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2.2786 2.7222 1.7654 0.0827 3.4454 3.7592 2.2544 -1.564 1.6526 0.1419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0409A41A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.8879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18200035014909398647 12156800 1 16839434627280387211 12788726 201 18198037296976679663 13165054 235 18117827821163032285 14840074 17 18410295796531811763 15001296 14 17972033914305176597 15297060 5 18060142067290213235 15351339 4 17828189218843053130 15361156 5 18123213418110076044 15968369 153 18051149260934721440 16067690 210 18267595786741289398 161222 10 18262820487867701132 161222 619 17541382332635372941 19311894 1 18196383725882982143 20764821 26 18043242655386177362 21133410 62 17315342872539855059 21779490 27 18128514094536708855 354706 35 15666170607440454846 45266715 3 16683142575982178407 463206 1 17975136753551882801 469060 322 17826756443544172731 50150288 127 17905926842942970756 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 834.64 9.8 7.94 2.98 8.06 3.83 -0.51 1.52 -2.05 -8.82 0.94 0.15 -2.11 -5.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1772.081 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 73 114 245 11 150 32 41 258 16 292 79 265 296 197 74 76 277 236 261 64 158 243 218 48 141 108 24 288 163 188 240 195 25 12 215 68 299 17 111 92 202 2 219 15 244 249 268 223 119 293 264 127 201 52 199 14 194 254 109 35 106 231 272 269 9 62 262 3 130 196 10 291 220 136 145 235 256 78 187 287 233 263 113 117 132 172 50 44 271 29 281 155 107 70 208 161 37 239 165 225 126 192 182 267 57 191 97 180 274 211 13 33 203 94 105 39 23 224 4 6 278 120 131 153 251 204 28 123 61 238 58 139 128 207 176 294 81 129 137 8 80 103 276 232 290 198 134 65 148 63 66 164 30 252 185 284 222 99 85 230 152 210 259 253 36 166 67 102 297 20 88 177 170 149 260 143 266 270 43 138 133 216 234 19 96 282 221 226 135 181 193 144 77 93 59 209 279 255 26 214 84 206 257 31 168 298 122 112 169 110 189 90 250 115 34 159 21 179 184 91 125 69 116 56 248 227 147 205 100 51 173 247 246 142 45 228 104 241 160 46 47 178 72 285 273 229 146 71 101 86 174 289 275 154 60 217 190 42 183 162 7 83 151 40 75 95 237 156 242 175 286 213 54 121 22 98 49 157 18 82 140 167 118 200 283 38 186 295 124 5 280 212 53 55 27 171 87 89 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.18 12 0.27 13 0.27 14 0.27 15 -0.14 16 0.28 17 0.28 19 0.3 2 -0.18 21 0.3 22 -0.15 23 -0.15 24 0.66 25 0.54 26 -0.15 27 -0.15 28 0.06 29 -0.15 3 -0.43 30 0.09 32 -0.15 33 -0.15 35 -0.15 36 -0.15 38 -0.15 39 -0.15 4 -0.56 40 0.18 41 -0.15 42 0.18 5 -0.57 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 70 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 9 0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 6 15 22 23 26 27 29 rings 6 30 32 33 34 35 36 rings 6 37 38 39 40 41 42 rings 6 7 9 10 11 12 13 rings 6 8 16 18 19 20 21 rings 42 1 0 1 0 0 0 0 1 1