71305065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 4 5 6 4 8 12 5 17 18 7 9 8 11 10 13 14 10 15 16 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.223 -2.071 1.6619 -0.6864 1.2172 -1.3027 0.2006 -2.4573 2.0834 1.5772 -1.2219 -2.6802 -0.1599 -3.5045 3.1593 2.2762 2.5907 0.9833 0.4691 -0.7786 2.1256 -0.7742 0.8009 1.3262 -1.8601 0.555 -0.2809 -1.583 2.4025 -1.5865 -2.8835 0.821 -0.1282 -2.4175 2.3256 2.8751 0.0001 0 0 0.0001 0.0001 0 0 -0.0001 -0.0001 -0.0001 0 0 0 -0.0002 -0.0004 -0.0002 0.3496 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440076900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 27.8925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11113161358247440554 16945 1 18410573946612945927 18185500 45 18122907525357926986 193761 8 18266458900376765702 21040471 1 18266460004156636224 23552423 10 18408323289308008295 241688 4 17762621689904099354 2748010 2 18194123138280872535 29004967 10 18265055721480861146 5084963 1 18202282506712227131 66348 1 18409732897479557932 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 190.85 2.97 2.02 0.59 0.85 0.37 0 0.12 0 -0.75 0 -0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 412.858 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 104.1 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.55 10 -0.15 11 0.15 12 0.27 13 0.15 14 0.15 15 0.15 16 0.15 17 0.4 18 0.4 2 0.03 3 -0.9 4 0.18 5 0.49 6 0.18 7 -0.15 8 -0.3 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 cation 1 2 donor 1 3 donor 3 1 3 5 cation 5 1 2 4 6 8 rings 6 1 4 5 7 9 10 rings 10 0 0 0 0 0 0 0 1 8