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30 56 72 14 2 21 47 53 27 48 68 74 33 36 20 26 65 43 75 70 60 42 57 69 71 55 51 16 17 64 13 73 31 54 63 22 19 4 5 39 15 3 23 9 50 32 12 25 11 59 35 37 10 52 38 61 58 8 6 7 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 10 0.3 11 0.3 12 0.57 13 0.54 14 0.06 15 0.09 16 0.3 17 -0.14 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.62 26 -0.14 27 -0.11 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.01 4 -0.28 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 -0.73 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 18 23 24 hydrophobe 5 4 28 29 30 31 rings 6 15 17 19 20 21 22 rings 6 5 6 8 9 10 11 rings 31 0 0 0 1 1 0 0 1 6