814607 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 16 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 13 13 14 14 14 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 11 14 12 15 8 10 11 9 15 16 9 11 12 15 27 9 12 13 24 25 17 18 19 20 26 28 29 30 21 31 22 32 33 34 35 36 37 38 23 39 23 40 41 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 -1.431 1.1308 4.8693 -0.06 3.0911 1.0462 2.9876 1.1484 1.8066 -1.1131 -0.0744 1.6959 -2.0535 -1.3012 3.7339 3.758 -3.1656 -1.797 -2.4115 -1.3645 -4.0376 -2.6691 -3.7894 -0.6628 -1.6491 -0.3392 3.4484 3.158 3.8522 4.7546 -3.4028 -0.9651 -3.4052 -2.3275 -2.3534 -2.285 -0.5141 -1.3576 -4.9146 -2.482 -4.4707 -2.3662 2.7709 0.8651 -0.0167 -0.5717 -1.7866 1.779 0.4488 -0.655 0.7796 -1.3676 1.7663 1.311 -3.6576 0.6885 -1.766 0.5635 2.5417 -4.6832 -3.0251 1.0559 3.0342 2.2913 1.5934 0.1787 -4.1693 2.6844 -2.1979 -2.488 -1.5348 -0.3809 3.165 -4.2341 -5.4828 -5.1519 -2.4467 -2.3752 -3.8083 0.4818 4.0009 2.6767 1.1516 0.991 -0.9413 0.9937 -0.4453 0.2041 0.0227 0.5641 0.0851 1.5847 0.756 0.5695 0.537 -0.1179 -0.4908 -0.9438 0.1736 -0.0519 0.0767 -1.5029 -0.7974 -1.0228 -1.3955 2.1629 2.3278 0.0005 -0.0098 -1.7506 -0.1269 -1.3286 0.6484 0.2402 -0.0338 -0.6678 1.0655 -1.6447 -1.7245 -2.2704 -1.0813 -1.4815 -2.1483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C6E0F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.9605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17386846106500996765 11045515 52 17832989721128306527 11578080 2 16915370246005484955 12730499 353 18044381526622307313 12788726 201 18116145756528325227 13149001 5 18202278130262138256 13583140 156 17023199210066602544 13690498 29 18122937414748075310 13965767 371 12685927005886685829 15210252 30 17611719573475366887 17357779 13 17766266957782362135 17492 54 18262502785190066407 1813 80 17547879776055885191 20600515 1 16740836059477084082 20775438 99 17768210804203661663 21304303 282 17831813071813456847 21344244 181 18130796598966332239 21524375 3 18187927209933006099 21641784 216 17757005762556433756 22182313 1 17915456323469641912 22393880 68 18193547870562018509 23114952 82 17396135738588698269 238 59 18120354494245457989 26353 1 17693083480885683383 2748010 2 18052255394938006736 3060560 45 18192701255113889997 3380486 145 18049459324342568337 57262259 84 18194970874878975911 58779409 54 18340205297267265568 7164475 11 18120096332266788398 7237137 82 18122648281828481076 81228 2 17976260462988514107 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 445.52 6.88 5.03 1.29 4.05 5.55 0.04 -3.83 3.32 -4.22 0.68 -0.42 0 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 945.318 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 252.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 6 26 15 16 2 36 30 32 14 13 19 24 22 31 34 27 23 33 8 35 12 21 18 29 7 5 28 17 20 11 9 10 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.29 10 0.4 11 0.24 12 0.71 13 -0.14 14 0.23 15 0.69 16 0.3 17 -0.15 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 27 0.37 3 -0.57 31 0.15 32 0.15 39 0.15 4 0.05 40 0.15 41 0.15 5 -0.42 6 -0.57 7 -0.49 8 -0.24 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 7 donor 3 14 19 20 hydrophobe 3 4 6 11 cation 5 4 6 8 9 11 rings 6 13 17 18 21 22 23 rings 6 5 7 8 9 12 15 rings 23 0 0 0 0 0 0 0 1 3