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18271513256951586912 70251023 43 18266175209465839211 7237137 82 18408044000453950756 7970288 3 18267864058915562119 9658208 31 18199171894160986265 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 533.06 13.54 4.23 1.15 21.96 2.27 -0.14 -7.97 -3.68 -8.51 -0.06 0.29 -0.42 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1183.841 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 26 22 21 17 14 7 28 11 27 16 30 20 25 9 24 12 5 29 31 13 3 15 6 19 4 18 23 2 10 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.53 10 0.12 11 0.49 12 -0.15 13 0.2 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.12 6 0.03 7 0.03 8 0.05 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 donor 1 2 acceptor 1 3 acceptor 6 10 18 19 20 21 24 rings 6 16 22 23 25 26 27 rings 6 4 5 6 7 8 9 rings 6 5 6 12 14 15 17 rings 27 0 0 0 0 0 0 0 1 7