6874408 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 46 47 17 9 8 8 7 7 7 6 6 6 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 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 17 17 18 18 19 19 21 21 22 23 23 24 24 25 26 26 26 16 20 14 22 24 11 12 13 7 14 38 21 9 10 14 27 11 28 29 12 30 31 32 33 34 35 15 36 37 16 17 18 19 39 20 40 20 41 22 42 23 25 43 25 26 44 45 46 47 1 1 2 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 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 7 -1 6 21 22 42 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 46 47 -5.773 -7.0541 1.6857 6.7116 -2.6925 2.5055 3.7344 0.2247 -0.593 -0.5424 -2.0009 -1.9517 -4.0544 1.5376 -4.8683 -5.6686 -4.7977 -6.4101 -5.5391 -6.3453 4.5671 5.9544 6.589 7.9208 7.8969 8.9634 0.4045 -0.0893 -0.6605 -0.6231 0.0006 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ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17095241419241038158 10454371 7 17418380168372598032 106641 1 18040722476789889203 10670039 82 18202279204367907369 10930396 42 16298391245933676245 10952577 141 14619411624126220369 11181472 205 18410581661508398276 11200772 48 17131828802390001687 11315181 36 18334573564824955111 11386260 185 15913047669147282040 11456790 92 16081356480921211524 11475781 23 18272942622262627430 11497681 19 10663556893907693032 11578821 258 18050005791214554380 12082328 90 18059855082323967343 12539765 74 18336555980216934206 12838863 1 11675179102635963553 13668630 136 11743831456994546645 13673619 4 7853574600144172694 13782708 43 8286207132600657062 13862211 1 9295282846401749035 14556957 393 14261080925413543498 15183329 4 18272087210558212600 15461852 350 17632293518847419309 1577012 14 18343862195173278091 16994733 274 18410290324637910720 1754908 1 12901540278748557788 17780758 139 13334732415336761415 195137 175 18334297604496835348 20526848 3 18408324380298162792 21095123 293 17822300102328430884 21150785 3 16845567638778564703 21298829 104 18410577279876969372 21424621 283 18411141329268308594 21756936 100 18410294735590928859 21792965 326 18190441789892287373 22288116 15 17632288025811458495 23081809 10 18200582627460934103 23576562 1 16916208022458272988 2838139 119 18201717387927097177 312425 54 13479405016678394473 3711267 37 18042134292649268476 393628 194 18411422817214784869 397830 11 12685382910781600550 406291 66 9583512109872419312 4169191 19 18334571339140540806 44555599 121 18260832652676316484 445580 204 18272652333248257385 44802255 64 16988843886924502613 4516262 110 18269552738078674101 504843 32 18334572477824839063 54039377 194 10952042382236747773 5470011 282 13470402292774262688 5718773 13 8790878575565624593 5758199 1 18113901567749648482 57634706 229 18342471318119101747 5969126 39 13470418751168510946 6201320 82 18189053088867264373 6328613 192 18412544297124727114 636775 72 18343579668309856224 68570916 9 14707788319418860174 9953998 17 13840260382318186191 9980921 7 18259982644832187877 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.98 27.07 2.38 1.5 43.44 0.13 0.46 -22.72 3.45 -2.92 -0.42 -1.82 -0.3 -2.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1061.098 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 304 351 68 179 328 153 137 87 186 318 280 109 114 366 312 305 142 362 103 333 117 283 358 125 343 56 267 270 80 27 62 254 155 213 205 99 130 288 218 313 310 126 71 241 195 248 306 331 101 108 339 278 363 352 184 118 128 105 157 299 329 252 340 183 158 290 148 121 189 365 214 75 346 253 307 146 272 320 167 63 156 110 337 215 232 81 169 308 19 140 345 198 246 176 286 171 193 17 172 98 353 314 327 97 284 41 230 338 216 359 300 264 161 94 201 84 360 192 258 348 311 209 335 296 274 145 136 141 182 275 29 64 10 231 276 88 6 319 212 341 277 196 102 349 144 55 42 326 210 177 165 14 132 115 25 357 321 9 18 289 90 323 217 173 65 255 30 151 59 199 180 317 104 303 127 322 263 354 57 154 361 123 325 40 200 203 111 119 191 74 147 226 138 237 282 106 342 355 38 233 54 194 228 134 292 250 220 243 70 60 235 107 260 58 89 76 77 266 174 162 2 72 257 234 36 120 152 37 294 225 285 22 20 28 53 112 293 178 67 330 47 160 364 34 159 265 262 206 135 61 31 324 168 16 82 302 298 240 73 197 45 344 261 92 315 251 219 11 93 309 133 227 163 21 26 96 91 33 46 83 347 295 69 207 149 39 166 211 350 224 3 239 204 164 32 256 100 187 143 271 170 291 356 78 244 85 221 259 229 202 86 238 316 13 79 66 336 129 281 332 297 208 50 15 48 7 139 44 247 95 23 279 24 122 236 116 51 12 268 113 8 269 175 4 43 188 190 301 124 185 131 287 35 273 245 242 181 150 5 249 334 223 222 52 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 11 0.27 12 0.27 13 0.41 14 0.57 15 -0.14 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.19 21 0.47 22 0.05 23 -0.15 24 -0.04 25 -0.15 26 0.18 3 -0.57 38 0.37 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.06 43 0.15 44 0.15 5 -0.81 6 -0.37 7 -0.51 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 4 22 23 24 25 rings 6 15 16 17 18 19 20 rings 6 5 8 9 10 11 12 rings 26 0 0 0 1 1 0 0 1 2