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45 11 17 16 20 25 4 33 13 5 29 14 18 22 12 44 38 24 42 8 6 23 2 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.14 12 -0.07 13 0.37 14 0.37 18 0.17 19 0.1 2 -0.85 20 0.05 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.18 27 -0.11 28 0.14 29 -0.15 3 -0.84 4 0.33 41 0.4 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 cation 1 2 donor 1 3 cation 3 4 5 21 cation 5 4 5 12 18 21 rings 6 19 20 22 23 24 25 rings 6 3 13 14 15 16 17 rings 6 4 21 26 27 28 29 rings 6 6 7 8 9 10 11 rings 29 0 0 0 0 0 0 0 1 1