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-1.5514 0.4171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012C7BB800000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.7815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18269278949996151216 10974685 15 17475506653036315256 11049842 53 18339906139762972570 11285246 1 17346885558890559673 11578080 2 18341063917660728075 13383665 225 18337120025491854685 13726171 33 18262813967649279580 14114211 68 18342177718560672521 15163728 17 18410014321370341775 15297060 5 18341338842153533665 15721738 15 18131077013191355252 19304144 158 17409366617732209520 19309040 13 17459486596683965308 19315092 285 11815903336262623204 22393880 68 17767412640735539528 24771750 20 18270407088240760631 27425 322 17822011991093867371 3298306 158 18273494584930569494 4058900 60 18412271609783213003 4394409 98 18343300375413232954 44249763 50 17981324809541882376 44802255 64 18122359118554296878 508706 21 17698449059196194254 5265222 85 18340492291267097061 57591035 28 17544486254028669996 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 814.95 16.84 7.37 2.65 6.64 8.14 0.06 -26.35 -2.88 0.53 -4 -3.46 -0.34 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1731.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 453.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 8 50 527 275 11 80 521 528 316 539 506 472 219 406 447 37 482 414 496 64 217 404 405 264 237 58 441 105 16 390 516 454 519 159 251 30 517 195 41 165 181 507 518 70 274 241 313 114 148 68 49 443 363 538 433 74 233 151 63 164 382 409 126 71 400 332 387 467 505 88 394 201 350 550 97 320 249 104 84 337 466 299 349 26 62 172 360 290 76 442 396 273 9 534 378 293 96 459 362 342 331 208 59 366 199 113 286 301 504 551 247 357 13 48 509 469 128 261 188 99 146 4 479 36 129 168 78 187 157 339 283 175 213 194 204 429 51 295 134 183 302 267 279 203 14 524 272 45 118 18 17 449 361 83 492 109 111 485 3 200 215 32 170 92 67 421 452 403 189 235 239 184 483 119 1 20 52 297 135 93 94 292 542 212 47 423 66 190 39 5 300 29 227 371 546 410 138 444 304 280 160 281 106 156 226 207 60 10 158 268 38 131 31 216 87 25 53 549 368 81 6 224 85 43 535 248 330 287 206 209 288 2 205 112 494 356 284 143 23 393 334 515 322 308 198 470 377 245 500 7 46 434 243 253 115 79 486 34 82 376 557 306 55 259 329 22 510 44 28 152 120 163 15 69 240 57 12 229 548 132 27 56 285 463 425 186 77 380 19 269 107 263 511 238 383 154 24 325 166 65 147 130 230 465 98 214 178 365 176 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 51 1 -0.18 12 0.42 13 0.27 14 0.27 16 0.3 17 0.27 18 -0.14 2 -0.18 20 0.28 21 0.3 22 -0.14 23 -0.15 24 -0.15 25 0.54 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 0.09 32 0.18 33 -0.15 34 0.06 35 -0.15 36 0.18 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.57 6 -0.81 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 18 23 24 29 30 35 rings 6 22 27 28 32 33 36 rings 6 31 37 38 39 40 41 rings 6 6 9 10 11 13 14 rings 6 8 12 15 16 19 21 rings 41 1 0 1 0 0 0 0 1 2