24413 1 2 3 4 5 6 7 8 9 10 11 12 16 16 8 8 8 8 8 8 8 8 1 1 1 1 1 1 2 2 2 2 3 5 6 3 5 7 8 4 6 9 10 4 11 12 1 1 2 2 1 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 2.0105 -2.0104 0.5078 -0.5078 2.9621 -2.962 2.1678 2.26 -2.1668 -2.2612 2.6955 -2.7438 -0.0005 0.0005 -0.0491 0.0491 0.0497 -0.0488 1.2584 -1.26 -1.2589 1.2596 0.7045 0.6089 0.1202 -0.1203 -0.5176 0.5176 -1.2023 1.2024 0.8232 0.7957 -0.8232 -0.7956 -1.8895 1.9039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005F5D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 0.7359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.717 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 18059851783403649756 12932764 1 18410855464423129094 14390081 3 18335693953365779181 15310529 11 18040722450075735447 23235687 12 18131629001934238145 3248919 1 17168134641868142864 369184 2 18411692193151655339 8030462 33 18113893862161464455 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 166.54 5.06 1.11 1.09 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 292.633 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 109.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 1.67 10 -0.65 11 0.5 12 0.5 2 1.67 3 -0.18 4 -0.18 5 -0.68 6 -0.68 7 -0.65 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 7 8 anion 4 2 6 9 10 anion 10 0 0 0 0 0 0 0 1 1