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2019.06.18 1073.014 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 22 32 27 57 20 42 29 36 25 47 44 26 38 37 31 46 35 58 30 16 43 52 51 59 49 40 50 55 18 10 11 13 6 41 24 5 45 3 56 15 53 14 19 34 2 21 39 33 12 23 7 8 54 4 48 9 28 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 -0.15 11 -0.15 12 0.29 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.14 21 0.14 22 -0.15 23 -0.15 24 0.16 25 0.16 3 -0.62 30 0.15 31 0.15 32 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.2 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.14 6 0.57 8 0.12 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 7 hydrophobe 6 3 20 22 23 24 25 rings 6 5 10 11 13 16 17 rings 6 8 9 14 15 18 19 rings 25 1 0 1 0 0 0 0 1 3