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53 54 55 56 57 58 59 60 61 62 63 -3.8263 2.4432 2.1501 -4.3105 6.1701 2.4056 -2.3761 4.7867 4.6504 6.0695 6.9499 3.7525 6.677 8.1301 1.6821 0.3452 -1.6905 -0.3841 -0.207 -2.2308 -1.4856 -1.5461 -3.7542 -4.6195 -4.7855 -0.848 -5.3716 -5.6982 0.4973 -1.5537 -6.2722 -6.4371 1.1465 -0.9047 0.4453 4.664 4.0013 4.2322 6.3413 6.1649 7.1113 7.9202 3.8524 3.8704 6.5706 6.1006 2.0176 8.436 8.2908 8.8003 0.0372 0.3428 -2.1636 -0.8601 -1.8921 -5.2653 -5.8397 1.0546 -2.6091 -6.8496 -7.1405 -1.4512 0.9509 0.1985 -3.9697 3.0515 -1.4869 0.9893 1.1339 -0.6072 0.8297 -0.6886 -1.2027 0.0358 1.4083 2.3482 2.4468 1.9839 1.5555 0.2927 0.712 1.9865 0.7255 1.5689 -1.5829 -0.6133 0.521 0.9237 -2.5223 1.1292 1.9422 -2.8131 -3.0905 2.1478 2.5525 -3.6849 -3.9622 -4.2594 1.2753 -0.9572 -1.1505 -1.8895 -1.7454 0.3931 -0.1989 0.9737 2.4928 2.7096 3.0258 0.2378 3.4985 2.0314 1.9392 0.4453 2.6365 -2.2005 -1.0645 1.9049 0.8172 2.278 -2.3709 -2.8856 2.6199 3.3439 -4.4121 -4.9383 1.94 -0.0572 0.6721 -1.7518 -0.5642 -0.6061 -0.7874 -0.0952 0.0376 0.2537 0.2289 -1.0526 -0.4158 -0.8319 0.2382 0.6183 0.1025 -0.2225 1.8159 1.3298 2.1735 -1.5019 -1.0805 -0.6897 0.6371 -0.5614 -1.7048 0.9396 -0.7539 0.4925 -1.3963 -0.0745 0.1203 1.3666 1.1807 0.9026 0.8784 -0.8651 -0.5566 1.1996 1.2544 -0.2199 -2.0539 -1.1476 0.6149 -1.0554 -0.8808 -0.8604 -1.8328 -0.131 -1.1856 2.4911 -2.1656 -2.1797 3.1255 -2.7409 1.9645 -1.575 0.6471 -2.1856 0.1678 2.1904 1.8609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004D854200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18342457024816366245 10906281 52 18130522893706395596 11007060 377 18268989963053159256 11135609 187 18411978070512341304 11227688 84 17695323152477311463 11578080 2 17751387022637625713 12597179 24 18040721338259617403 12660671 118 18053945048485344910 12788726 201 17989214737415405096 13947920 75 16845567591734371341 14117953 113 18337391535833267342 14394314 77 18413389826262991440 14856354 85 15791733035625261937 15183329 4 18341889688546074029 15351339 4 18341039787558818771 15420108 30 17197719012517406977 15439362 3 18190175690502291045 15927050 60 18411134749447521671 16112460 7 18413674608775515456 16628084 112 18266176137099634048 20511986 3 17988912341062099692 22440779 20 17102304875064096986 22899556 105 17914311706206873479 23559900 14 17560230448489598152 3298306 158 18410011018392772107 3383291 50 18059294399934352094 4015057 19 17059776753065435433 4058900 60 18262239919752559849 4073 2 18195807603971895440 504579 68 18341625832633000844 5265222 85 18337109063760141924 563151 97 18268158560469806313 6036956 94 18410865338864906680 6371380 46 18341325673852122472 6669772 16 17895196541880531755 7226269 152 18059861674719016457 9961470 85 18410575072707404266 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 690.18 17.04 4.83 1.64 20.96 5.99 -0.31 -16.52 5 1.48 -0.89 -2.14 -0.2 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1490.83 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 188 347 10 216 236 226 258 279 54 211 476 86 113 314 254 200 89 519 37 41 136 284 545 42 386 315 281 155 6 121 546 195 233 286 14 466 149 130 541 271 419 524 468 440 112 289 78 243 429 343 385 169 185 479 431 35 207 369 338 274 25 177 448 15 421 213 513 34 548 137 393 83 529 526 173 182 140 564 63 70 523 30 278 267 4 43 263 379 269 40 47 62 23 123 235 420 32 237 31 277 358 556 102 69 241 309 302 397 244 376 28 16 189 26 388 414 573 516 20 50 203 67 192 341 7 399 234 46 2 364 58 488 368 221 3 11 68 501 319 437 133 17 48 128 504 56 5 561 371 224 33 515 27 49 392 53 175 94 45 60 24 174 19 197 430 57 71 153 262 295 95 108 126 270 90 93 238 165 21 51 44 186 212 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.2 11 0.27 12 0.3 13 0.27 15 0.54 16 0.09 17 0.12 18 -0.15 19 -0.15 2 -0.19 20 0.1 21 -0.15 22 0.44 23 0.54 24 0.09 25 0.1 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 4 -0.57 47 0.37 5 -0.81 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.48 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 8 9 10 11 rings 6 16 17 18 19 20 21 rings 6 24 25 27 28 31 32 rings 6 26 29 30 33 34 35 rings 7 1 7 17 20 23 24 25 rings 35 1 0 1 0 0 0 0 1 2