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2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 709.27 34.03 3.93 1.52 93.43 1.96 0.05 15.67 11.1 -12.52 -0.83 -1.28 0.93 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1492.215 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 58 36 28 5 60 23 34 59 64 30 11 2 20 45 55 48 14 52 18 53 27 44 22 56 49 42 51 7 19 63 39 24 57 33 17 35 29 43 6 46 15 4 62 38 54 10 13 61 25 37 26 47 50 12 16 40 3 32 21 8 31 41 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.23 13 0.18 15 0.1 16 0.31 17 0.12 18 -0.14 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.54 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.16 31 -0.3 32 -0.15 33 -0.15 34 0.57 35 0.06 36 0.23 4 -0.57 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.37 7 -0.62 8 -0.55 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 4 9 10 11 12 hydrophobe 6 14 19 20 21 23 24 rings 6 15 17 27 28 32 33 rings 6 7 16 18 22 25 30 rings 36 0 0 0 0 0 0 0 1 36