60193559 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 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 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 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 18 18 19 20 20 20 21 21 22 23 23 23 24 24 25 25 25 26 27 27 28 28 29 29 30 30 31 32 32 32 33 33 33 34 34 34 15 51 17 19 26 34 10 12 16 13 14 19 17 23 50 28 32 33 10 11 13 35 14 36 12 15 37 17 38 39 40 18 41 42 20 43 44 22 45 21 46 47 48 22 24 49 25 52 53 26 27 28 54 55 29 30 56 57 58 31 59 31 60 61 62 66 67 63 64 65 68 69 70 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 11 13 35 1 1 10 5 9 14 36 1 1 11 9 15 12 37 2 1 12 5 17 11 38 2 1 2 5 10 1 2 3 4 5 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2012.11.26 10 15 18260547818322874068 10670039 82 15339123420325878657 11410812 94 14692304919957912816 11578080 2 17703803556517188830 12390115 104 18131064982924694582 12422481 6 18187356619512502540 13782708 43 13117992310639518348 14068700 675 11602819086242278310 14347332 77 10737276922801933670 14394314 77 18335698403522454964 14840074 17 18343581845794828880 14931854 50 16056596526265076833 14955137 171 18041284253853306910 15183329 4 14045747023748819000 15338160 23 18190178078040014162 15684973 49 18198901611900860310 15840311 113 18411138013716820052 15961568 22 16128370437860991825 17980427 23 18336537296016686647 1979834 28 18188777141032609247 19958102 18 11455891386335765592 21033648 29 18265337201702260925 21521239 73 11384113064177975780 23536364 44 10663828463682367690 23559900 14 17097805395128124935 2838139 119 16343692223385672458 38570 142 17131834261340413002 397830 11 17385722500053364048 4098825 35 11815907759915277985 4112364 45 18336270132024726797 4258327 124 18342733053088282181 437795 70 15626230130423155936 463206 1 13551772715955682281 50009960 94 15720251654589144403 5718773 13 7853576820515390992 57527293 21 18189318126681852562 59682541 52 14548741699145406268 9689198 14 18408889555625217032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 18.9 3.54 2.27 8.65 2.64 -0.67 -21.15 -8.72 3.25 0.38 -0.19 -0.36 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1393.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 72 89 11 71 40 98 96 91 79 45 78 87 35 66 75 30 97 63 59 62 56 94 88 73 83 47 68 23 81 92 57 48 86 82 14 53 77 46 80 44 74 67 29 43 41 95 55 26 36 42 37 84 19 50 93 16 7 24 31 52 51 76 90 5 28 15 60 58 18 32 20 27 33 49 25 61 64 65 38 21 69 22 85 39 17 1 9 6 34 12 54 10 3 70 8 13 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.27 17 0.57 18 -0.15 19 0.62 2 -0.57 21 -0.01 22 -0.15 23 0.3 24 0.03 26 0.08 27 -0.15 28 0.27 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 0.27 34 0.28 4 -0.36 45 0.15 49 0.15 5 -0.81 50 0.37 51 0.4 56 0.15 59 0.15 6 -0.47 60 0.15 61 0.15 7 -0.73 8 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 24 26 27 29 30 31 rings 6 6 14 18 19 21 22 rings 34 4 4 0 0 0 0 0 1 2