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25 101 63 82 86 3 145 32 20 13 98 104 17 2 113 4 90 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.36 10 0.14 13 0.27 14 0.37 15 0.37 16 -0.14 17 -0.15 18 -0.15 19 0.55 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 0.48 25 0.25 27 0.31 28 0.41 3 -0.79 30 -0.15 31 -0.15 32 0.08 33 0.08 34 0.28 35 0.28 4 -0.9 46 0.36 47 0.15 48 0.15 5 -0.85 51 0.15 52 0.15 53 0.15 54 0.4 55 0.4 6 -0.7 61 0.15 62 0.15 63 0.4 64 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 1 9 donor 3 7 8 24 cation 3 8 9 28 cation 4 3 5 6 19 cation 6 16 17 18 21 22 23 rings 6 27 29 30 31 32 33 rings 6 3 10 11 12 14 15 rings 6 7 8 24 27 28 29 rings 35 0 0 0 0 0 0 0 1 26