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9896288 288 12613296639510787959 999808 66 11746935395125178848 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.21 26.14 2.95 1.53 12.05 1.28 -0.23 -23.29 -0.04 -4.32 -0.2 1.24 0.28 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1274.513 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.3 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 83 50 24 44 12 160 133 190 146 90 27 6 205 176 208 75 56 35 204 191 114 152 129 201 138 99 48 80 126 54 66 53 87 41 158 180 67 173 102 120 166 151 161 112 5 95 189 62 63 144 17 194 68 46 162 154 211 37 51 39 110 43 11 198 117 135 13 52 109 203 149 165 16 142 33 206 40 125 183 153 210 31 70 184 157 97 127 42 195 69 92 94 103 182 136 172 73 20 22 26 128 148 64 72 137 105 7 150 60 107 15 23 89 77 108 121 193 38 47 18 181 130 93 85 168 209 21 134 91 111 4 61 86 84 156 28 106 79 45 96 113 118 74 171 29 178 76 187 34 82 8 197 140 207 119 212 88 122 2 36 78 169 71 185 143 100 170 164 3 65 199 155 55 57 202 115 124 14 131 59 10 132 200 32 123 188 141 58 9 196 49 19 167 25 213 192 116 104 81 174 147 186 175 177 98 139 30 179 101 163 159 145 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.19 10 -0.33 12 0.14 13 -0.14 14 0.18 15 -0.02 16 0.16 17 0.16 18 -0.15 19 -0.15 2 -0.91 20 0.62 22 0.19 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 0.59 30 -0.15 32 0.45 33 0.45 39 0.15 4 -0.71 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 54 0.15 55 0.15 6 -0.62 7 0.68 8 -0.18 9 0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 cation 1 2 donor 1 4 acceptor 1 5 acceptor 3 5 6 20 cation 5 3 4 8 10 12 rings 6 15 18 19 22 23 25 rings 6 21 24 26 27 29 30 rings 6 5 6 13 16 17 20 rings 30 1 0 1 0 0 0 0 1 1