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1.19 -0.25 2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1324.119 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 345.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 21 3 31 24 32 25 12 15 36 23 39 2 26 38 13 5 37 6 27 35 33 14 18 11 22 17 28 40 9 20 7 19 10 4 16 34 8 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.68 11 -0.19 12 0.3 13 -0.18 14 0.27 15 0.27 16 0.37 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.57 25 -0.15 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.36 30 0.27 31 0.27 32 0.28 37 0.1 4 -0.81 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 51 0.27 54 0.15 55 0.15 58 0.15 59 0.4 6 0.03 7 -0.81 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 13 19 21 22 rings 6 21 22 25 26 28 29 rings 6 4 8 9 10 14 15 rings 6 5 8 12 13 19 20 rings 32 1 1 0 0 0 0 0 1 1