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90 29 113 48 133 20 18 33 92 69 96 109 8 82 134 53 74 115 103 98 105 104 132 122 71 62 110 28 136 137 36 107 79 128 13 50 120 114 64 80 42 129 37 94 49 63 32 131 31 41 40 121 112 85 78 58 93 99 19 60 123 75 61 119 30 88 15 52 12 106 55 117 57 25 91 95 135 23 130 59 5 111 118 108 87 43 67 7 27 47 35 116 38 14 34 73 125 10 17 81 26 86 100 2 51 126 101 39 45 56 68 83 102 124 84 44 77 46 16 21 76 22 54 72 70 66 97 89 65 24 11 127 6 1 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.12 10 0.05 11 -0.41 12 0.3 15 0.27 16 0.27 17 0.27 18 0.71 2 -0.08 21 0.3 22 -0.24 23 -0.15 24 -0.15 26 0.44 27 -0.14 28 -0.15 29 0.11 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 -0.15 34 0.14 35 0.04 36 -0.15 37 -0.15 38 0.16 4 -0.34 5 -0.34 58 0.15 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.02 8 -0.81 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 cation 1 11 acceptor 1 6 acceptor 1 8 cation 3 17 19 20 hydrophobe 5 10 22 23 24 25 rings 5 2 35 36 37 38 rings 5 7 11 29 33 34 rings 6 23 25 27 28 30 31 rings 6 8 12 13 14 15 16 rings 38 0 0 0 0 0 0 0 1 1