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12.83 6.72 1.28 23.3 2.96 -0.2 7.5 1.91 -12.66 2.13 0.65 -0.87 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1412.259 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 11 17 28 3 26 8 4 16 10 7 15 21 19 27 18 25 24 13 20 6 22 14 12 2 23 5 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.68 10 -0.18 13 0.3 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 0.57 23 0.06 24 -0.15 25 0.26 26 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.06 32 0.28 33 0.28 34 0.28 4 -0.56 49 0.15 5 -0.36 53 0.15 58 0.15 6 -0.66 62 0.4 7 -0.66 8 0.05 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.8 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 acceptor 1 5 acceptor 1 8 cation 5 8 10 14 18 19 rings 6 18 19 24 26 29 30 rings 6 4 23 27 28 32 33 rings 6 6 9 10 13 14 15 rings 6 7 9 11 12 16 17 rings 34 1 1 0 0 0 0 0 1 1