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225 18342457050306023214 10581848 31 18059576936021192973 11828532 37 18339914931761733886 12107698 1 17458623458475744648 12128747 34 18334023774488253505 12156800 1 11665286457086135448 12422481 6 18058753350061052793 12788726 201 16916790733682934788 1361 2 17775278353125271188 14020679 6 17203605961487023011 14114211 68 17845922035534762234 14955137 171 18186800266808046421 15264996 19 17973707362804218184 15297060 5 18059280020784297178 15324884 4 18122888851695258042 15439362 3 17700394906867168236 15840311 113 18187364325143079049 15968369 153 17908139876788427107 16728300 4 13986332851441797620 17492 54 17275095116328875196 19309040 13 17461451226368450756 19315092 285 14835300907495225008 20642791 35 18410296912521532776 21033648 29 18338802204492714410 24771293 8 18270690761612842605 2818148 4 17902225951581560914 3411729 13 18337119990251479625 394071 54 18410862057620298721 4093350 32 17675925382774471980 513532 50 18407760335355272310 5265222 85 17118020843886303124 77296 10 17896040949572466415 86090 222 18341335522158761418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 790.02 17.13 3.78 2.43 25.42 0.18 0.29 0.54 -1.62 -2.06 0.5 -4.04 -0.85 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1707.635 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 439.3 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 34 55 24 49 63 54 36 29 57 62 50 40 43 59 23 51 15 41 14 26 64 46 33 61 56 21 4 39 38 44 16 32 53 10 60 22 65 7 27 35 17 9 45 58 2 47 12 42 20 37 25 11 31 19 28 18 48 13 8 30 52 5 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.18 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 15 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 21 0.2 23 0.12 24 0.57 25 0.16 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.18 36 -0.15 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 51 0.4 52 0.15 53 0.4 54 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 8 -0.68 9 -0.68 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 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 21 27 28 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 22 23 25 rings 6 26 31 32 33 34 37 rings 6 29 35 36 40 41 42 rings 42 2 2 0 0 0 0 0 1 1