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-1.3984 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DB21A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.8581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.714 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18260831492766374867 10906281 52 16630259085525922776 11578080 2 18199459051353152976 12156800 1 14258489273163844367 12596599 1 17242439753695747994 12596602 18 10592046860190136304 13004483 165 18264199215604141906 13583140 156 17630598132189842736 13726171 33 17054186905012125216 14114207 22 18194956336446912382 14955137 171 11891922474969030011 17349148 13 15482673510822006209 17809404 112 17060341863703501630 20197701 30 18342735166217446895 20429585 67 9727341446789923303 20511986 3 18340477954992674592 20600515 1 17560816441221747800 20715895 44 18341615858810843529 21315764 371 12247681595128844480 21344244 246 17987794091162359751 22393880 68 18054525857017842388 23559900 14 17988637545455925776 23598288 3 18263933313788897979 238918 7 18191583052052323013 340366 18 18335145297084579125 4015057 19 16773786047860460897 633830 44 17168143502660306448 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 511.59 11.9 3.64 1.98 0.48 3.26 -0.45 -4.41 0.49 2.95 -1.48 -0.27 -0.88 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1056.49 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 290.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 329 79 50 29 240 15 228 188 286 159 297 335 307 9 4 316 291 12 177 334 65 57 156 20 191 232 31 101 267 312 332 266 91 21 54 69 195 199 299 259 30 222 303 165 181 2 45 112 160 75 36 116 310 135 302 171 283 82 59 314 176 22 300 282 42 315 239 293 298 331 246 217 125 169 268 32 238 193 124 109 212 44 148 235 183 53 89 295 25 216 250 58 309 242 52 150 37 128 126 110 95 206 301 46 277 102 16 168 147 163 219 136 271 92 197 73 263 85 289 175 7 281 155 204 174 133 243 60 3 290 237 11 196 327 157 280 245 121 83 40 97 141 158 305 13 254 48 41 234 43 333 24 203 190 72 306 63 129 108 99 170 138 100 221 308 253 117 182 56 231 94 207 272 229 111 38 201 104 164 87 189 166 64 227 120 273 131 304 154 209 105 93 321 279 275 324 260 5 10 84 143 18 287 119 14 251 17 202 233 220 322 178 86 161 33 205 88 152 330 225 144 248 274 98 70 39 184 285 115 142 145 66 249 278 114 81 252 68 247 261 118 208 137 76 153 292 55 134 127 236 61 173 27 198 270 294 326 180 211 167 47 26 255 122 123 288 90 258 194 325 6 139 336 192 318 23 8 51 185 103 265 317 223 132 213 244 241 257 78 319 80 28 215 210 187 113 269 106 323 77 262 200 96 328 313 296 35 226 130 62 224 19 214 311 320 49 34 186 151 146 67 172 140 179 107 264 149 276 256 74 71 230 162 218 284 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.65 11 -0.14 12 0.2 13 0.06 14 -0.14 15 -0.15 16 -0.15 17 0.66 18 0.66 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.5 52 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 17 anion 3 3 4 18 anion 6 11 15 16 19 20 23 rings 6 14 21 22 24 25 26 rings 26 2 0 2 0 0 0 0 1 1