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11578080 2 18116988897352510167 12355185 1 17911793888291137799 15001296 14 17976539743442917660 15297060 5 18272092716864717696 15484559 13 17120838299740963399 15968369 153 17552075521207135082 20764821 26 18337400442783568948 20775438 99 17760614041653857444 22311459 1 18412545392827581057 23559900 14 18054786187485829466 5109719 28 18266198251912355697 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 907.35 13.07 7.24 2.26 5.66 5.83 -0.55 -4.82 2.79 -4.67 -1.73 -1.43 -0.59 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1957.562 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 493 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 10 30 150 146 175 154 62 180 196 104 188 65 61 26 66 142 189 106 174 69 203 207 170 115 141 88 152 98 166 143 147 213 28 122 163 33 208 108 24 218 229 209 18 127 168 50 119 105 22 130 186 191 231 193 78 116 120 133 75 185 238 220 8 157 87 202 68 34 129 82 81 149 151 158 187 57 138 228 86 84 107 179 212 176 110 2 184 222 63 200 58 235 15 41 155 3 162 211 234 21 140 54 148 128 23 9 40 164 232 85 226 144 121 59 95 113 167 210 177 31 5 221 102 165 19 92 197 178 89 29 79 145 76 25 126 172 80 35 201 224 77 96 236 199 101 39 131 103 181 46 90 118 223 132 134 14 109 1 49 20 111 124 99 71 183 12 137 195 214 4 45 42 204 153 67 216 217 91 16 192 70 32 17 53 233 194 48 38 205 206 36 47 100 230 160 56 159 37 7 171 93 117 239 182 43 52 215 11 97 13 225 51 73 125 161 112 190 44 139 123 173 198 114 55 136 94 6 219 135 83 72 27 237 227 74 60 156 64 169 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 57 1 -0.56 10 0.2 11 -0.2 12 -0.2 14 -0.03 15 0.06 16 0.42 17 -0.29 18 0.66 19 0.57 2 -0.43 21 0.06 22 0.44 25 0.57 26 -0.14 27 0.28 29 -0.15 3 -0.57 30 0.3 32 -0.15 33 -0.15 34 -0.15 36 -0.15 37 -0.15 39 -0.15 4 -0.57 40 0.14 41 -0.14 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 0.1 49 0.1 5 -0.57 50 0.1 51 0.1 52 0.1 57 0.15 6 -0.47 7 -0.73 72 0.37 73 0.15 76 0.15 77 0.15 78 0.15 8 -0.19 81 0.15 82 0.15 85 0.15 88 0.15 89 0.15 9 0.38 90 0.15 91 0.15 92 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 20 23 24 hydrophobe 6 1 9 10 14 16 17 rings 6 26 28 29 31 32 34 rings 6 28 31 33 36 37 39 rings 6 41 42 43 44 45 46 rings 6 6 10 13 14 15 19 rings 46 4 4 0 0 0 0 0 1 4