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26 24 37 9 67 32 105 78 100 35 63 81 29 73 70 72 30 15 121 16 1 111 77 64 3 59 34 4 55 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.2 10 0.3 15 0.54 16 0.09 17 0.12 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.62 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.14 4 -0.81 44 0.37 5 -0.73 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 1 6 17 19 22 23 rings 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 31 0 0 0 1 1 0 0 1 4