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OpenEye Scientific Software 2019.06.18 548.66 10.2 5.64 0.91 3.93 6.76 0 -7.12 -0.03 -0.01 -0.37 -0.34 0.43 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1200.172 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 298.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 13 6 9 5 3 14 8 12 2 10 11 7 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 -0.1 11 0.3 12 -0.2 13 -0.2 14 -0.14 15 0.63 16 0.1 17 0.28 18 -0.15 19 -0.15 2 -0.68 21 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.36 34 0.1 37 0.1 38 0.1 39 0.1 4 -0.66 40 0.1 41 0.4 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 7 0.44 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 7 8 11 rings 6 14 16 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 5 6 7 9 14 16 rings 28 3 3 0 0 0 0 0 1 1