22778087 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 16 16 9 8 8 8 8 8 7 7 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 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 19 19 19 20 20 20 22 22 22 23 23 24 24 25 26 26 27 28 28 28 13 14 18 25 16 19 17 28 16 17 21 13 18 32 18 21 35 12 14 15 13 16 17 29 30 31 22 33 34 21 23 24 36 37 38 25 39 26 40 27 27 41 42 43 44 45 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 41 42 43 44 45 2.5543 -0.0409 -6.6092 0.6333 5.1086 2.4631 6.3812 -2.1322 0.2408 -1.9199 3.8111 2.4253 1.6303 4.0227 4.8995 1.8795 5.2529 -0.5307 0.032 -4.106 -2.6595 -0.7859 -4.6752 -4.9241 -6.0625 -6.3116 -6.8807 6.3038 5.7129 4.5633 5.3095 -0.2607 0.7785 -0.6234 -2.4556 -1.5288 -0.1496 -1.3038 -4.0794 -4.4999 -6.9489 -7.9609 6.8526 6.9266 6.017 1.5138 2.5374 2.8087 -2.5141 2.7272 -3.329 0.8209 -0.9369 0.2278 1.0375 -0.7259 -1.048 0.0767 0.633 -1.7357 -2.3794 1.3528 1.2182 -3.8124 0.1747 0.0241 -3.9211 1.4449 -0.9513 1.5891 -0.8072 0.4631 3.511 -1.4616 -2.7178 -1.8454 -0.6246 -4.611 -3.9034 1.7519 -3.119 -3.8239 -4.8832 2.3519 -1.95 -1.684 0.5757 3.2555 3.3519 4.5649 0.1197 -1.5563 0.0058 0.4565 0.2894 -0.6586 0.2395 0.7656 -0.0435 -0.4792 0.0514 -0.0226 0.005 0.1327 0.0419 -0.1162 0.2216 -0.6387 0.3988 0.1817 0.1807 -0.8704 0.0916 0.2729 0.0925 0.2738 0.1836 0.3807 0.7204 0.385 -0.9671 0.1899 0.47 1.271 -0.9635 -0.9245 -1.7559 -0.9171 0.0542 0.339 0.3435 0.184 1.2918 -0.5044 0.4255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015B90E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339360877260653792 10411042 1 17763465016041047854 10493431 412 18338515343183863599 10595046 47 18343300354138784817 10835480 77 18337386055197223013 10906281 52 17822872934157366341 11578080 2 17344611876872226018 12107183 9 17478055952196724705 12236239 1 18131350795955115013 12516196 113 18408604768822844533 12596602 18 18060422400395966449 12788726 201 17131840828261325217 13402501 40 18333733502711216291 1361 2 18408324401561996281 14790565 3 18411140250988930300 15400415 2 18411136918579176521 16992610 120 18189067542201965196 1813 80 16878235164838637373 19427546 62 18410293640262855258 20511986 3 18130212788667535221 21033648 29 18270391806050620712 21197605 99 18338803415737522507 21521721 280 18341337763910150363 22224240 67 18411132580166504328 23559900 14 18410569617924683137 239999 70 18200316498439334774 335352 9 18411421701055687006 338550 245 18335707199556779311 34797466 226 17846789511279792461 350125 39 18336827494768235382 4073 2 18114466763638559115 4093350 32 17418375762495371934 4340502 62 18412544331990860964 5104073 3 18261398798079501531 5486654 2 18411705417430124620 6004065 56 18336542837221005245 621550 34 18261669277491826948 7399639 24 18187356584847030132 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.34 16.82 4.34 0.82 11.84 2.83 -0.2 -12.6 3.17 -3.24 -0.6 0.01 -0.12 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.985 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 46 67 83 54 11 39 30 28 50 33 55 52 81 53 14 43 80 79 18 34 89 41 78 44 87 51 13 35 72 19 42 64 38 88 16 24 57 29 84 36 20 70 48 3 47 68 76 17 59 73 49 71 9 21 65 60 69 10 56 62 32 75 27 31 66 77 61 86 6 23 82 15 37 12 85 22 40 45 74 7 63 4 58 8 25 26 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.09 21 0.54 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 0.28 3 -0.19 32 0.37 35 0.37 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 donor 1 2 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 6 20 23 24 25 26 27 rings 28 0 0 0 0 0 0 0 1 14