180 110 3 382 232 272 80 294 17 4 71 452 40 31 276 43 226 343 467 313 45 59 111 152 63 314 293 166 160 118 269 465 443 289 175 32 88 116 425 199 249 139 253 107 15 79 129 344 133 353 165 109 75 378 419 308 428 260 10 448 23 176 235 134 187 67 439 264 346 388 299 195 258 273 220 164 243 64 285 362 250 147 262 77 304 145 427 16 44 203 223 150 181 194 206 198 284 254 290 149 389 126 281 190 197 74 29 7 41 38 248 241 247 112 407 188 412 53 56 185 271 438 274 178 446 73 8 373 13 127 58 420 68 144 395 14 309 108 157 361 401 84 255 179 163 265 375 286 101 436 302 291 307 28 172 161 34 277 370 216 21 19 186 182 259 383 113 237 385 155 418 104 183 357 374 282 461 319 460 441 337 411 279 322 85 70 42 336 257 39 318 422 124 469 393 455 167 263 22 151 105 97 106 47 408 380 148 278 328 348 189 316 33 207 454 421 345 62 219 327 402 430 434 364 320 453 433 366 156 423 333 404 457 371 335 196 414 69 377 228 310 256 334 330 363 437 355 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.68 10 -0.37 11 0.91 12 0.28 16 0.06 17 0.28 18 0.14 2 -0.68 29 0.33 3 -0.68 30 0.28 31 -0.28 32 0.42 33 -0.14 34 0.71 35 0.54 36 0.09 37 0.13 38 -0.15 39 -0.15 4 -0.43 40 -0.15 41 -0.15 5 -0.57 6 -0.57 66 0.06 68 0.4 69 0.4 7 -0.52 72 0.15 73 0.4 74 0.37 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.52 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 acceptor 5 12 14 18 21 24 rings 5 4 31 32 33 34 rings 6 12 13 14 15 19 20 rings 6 13 15 16 17 22 23 rings 6 16 17 25 27 28 30 rings 6 36 37 38 39 40 41 rings 41 8 3 5 1 1 0 0 1 2