16252046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 19 20 10 21 24 11 12 10 11 13 10 12 14 15 16 32 11 12 15 17 25 26 18 27 28 29 19 30 31 33 34 35 36 37 38 39 40 21 41 42 22 23 43 24 44 45 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -3.2439 5.2234 -7.1978 0.4734 3.6551 2.6749 4.308 -0.2203 2.0213 4.0301 1.6305 3.3884 2.3446 5.6885 1.0809 -1.1734 1.8895 5.8785 -2.5546 -4.8545 -5.6944 -5.4061 -6.4531 -7.4891 3.1596 1.5185 5.893 6.4332 1.3194 -0.8334 -1.2276 -0.5563 1.6282 2.6603 1.0033 6.9038 5.2011 5.6853 -3.2337 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2012.11.26 10816530 90 18335714840577522716 10906281 52 18115310098486027198 10939801 23 18337394932330316308 12107183 9 18409160013552163426 13167372 99 18411982468389975795 13177829 73 18342736321505607623 13785724 45 17907298754097795430 14251764 30 14129060301013677363 14294032 229 17702951478087756239 14849402 71 18260833755786618189 15183329 4 18408318891593683253 15238133 3 18202281433075917520 15419008 145 18189326896815069865 15475509 35 16081635704806876424 15475509 8 18341061726837238478 15537594 2 10665231479638001521 16760501 71 18409172121428441383 17810953 82 18411424994641085479 20715895 44 18342741793283308891 21033648 29 17702926137453304898 21298829 104 18341893012850234864 21315759 148 14562797851061836974 21421861 104 17968362499573818770 21774942 28 16558478474129029713 22122407 14 18338526326011202331 245318 6 18043551588711707013 2838139 119 18201995551979842887 3680242 22 18411144602201952617 4073 2 17968385653452562715 5104073 3 18042679675252298010 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 478.78 19.42 3.53 1.11 26.97 1.09 -0.36 7.94 -7.7 -1.21 0.5 -0.75 0.04 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 943.943 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 288.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 96 324 217 78 74 253 13 208 273 116 23 337 182 83 262 201 269 196 221 235 336 174 316 243 259 348 63 277 135 346 42 11 36 162 77 248 9 170 347 130 4 308 206 271 34 113 315 2 338 41 305 177 288 65 129 224 328 60 104 149 294 147 18 343 240 118 145 220 295 155 270 97 307 7 192 87 16 344 321 211 143 186 318 179 330 101 22 228 3 209 142 105 123 69 257 286 266 141 10 47 190 203 261 327 48 80 258 335 193 254 14 146 111 296 99 309 313 35 234 246 323 322 342 264 184 268 317 39 29 185 199 175 231 167 124 45 319 247 239 242 237 178 68 90 108 84 207 233 173 349 122 255 212 169 61 281 194 191 89 230 44 289 302 225 37 5 119 285 310 117 46 263 31 334 82 156 40 297 70 172 127 161 265 314 227 320 66 81 62 279 251 278 329 229 301 75 79 241 159 274 107 311 249 200 306 88 120 110 138 180 136 93 106 71 92 137 25 292 299 128 19 213 188 202 150 183 222 283 204 267 131 245 86 215 125 256 341 6 216 157 95 26 151 351 197 27 91 176 345 160 331 187 98 205 59 94 114 132 325 76 134 250 20 148 144 49 171 189 24 272 340 232 43 333 244 12 168 109 223 126 298 57 326 158 195 121 312 56 73 139 133 291 236 50 112 115 53 293 252 260 152 181 218 214 163 275 304 284 103 280 226 52 300 154 210 15 198 100 64 140 38 166 350 276 85 282 67 21 290 17 287 332 55 58 165 164 32 51 28 303 153 238 219 54 339 8 102 72 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.46 10 0.5 11 0.62 12 0.62 13 0.3 14 0.3 15 -0.05 16 0.37 19 0.23 2 -0.38 20 0.41 21 -0.14 22 -0.15 23 -0.15 24 -0.11 29 0.15 3 -0.08 32 0.4 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.42 7 -0.42 8 -0.87 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 3 21 22 23 24 rings 6 6 7 9 10 11 12 rings 24 0 0 0 0 0 0 0 1 2