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24 95 54 4 93 68 20 87 53 31 75 3 7 90 96 91 48 51 84 30 94 8 63 32 36 33 60 13 92 49 55 42 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 19 0.69 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.27 27 0.27 28 0.27 29 0.3 3 -0.43 30 0.3 33 0.28 34 0.78 35 0.28 4 -0.57 5 -0.73 54 0.37 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 7 -0.81 8 -0.66 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.4 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 acceptor 1 5 donor 1 6 donor 1 7 cation 4 35 36 37 38 hydrophobe 6 10 11 12 16 17 18 rings 6 20 21 22 23 24 25 rings 6 7 8 26 27 29 30 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings 38 0 0 0 0 0 0 0 1 3