249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2 1 1 1 1 1 1 1 1 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 14 15 16 17 18 19 2.6112 -0.8454 0.4 -1.0885 -2.045 -0.6485 1.6162 0.5418 0.2355 -1.0928 -2.0626 -0.3141 -1.8497 -2.9297 -2.1749 -0.4232 0.1693 -1.5767 1.6129 0.2983 0.0241 -0.1898 -1.2052 0.2509 1.2405 -0.4189 0.7018 -1.0607 -2.0903 -1.0909 -1.2779 1.1327 0.4105 -0.6355 2.1039 1.051 1.4105 -1.3346 -0.0001 0 0.8481 -0.8637 0.9087 -0.8931 0 1.4686 1.4912 -0.2207 -1.3501 -1.6314 1.5261 0.2851 1.5366 -0.2599 -1.5939 -1.4476 -0.6138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000F900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.5377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18411982451009471191 20096714 4 17461709602493325244 21040471 1 17417532401973194259 24536 1 17130963478217104210 29004967 10 17676497154406038169 5943 1 14421275221331048973 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 133.21 2.74 1.1 1.07 1.44 0 0 0.14 0.4 -0.33 -0.4 -0.41 0.02 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 234.767 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.57 19 0.06 2 -1.01 3 0.56 4 0.5 5 0.5 6 0.5 7 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 2 cation 7 0 0 0 0 0 0 0 1 2