1044 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 7 8 9 5 8 10 6 8 6 9 7 9 6 7 11 12 13 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 1.5118 1.5927 -0.81 -2.1255 0.2115 0.288 -1.0118 2.3019 -1.9585 1.835 -1.1359 3.3807 -2.8723 -1.1529 1.0746 1.4453 -0.6093 -0.7347 0.6516 -1.3756 -0.0338 0.7348 -2.1113 -2.4493 -0.0973 1.3193 0 0 0.0001 0 -0.0001 -0.0001 0 0 0 0.0001 0.0001 0.0001 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000041400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.0969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 31.104 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18410573985198949894 18185500 45 18266739271404190231 21040471 1 18338517434864533088 23552423 10 18260833695836079510 2748010 2 18410575088984426639 29004967 10 18262242234444578715 5084963 1 18271805692067306995 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 165.29 2.8 1.47 0.58 0.24 0.02 0 -0.04 0 -0.21 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 366.148 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 0.03 10 0.27 11 0.15 12 0.15 13 0.15 2 -0.57 3 -0.57 4 -0.62 5 -0.15 6 0.48 7 0.16 8 0.04 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 3 1 2 8 cation 3 2 3 6 cation 3 3 4 9 cation 5 1 2 5 6 8 rings 6 3 4 5 6 7 9 rings 9 0 0 0 0 0 0 0 1 4