101364 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 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 11 8 12 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 25 10 26 27 28 29 30 13 31 32 14 33 34 35 36 37 38 39 40 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 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 3.1564 2.1147 -1.7731 -0.4748 -3.0336 0.7505 -4.3669 2.0695 -5.5873 -6.8828 3.4077 3.0322 4.5675 3.0201 -1.7721 -1.8153 -0.4624 -0.4441 -3.0001 -3.0083 0.7425 0.6699 -4.3954 -4.4144 2.1012 -5.5695 -5.5548 -7.7434 -6.9591 -6.9441 2.532 3.6601 4.0394 2.7389 4.3386 5.4625 4.7941 3.2987 2.0155 3.7157 -0.8163 1.2988 -0.5577 0.1175 0.2048 -0.6732 -0.4651 -0.0373 0.3677 -0.3447 -1.9854 2.1217 -2.7395 3.5087 -0.6666 -1.5707 0.1992 1.1368 0.3688 1.1996 -0.7274 -1.7048 -0.6614 -1.4407 -0.0047 0.5665 1.3372 0.2671 -1.3049 -0.5307 -2.6397 -1.7022 1.696 2.1813 -3.0234 -2.1096 -3.6434 3.4692 3.9418 4.1705 -0.3028 -0.3098 -0.2281 0.2194 0.1919 -0.2506 -0.1543 0.2084 0.2382 -0.1193 0.4655 0.3985 -0.1493 -0.2077 -1.3196 0.1907 1.3128 -0.1828 1.2766 -0.2709 -1.3472 0.1067 -1.2333 0.3452 1.3058 1.3159 -0.2719 0.1692 0.4007 -1.1963 0.4841 1.4934 0.3325 1.4525 -1.1818 -0.1834 0.4231 -1.266 -0.1592 0.3159 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00018BF400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.0004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.423 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17917435354479365555 12616971 3 18060695088043611023 13081056 2 18333166163971235477 13167372 99 18272656693526494297 13167823 11 18412259554379998127 13533116 47 18409731763998504035 13955234 65 18411136974081455504 14170010 4 18411697699605820448 14178000 15 18341332206623778808 15342168 16 18118122700094434861 17834072 33 18343300401441492855 17844677 252 18410580561585378745 18186145 218 17749383772011894435 20369508 70 18261670385667443434 20645477 70 18410855451675793079 23081809 10 17918274273504010443 23402539 116 17988073401738543359 23532345 1 18337111288273321280 23532345 12 18130510712661984721 23557571 272 13686306763638068635 23559900 14 18409165527983917723 5104073 3 18408889568467804715 522135 26 18409168809322912415 6025842 7 18411983593639687590 7364860 26 18411699911587746312 77188 2 18266458707836246116 90127 26 18040999527723626321 9971528 1 17968096443297605277 9999458 23 18335138682866968702 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 13.71 2.93 0.67 24.63 1.93 -0.02 -3.2 -0.03 -7.65 0.11 -0.06 0 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 493.5 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 179.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 68 333 151 52 73 146 497 20 377 215 271 430 31 499 106 462 440 292 189 404 175 60 203 397 459 69 225 79 309 48 167 332 178 33 95 121 43 336 6 437 7 62 127 3 375 479 119 92 238 139 91 478 196 486 84 29 324 177 457 65 356 158 180 66 64 352 14 331 4 470 80 9 51 53 113 37 143 45 77 26 153 8 431 182 394 314 2 395 425 212 294 19 475 390 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.56 11 0.28 12 0.28 2 -0.56 8 0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 3 3 4 6 hydrophobe 3 5 7 9 hydrophobe 14 0 0 0 0 0 0 0 1 1