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10.64 7.51 1.44 7.71 15.08 -0.16 -15.18 -1.63 3.41 -2.94 -1.33 -0.78 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1312.828 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 18 22 11 19 26 14 35 33 39 32 31 23 10 27 37 6 17 16 30 25 24 7 12 5 8 36 3 13 38 21 2 9 4 34 28 20 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 17 0.63 19 -0.2 2 -0.57 20 -0.2 21 0.45 22 -0.15 23 0.28 24 -0.15 25 0.2 26 -0.15 27 -0.15 28 0.08 29 -0.11 3 -0.68 30 0.08 31 0.28 39 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 46 0.27 49 0.15 5 -0.69 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 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 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 25 29 30 rings 5 7 13 15 18 22 rings 6 18 22 24 26 27 28 rings 6 6 9 12 13 14 15 rings 31 1 1 0 0 0 0 0 1 1