239 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 13 6 5 11 12 5 6 7 8 9 10 1 1 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.0404 -1.2993 2.7105 0.2904 1.4105 -1.0716 0.3637 0.3667 1.3351 1.327 2.8099 3.4465 -2.939 0.9037 -1.248 0.2249 0.6014 -0.4344 -0.0476 1.22 1.2475 -1.0905 -1.068 0.7921 -0.4788 0.5104 0.0084 -0.0005 0.0054 -0.0139 0.0026 -0.0021 -0.916 0.8686 -0.8721 0.8925 -0.8355 -0.036 0.0169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000EF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.5184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9295021158086085414 14390081 3 18273208712176087384 16714656 1 18335422331091414445 20096714 4 18335984185812272993 21040471 1 18338517417684624941 29004967 10 17274829073064254722 5460574 1 9223229645872667748 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 106.76 3.06 1.01 0.57 1.37 0.15 0 -0.3 -0.01 -0.42 0 0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 190.619 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 69.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 6 7 2 4 3 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 9 1 -0.65 11 0.36 12 0.36 13 0.5 2 -0.57 3 -0.99 4 0.06 5 0.27 6 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 6 anion 6 0 0 0 0 0 0 0 1 1