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4.849 -1.3944 2.9089 -1.4748 2.8159 0.6255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454EDEE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 127.1865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17556331399773516485 11135609 12 17605001308195418769 11421498 54 16590012648018141061 11513181 2 18126263269406773775 11578080 2 16773806916995879207 12156800 1 18337684044343772950 12422481 6 18189318126475579232 12633257 1 18413101788581189705 133893 2 16009045972773699806 14004853 49 18118423773096763097 20764821 26 18261669355091330079 23419403 2 17202787911792799798 24941158 1 16629395822948059004 3052486 1 18263376930539356647 392239 28 17982151336846907011 513532 50 17775010050765582855 550186 7 16900470931668374808 70251023 43 17402926773310813215 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 799.47 9.26 4.7 3.79 6.77 3.39 -1.27 -0.91 4.17 3.07 0.1 -6.13 -1.05 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1730.747 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 437.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 231 48 168 94 58 311 194 228 162 163 288 254 108 2 49 16 121 317 166 200 296 305 129 64 193 153 207 167 208 19 206 275 181 97 222 81 144 136 146 149 226 70 42 75 279 244 137 177 104 250 78 128 291 57 211 156 82 71 164 278 225 54 93 235 184 118 241 150 90 187 5 10 281 96 249 264 116 113 115 41 199 61 122 142 301 262 84 258 174 263 183 170 299 190 218 107 188 120 50 205 131 37 158 63 203 292 135 102 274 13 271 175 308 111 243 161 280 160 35 31 189 286 76 133 39 100 310 147 277 119 101 253 223 44 260 180 289 51 154 139 80 240 227 151 24 230 3 47 68 134 204 287 92 320 17 20 66 65 110 314 214 9 246 7 237 91 88 284 309 232 196 297 26 245 294 99 56 73 79 114 315 272 266 236 83 109 282 215 316 213 40 105 276 155 312 11 152 242 165 30 202 238 169 60 319 21 123 148 302 106 117 74 4 259 185 182 124 86 27 210 197 140 23 33 145 224 34 52 143 172 306 53 22 12 293 209 261 6 304 303 248 69 103 283 239 130 85 171 269 179 45 95 219 77 89 255 265 313 112 157 221 295 290 67 285 267 14 126 212 18 55 198 15 72 257 251 28 87 268 125 8 229 98 192 217 178 25 252 318 307 186 159 234 36 141 132 216 176 173 220 256 247 59 32 138 46 233 195 273 29 270 62 127 38 298 191 43 300 201 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 41 3 0 3 0 0 0 0 1 1