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6703917 75 18194424383024279833 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 624.86 11.39 7.22 1.82 5.03 15.33 -0.48 -17.54 3.08 -9.31 1.88 2.03 -0.55 -2.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1356.881 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 15 26 5 28 17 16 6 11 21 19 20 25 27 29 31 13 9 4 12 24 14 3 22 23 30 2 7 8 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 16 0.05 17 0.58 2 -0.57 21 -0.15 23 0.45 24 0.28 25 -0.15 26 -0.15 27 0.2 28 -0.15 29 0.08 3 -0.68 30 -0.11 31 0.08 32 0.28 4 -0.36 45 0.27 5 -0.51 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.81 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 16 19 20 22 rings 4 5 9 10 11 rings 5 1 8 27 30 31 rings 5 7 13 15 18 21 rings 6 18 21 25 26 28 29 rings 6 6 9 12 13 14 15 rings 32 1 1 0 0 0 0 0 1 1