4479938 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 53 8 8 8 7 7 7 7 6 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 2 2 3 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 26 26 27 27 28 22 5 24 24 25 9 37 7 10 25 17 42 43 12 13 14 15 18 19 25 14 29 15 30 31 32 22 23 24 20 21 20 33 21 34 35 36 26 27 38 28 39 28 40 41 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 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 6.547 3.5574 5.0932 -5.0441 2.6771 -2.5744 -3.2923 -8.1321 1.3549 -1.2556 -5.5255 0.4479 0.9535 -0.8607 -0.3551 5.6871 -7.2568 -5.0459 -6.8707 -5.9117 -7.7363 6.5041 5.6779 4.7698 -4.6226 7.3442 6.5181 7.3512 0.7486 1.6418 -1.5607 -0.6595 -4.0057 -7.2693 -5.5263 -8.7824 2.9283 5.0324 8.0026 6.5236 8.0052 -9.1079 -7.7857 -1.8587 -0.2187 -0.6668 -2.105 -1.0023 -1.9194 -0.9453 3.1541 -1.2347 -1.6903 -0.0038 -1.8736 -0.8241 -2.1021 -1.0524 0.7116 2.0933 1.1203 -0.0794 2.1688 0.9692 0.1813 2.064 -0.1392 -1.0967 1.0333 2.9159 2.4006 -2.1981 -0.3266 -2.601 -0.7302 1.2174 -0.9438 3.0398 0.8988 -1.2439 2.4742 0.6561 3.9805 3.0642 3.0987 3.9685 -1.2172 0.4205 2.082 -1.2564 1.1349 -0.574 -0.263 0.6043 0.7034 -0.1459 -0.3313 1.5489 -0.5676 1.1231 -0.9934 0.2303 0.2911 0.341 -0.6924 0.6522 -0.3813 -0.7486 0.5201 1.0289 -0.6568 -1.4658 -0.197 -1.1899 2.5418 -1.2457 1.788 -1.9857 0.6392 -1.2169 1.1762 -0.6684 2.087 1.2915 -2.2444 0.0177 -1.7481 0.3445 1.0937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00445BC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.8401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14706925155214177766 10454371 7 18202285818565022713 10693767 8 11527943456644707284 10906281 52 18186805802884279810 11135609 127 18130218385558853512 11386260 185 15769766996836448384 11408170 253 18202007590668666697 11991303 11 16486967461728882285 12035758 1 15213301928277323643 12539765 74 18341054034065852287 12895837 130 18412262848856628379 13726171 33 15721105984367949100 13782708 43 9439412323918454622 14251757 52 18408602578520970072 14394314 77 18260831514130649149 14849402 71 18041562545980020517 14918687 75 10519993648111432124 15183329 4 17346606270141378714 15188451 53 10231763279773785238 15276724 80 18261669281612779580 15326921 28 11748864953067186391 15461852 350 17988919012254054287 15475509 8 18336271167485716206 1577012 14 18335697260559149379 15840311 113 18260268516794398093 16989713 51 17130414904321791615 16990366 60 7853275537413067253 16994733 274 18408599283801032665 1768 124 8790892886951023560 18603816 31 11891340894159947825 190975 80 11169918294512668646 2026 5 11311786059326077933 21424621 283 18334860519357347011 21585482 111 18188769427810052829 21637258 2 10015864284265658691 21781055 127 18335695036926491138 22149856 69 14924222660176070343 22224240 67 16732698355293664427 23081809 10 18336532898071077146 23569943 247 11167681879039957389 255183 313 14634868677978556611 3014063 24 11023832773210188200 3711267 37 18411427232082546880 394071 54 17240482559422740892 397830 11 12179847212347430614 3986486 107 18337404829058073540 406291 66 10663826269149478876 4073 2 18334297582669214011 4107672 100 17917147312028759119 4403749 210 17458062682298320451 445580 37 18130790062194275569 4756326 101 17201064046009236608 5718773 13 10015863180495564489 5758199 1 17967532380768409795 5911458 16 18408044013333941373 59682541 35 17022626381935832689 59682541 52 17275108310753608958 6328613 192 18410292536060868161 9689198 14 18335426763687503083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.63 28.22 3.13 1.39 13.34 1.66 -0.25 22.36 6.37 0.06 -0.02 -1.73 -0.48 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.084 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 289 326 374 71 222 370 140 21 287 46 298 244 285 77 343 179 304 82 344 362 330 282 95 313 299 27 139 125 256 357 268 35 40 273 158 24 358 301 333 126 122 120 156 162 371 84 45 342 34 281 152 316 8 81 14 375 317 16 160 217 80 323 240 13 28 159 350 15 203 128 43 266 219 276 227 328 10 51 356 230 180 250 7 270 116 300 196 25 117 58 65 279 31 234 307 61 191 311 238 137 50 106 245 292 48 199 147 306 23 9 349 214 79 98 142 100 30 369 154 57 315 109 141 172 352 297 138 264 314 44 94 36 325 26 99 257 111 206 293 114 318 365 337 29 283 377 56 295 218 255 200 267 224 33 2 226 175 127 47 4 78 72 359 367 144 284 17 339 136 165 68 178 309 145 113 90 163 296 11 85 3 205 305 340 280 118 155 89 182 64 204 60 263 88 6 53 91 338 73 41 241 332 272 166 243 20 18 346 290 192 39 55 252 376 146 67 211 167 334 265 278 215 331 37 107 5 327 233 52 151 364 207 174 212 286 104 373 102 360 223 216 176 32 194 195 121 76 112 312 42 105 101 119 143 221 115 148 92 93 220 324 69 59 190 124 237 22 347 249 225 38 12 231 153 308 361 242 351 336 75 83 185 208 103 123 229 131 157 302 288 348 201 329 70 150 181 66 108 63 345 74 303 202 173 129 96 87 253 149 368 260 19 184 259 86 239 169 130 258 248 321 372 188 291 341 363 275 232 183 322 171 274 269 320 193 277 235 170 197 261 251 246 54 378 254 209 310 354 135 49 262 97 210 133 335 247 228 132 236 168 271 110 355 187 62 164 134 213 177 186 353 198 319 189 161 294 366 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.08 10 0.18 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.1 18 -0.15 19 -0.15 2 -0.13 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.63 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.52 6 -0.18 7 -0.21 8 -0.9 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 1 8 donor 6 11 17 18 19 20 21 rings 6 16 22 23 26 27 28 rings 6 9 10 12 13 14 15 rings 28 0 0 0 0 0 0 0 1 5