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2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 673.68 22.73 6.28 1.76 45.75 3.23 0.41 -10.54 7.14 -17.24 1.5 0.8 -0.32 -4.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1422.559 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 376.9 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 33 124 100 156 11 72 4 88 123 35 114 93 87 60 157 135 137 118 106 149 146 9 42 111 128 103 1 161 39 160 151 109 145 57 76 89 83 28 139 148 141 23 52 108 116 21 75 78 99 58 126 104 147 96 155 130 2 159 55 95 136 31 34 153 84 38 13 131 142 138 61 32 68 50 94 46 40 36 121 48 41 14 150 80 113 122 37 54 90 70 105 143 5 7 19 81 152 56 67 65 119 59 97 47 162 107 132 17 79 140 125 26 63 74 43 117 27 18 158 115 144 86 110 16 29 91 71 112 8 12 77 69 120 6 20 101 127 92 133 25 10 85 66 45 129 64 3 51 44 62 15 24 134 22 53 82 154 98 30 49 102 73 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.57 10 0.27 11 0.27 12 0.3 13 0.3 14 0.41 15 0.69 16 0.48 17 0.41 19 0.31 2 -0.36 20 0.37 22 0.12 23 0.27 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.27 31 0.27 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.66 46 0.37 49 0.4 5 -0.55 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 65 0.15 66 0.15 67 0.15 7 -0.62 8 -0.87 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 1 8 donor 1 9 cation 3 6 7 16 cation 3 6 8 17 cation 6 18 19 24 25 27 28 rings 6 22 26 29 32 33 34 rings 6 3 4 10 11 12 13 rings 6 6 7 16 17 18 19 rings 35 0 0 0 0 0 0 0 1 16