9594345 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 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 11 11 13 13 14 14 16 16 17 17 19 19 20 10 15 16 20 7 18 18 12 26 27 12 9 10 11 12 21 22 13 14 23 15 24 15 25 17 18 19 28 20 29 30 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 7 -1 4 12 9 6 2 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 -1.9583 -5.799 5.0321 1.7125 2.3047 -0.0978 0.514 -2.6924 -1.6628 -2.8842 -3.4473 -0.3131 -3.8474 -4.4103 -4.6104 3.8324 4.1807 2.5662 5.501 6.0794 -1.5533 -1.9941 -3.3026 -4.0047 -4.9975 0.7804 -0.8014 3.5533 6.0014 7.0668 1.9397 1.1322 1.4532 -0.5485 1.5267 -2.4411 -0.2735 -0.5307 -1.1282 0.8429 -1.3976 -1.2681 1.3589 -0.8816 0.4966 0.2588 -0.8376 0.5103 -0.7055 0.493 -0.5508 -2.1218 -2.4731 2.4336 -1.5653 -2.6104 -3.17 -1.7044 -1.4517 0.8507 1.5272 -2.1561 -0.1106 0.344 1.1389 0.193 1.0172 0.6409 1.5642 0.5685 -0.1394 0.8787 -0.2986 -1.0063 -1.086 -0.188 -0.9029 0.5033 -1.4218 -1.0662 2.4887 1.8949 -0.0882 -0.3621 -1.614 -0.2855 0.1401 -1.0672 -2.0253 -1.322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009265E900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.68 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18186517704666877209 105312 117 17749390377376547351 10591671 39 17676492778467658379 10670039 82 18113617837656956588 11089746 13 17967809479584759416 11796584 16 14117526397825222836 12403259 415 18336547217565232657 12555020 224 17988652891210822750 12596602 18 13984662534112701117 12892183 10 11747203616365433727 13668630 136 15769784550457483268 1420 369 13398633857166905580 14251764 30 16486401226890727135 14573314 32 18410863170195838542 15163728 17 17241600633550990439 15183329 4 18335143051560553262 15188451 53 13901906678929739436 16994733 274 16371552719417395669 17349148 13 15195297438573716246 17780758 139 9871752390603636407 17870717 6 18342740719583585493 1813 80 12607405519990004386 193927 3 12895071838075980840 19784866 240 14692564442860809541 200 152 16702310052634780906 20300324 65 18131919251661192097 20645477 70 17703243870902273398 20775438 99 16768407323135059197 21403212 168 10159434136982638047 21637258 2 14548727422562961053 221357 26 18131350812592061721 22393880 68 18341039796333109359 23402539 116 17632588136186756608 23559900 14 18129937996180143040 270888 7 17095794418182775981 2838139 119 17313370219703538037 312425 54 10231490630543184679 351380 3 14117517649050798068 3610482 184 17914928411622635592 4028521 119 18335417976184376521 5104073 3 12252474414118259588 57724786 102 15936963029379795887 5924683 9 12613048222675912401 59682541 35 16950292793838053617 59682541 52 18129651994260247959 59755656 520 18260844674104908691 7970288 3 13758353375407898989 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.48 14.52 1.9 1.64 9.95 0.17 0.25 -4.13 9.8 -0.82 -0.35 -1.25 -0.35 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 815.26 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 231.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 153 186 176 116 221 198 97 244 285 196 115 298 43 276 310 188 17 246 129 179 295 291 152 45 336 260 82 377 382 108 321 313 235 124 318 227 292 373 220 311 344 30 355 131 36 111 24 158 367 240 317 80 307 249 5 277 296 315 226 288 217 44 32 20 223 58 278 384 200 340 314 204 93 330 160 192 363 96 280 224 202 79 182 155 253 323 63 206 262 268 242 118 67 112 342 289 304 329 53 236 299 77 132 125 150 190 171 369 92 16 213 48 141 214 128 346 284 320 327 144 290 379 13 294 325 341 117 109 121 68 270 205 261 293 326 142 143 222 263 88 306 76 243 23 234 195 75 283 130 232 269 149 33 166 38 230 305 203 365 89 119 225 172 353 286 273 215 110 133 212 201 56 103 287 94 42 69 106 169 335 247 229 252 70 35 167 187 239 22 383 371 351 332 319 99 189 374 237 250 308 49 210 78 101 181 91 248 102 375 309 34 14 245 258 157 348 7 81 241 300 146 100 95 219 345 61 231 303 301 55 39 2 87 145 123 107 147 297 366 333 267 114 271 233 12 165 331 62 168 257 31 218 228 216 281 193 164 21 41 59 376 184 316 282 159 113 358 380 174 175 154 199 183 357 64 194 265 197 25 180 136 211 10 372 104 11 18 138 127 343 8 19 254 185 207 370 9 135 338 47 57 322 350 255 354 26 359 385 83 339 50 251 356 334 178 362 312 86 98 352 337 15 274 37 4 324 73 84 137 368 156 126 74 173 381 266 208 238 272 139 85 191 275 28 65 170 51 151 360 6 364 52 46 54 3 163 71 256 29 177 66 302 162 161 60 27 148 328 120 72 259 264 361 134 122 279 140 378 349 105 40 90 209 347 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.18 11 -0.15 12 0.44 13 -0.15 14 -0.15 15 0.18 16 -0.05 17 -0.15 18 0.81 19 -0.15 2 -0.18 20 -0.11 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.08 30 0.15 4 -0.09 5 -0.57 6 -0.85 7 -0.51 8 -0.14 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 5 acceptor 1 6 donor 3 6 7 12 cation 5 3 16 17 19 20 rings 6 8 10 11 13 14 15 rings 20 0 0 0 1 1 0 0 1 2