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PubChem ncbi.nlm.nih.gov 2019.06.18 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11383826069746309350 10165383 225 17094959952601476675 10670039 82 17604143740865607469 10673678 19 17242755297138970188 10693767 8 18341607088562407182 10816530 90 18041841843857003796 11115154 58 18273219668870015513 11720765 8 18340488971009912144 12107698 1 18201720652508690337 12166972 35 17632574972486696833 12516196 113 18342739615660984682 12788726 201 18337110047776716490 13540713 4 18045788046369129603 13631057 29 18340492150033842448 13726171 33 15286185174249100797 14068700 675 17418094308434367969 14170010 4 18341891930571282328 14294032 229 17058951948595314953 14347329 18 17096350771050872677 14681490 219 18408885100994960233 14931854 50 18114457877715252661 15183329 4 18409167684426661299 15198563 99 18189344481002329380 15419008 42 12318640700542884969 15419008 47 18040712568116085165 15439362 3 18125156288915259416 15475509 35 14332583155153787836 15629462 23 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Scientific Software 2019.06.18 564.9 19.93 2.83 1.5 20.31 3.49 -0.13 -11.73 10.31 -3.15 -0.54 0.97 0.02 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1242.394 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 307.3 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 29 11 3 21 26 27 32 24 31 16 20 22 8 15 28 25 17 33 13 30 10 5 19 18 14 7 2 23 12 6 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.08 11 0.37 12 0.37 13 0.41 14 0.09 15 -0.15 16 0.31 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 0.33 25 0.36 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.84 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.49 6 -0.34 7 -0.34 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 3 3 4 13 cation 5 1 6 7 23 24 rings 5 3 9 10 11 12 rings 6 16 17 19 20 21 22 rings 6 4 13 14 15 16 17 rings 6 8 25 26 27 28 29 rings 29 0 0 0 0 0 0 0 1 4