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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.276 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17411627187467946862 10673678 19 17632020848295929884 10721379 63 18338806593569502186 11093857 51 15913609462509522540 11115154 58 17832159228897613530 11331351 85 17398106058777713123 12422481 6 16806706525819054414 12522641 24 18336826399150693826 12539747 72 17629179783611613730 12741549 16 17905309742453481970 14118638 360 18187374234017531795 14395042 70 18335986363793495456 14565420 104 18409447011529561209 14705955 166 17329135288469929336 14725015 67 18413388727184165944 14739800 52 18411418384808210353 15082195 135 17417819400847975729 15392192 104 17024053561029924649 20554085 129 18187939395172079924 20771845 65 18048314440427232002 21033648 29 18190180268795250756 23559900 14 17131276736579656959 27425 322 18270114751032769404 34797466 226 17917722279849079581 376196 1 18129949017377402196 4112364 45 18410001144020697176 5109719 28 18270973461188275457 513532 50 18337966588081707215 5951187 136 18272376373357785956 9896288 288 17973446791211460114 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 800.13 17.22 7 2.42 39.29 3.38 -1.33 -19.75 4.23 -12.16 5.43 -3.35 1.13 -1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1773.619 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 423.5 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 3 295 148 296 353 241 191 358 181 347 338 112 136 133 316 317 127 333 248 196 125 290 292 263 311 89 62 369 145 266 370 131 343 143 227 257 199 197 269 322 345 304 51 188 161 204 187 194 240 150 278 245 315 170 287 233 27 93 336 69 300 319 277 251 149 344 76 201 182 166 228 302 118 335 222 308 98 236 341 216 303 320 328 279 195 329 167 130 79 321 218 186 246 314 215 117 119 337 207 330 232 235 97 362 147 349 298 155 190 220 22 354 276 192 350 242 273 372 95 285 142 178 247 271 158 134 64 268 348 52 371 363 144 48 243 198 255 260 31 106 159 139 318 24 312 115 229 293 202 351 280 206 323 282 364 360 154 310 299 267 128 301 29 135 305 14 289 180 331 40 200 47 164 185 173 368 34 26 13 291 339 366 352 63 355 249 231 252 19 286 359 324 205 253 84 223 340 265 57 15 50 284 264 171 77 211 116 160 213 176 309 234 380 367 208 226 132 114 168 250 17 81 124 162 72 361 214 82 58 122 377 307 262 219 33 193 153 179 75 110 325 237 256 28 85 374 183 274 239 376 174 258 221 275 169 38 230 66 225 23 108 129 120 272 373 356 334 44 165 90 103 59 16 259 326 94 43 283 365 49 212 138 126 141 209 83 53 111 21 177 189 113 121 35 375 163 184 109 102 41 288 175 137 306 105 68 86 37 12 20 74 100 146 217 65 224 88 101 92 281 294 313 157 203 30 32 244 54 46 55 357 332 107 99 60 342 70 156 378 297 87 123 152 346 238 327 73 39 140 78 67 379 42 254 172 270 56 261 61 71 36 151 11 210 25 7 18 80 5 8 6 45 104 1 9 96 10 2 91 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.57 10 -0.34 11 -0.42 13 0.3 16 0.27 17 0.27 18 0.59 19 0.12 2 -0.36 20 -0.14 21 0.01 22 0.69 23 0.12 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.02 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.28 38 -0.15 39 0.08 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.36 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 66 0.15 7 -0.48 8 -0.55 9 0.59 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 9 10 21 cation 5 7 8 19 22 23 rings 5 9 10 11 12 21 rings 6 19 23 24 27 28 31 rings 6 20 25 26 29 32 33 rings 6 30 34 35 36 38 39 rings 6 4 5 36 39 41 42 rings 6 6 13 14 15 16 17 rings 42 1 0 1 0 0 0 0 1 2