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ncbi.nlm.nih.gov 2019.06.18 1402.678 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 21 11 17 20 13 34 6 22 32 5 23 14 2 28 33 25 18 12 16 24 19 29 30 15 7 3 9 27 31 10 4 35 26 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.45 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 26 -0.15 27 0.2 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 44 0.27 5 -0.69 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 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 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 27 31 32 rings 5 19 22 23 24 25 rings 5 7 13 15 16 20 rings 6 16 20 26 28 29 30 rings 6 6 9 12 13 14 15 rings 33 1 1 0 0 0 0 0 1 1