70256847 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 8 8 8 8 8 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 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 16 17 17 17 7 14 12 15 17 16 29 15 8 9 12 8 10 18 11 19 11 20 21 13 22 23 24 15 16 25 26 27 28 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 14 1 15 16 25 4 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 1.0656 -4.6666 1.3858 4.4643 2.8893 -2.3428 -0.0658 -1.1878 -2.3758 -0.0989 -1.254 -3.5126 -3.3503 2.2143 2.2255 3.3205 1.2892 -1.1456 -3.2655 0.762 -1.2802 -3.3489 -2.428 -4.1846 3.4241 0.5863 2.2646 0.9072 4.3628 -0.5854 0.1247 1.8075 -0.799 0.9299 -0.2801 -0.8373 -0.0227 -1.3521 -1.9093 -2.1668 0.5692 2.0387 -0.3147 0.8543 -1.0612 3.0043 0.7987 -1.566 -2.5604 -3.0024 2.1415 2.4472 2.6081 -1.9341 3.6775 3.496 2.7747 0.0094 -1.2936 0.016 -0.1542 0.0286 1.3577 0.0145 -0.5708 -0.7241 0.9065 0.3213 1.0596 -0.1453 -0.5189 -0.5803 0.3341 -0.6766 0.6254 -1.4348 1.4932 0.4459 1.7529 -1.6067 -0.0968 -0.0981 -1.3029 0.1276 0.6867 1.6247 0.5544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043008CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.1927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18338800142502119473 11615756 56 18411700989302979129 12403259 226 18408886256794616207 12403259 415 18187361026476125789 12403260 363 18409724071780609727 124424 183 18411142415805220502 12500047 106 18259987075935254467 12507560 18 18334296427126962226 13134695 92 17561082475922657080 13464514 151 18123191191158205829 13922767 16 18343302552539606606 14648413 74 18267024045205960512 15279308 132 18260833678450488491 15295992 7 18411147956460524353 16945 1 17907300201569293726 17802600 8 18410292493485663821 17804303 29 18260557739676176838 18186145 218 18343587317714441035 19049666 15 18409169938978465154 20233049 118 18261114028456809148 20511035 2 18268716193516523820 20681677 76 18268429225213590947 21069387 34 15123243099920669054 21130352 189 18343305868486448116 21501502 16 18194967567495578342 21524375 3 18334297531218705383 21947302 44 18272092733400877837 23175994 123 18342469101556884246 23402539 116 18129654206010045511 23419403 2 16266269919101162586 23559900 14 18334581286242509390 25 1 18264770961212754711 2748010 2 18191880130697940847 3084891 72 18266458698566050354 3286 77 18409447020330265303 351380 180 18411978066301510173 3524813 1 18335697196556984229 53812653 166 18334298625965776479 57426455 114 18334294266642575234 69090 78 18272367590323842999 74978 22 18337393850008483530 81228 2 17607809705679520971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 6.88 2.52 1.04 0.84 1.32 -0.08 0.87 0.13 -0.01 -0.71 -0.26 -0.09 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 667.486 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 243 371 359 336 268 274 136 44 311 382 75 304 362 109 258 383 194 372 317 193 100 79 232 94 179 342 358 348 376 186 95 127 239 91 215 330 356 319 227 92 390 332 334 207 21 365 247 73 377 80 10 361 302 190 327 184 335 201 199 238 118 257 386 221 392 366 12 349 43 305 208 9 277 254 265 151 298 391 173 316 314 42 106 368 331 137 267 375 389 287 245 67 326 312 301 251 262 192 175 156 322 293 96 303 351 290 387 373 306 284 40 189 229 275 294 49 4 271 236 281 315 93 240 88 53 188 128 223 288 285 323 291 36 273 39 266 363 357 256 381 344 24 103 339 33 296 300 264 164 276 295 2 202 168 308 233 350 16 242 278 51 253 367 280 170 119 250 211 340 338 282 384 224 30 83 183 269 249 234 217 82 279 374 346 261 385 86 231 150 333 32 343 337 237 145 104 252 15 218 309 313 360 299 255 74 292 321 198 78 107 364 318 341 85 176 153 72 380 45 77 180 64 29 379 157 125 129 320 352 241 197 195 166 219 169 353 178 167 165 134 152 203 378 65 270 149 225 324 26 60 289 54 68 114 248 130 62 18 34 272 55 297 222 102 171 204 210 5 246 244 370 347 46 25 98 177 50 230 105 58 260 41 369 7 124 213 131 139 329 161 345 220 99 116 354 209 235 141 160 185 172 142 206 162 388 123 121 147 155 196 81 71 307 13 163 228 138 22 143 17 132 144 158 87 212 70 310 56 328 89 187 226 52 355 6 146 325 37 76 283 57 191 90 111 27 148 101 63 23 263 66 181 69 214 14 259 19 59 216 200 159 47 110 115 108 140 20 182 38 154 117 174 61 48 113 31 135 84 97 133 122 120 35 3 11 205 126 28 112 286 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.16 10 -0.15 11 -0.15 12 0.42 13 0.06 14 0.09 15 0.71 16 -0.07 17 0.28 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 25 0.15 29 0.45 3 -0.43 4 -0.53 5 -0.57 6 0.09 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 6 6 7 8 9 10 11 rings 17 0 0 0 1 1 0 0 1 6