1167408 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 17 17 8 8 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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 21 25 14 15 20 7 13 14 13 18 8 9 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 16 15 37 38 17 39 19 40 19 41 42 21 22 23 24 43 25 44 25 45 1 1 2 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 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 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 2.979 6.9802 -0.4531 1.9355 -1.5796 -3.8492 -1.7359 -1.7759 -2.9878 -1.9952 -3.2069 -3.2426 -2.6221 -0.4584 0.8379 -2.1968 -3.1821 -4.7794 -4.5004 3.1161 3.7023 3.7077 4.9001 4.9053 5.5016 -0.8872 -2.5729 -0.8369 -2.888 -3.9397 -2.0842 -1.119 -2.3993 -4.1418 -3.3315 -4.1333 0.8823 0.8543 -1.1696 -2.9218 -5.7916 -5.2843 3.2595 5.3662 5.3637 2.5976 -0.9926 1.6786 0.7374 0.0791 0.4824 -1.3383 -1.6517 -1.8574 -3.1403 -3.3454 -3.6561 0.978 0.6426 -0.1425 2.2196 3.0836 1.3506 2.6486 0.3514 1.1257 -0.8329 0.7092 -1.2493 -0.4782 -1.8753 -1.097 -1.3374 -1.6927 -1.4195 -3.3198 -3.7027 -3.9194 -3.6735 -4.738 -3.1971 -0.6672 -0.8661 2.5604 4.0906 0.9621 3.3038 -1.4385 1.3096 -2.1757 0.9072 1.2519 -1.8468 -1.2101 -0.5049 0.0237 -0.2836 1.2144 -0.9949 1.4714 -0.7341 0.7596 -0.0173 -1.1753 -1.0912 0.3344 0.7994 0.4805 0.8768 -0.6206 0.3725 -1.0422 0.9537 -0.4612 0.5367 -0.7203 1.7235 1.6866 -2.0756 -0.7146 2.5488 1.1257 -1.2052 -1.2033 0.9092 1.2063 -0.1298 -1.9133 0.3266 1.1116 0.5227 1.2389 -1.8246 1.7321 -0.7973 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0011D03000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.0501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18343581837568318866 11036077 4 18335134271887784075 11370993 144 18341612582093675236 11405975 8 18411419527269056320 11552529 35 18339073908271165670 12293681 4 18272937081396509296 12553582 1 16587737651370939468 12616971 3 17095246917310971198 12633257 1 18335699412807341008 12670546 177 8502650415970640796 12788726 201 18046928235600750623 13004483 165 18055630865997977199 131258 38 16164446806001179819 13540713 5 17970364791156149572 13583140 156 17418087750240748358 14178342 30 18408329894825557926 14420673 8 18340488842798625246 14844126 61 18341890848588079363 14866123 147 18407760335365997403 15042514 8 18337401530122028843 15131766 46 16083654549551660951 15238133 3 18270972228606533548 15348495 7 18271799130227652104 15420108 30 18120088378340952893 15537594 2 17022900117371186642 15842332 3 17751102381347151324 16994733 274 16127816224234813817 17780758 139 18408599271264108018 19141452 34 18334579018731762222 20197701 30 18265901255240516661 21033648 29 18194125109713982109 21065198 57 18343022198765670572 21403212 168 18189614939340036113 22122407 14 16487255478194316792 23522609 53 18042427793544729980 23559900 14 18272937107208192404 23728640 28 18336558165801159147 25147074 1 17968956304139732820 312425 54 18336815421836985898 3383291 50 18409172117123620147 4015057 19 17988064677985452953 4073 2 18411138039892961386 484985 159 17022908986078058051 5104073 3 18410847798782342536 5309563 4 17475801330062017755 5364581 5 18199737211042223512 5486654 36 18186525431660910322 5924683 9 18341609364704669887 59755656 520 18337102368169469197 79837 15 18338532837234331531 9709674 26 18273222979767203798 9981440 41 17560521698980003495 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.53 13.03 4.02 1.41 18.91 1.57 0.1 0.38 -4.37 -6.6 -1.36 0.27 0.24 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.355 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 312 169 50 31 322 302 117 283 45 16 67 268 347 85 243 150 28 148 53 264 155 328 318 294 177 154 172 39 189 112 5 19 196 131 240 286 88 105 103 29 249 245 166 146 263 41 91 287 225 60 197 278 160 132 203 114 252 10 319 73 120 276 141 34 168 186 193 42 32 58 190 324 342 153 75 54 298 121 275 133 157 316 253 262 99 244 337 101 290 130 291 46 22 212 180 247 119 237 214 321 215 43 4 345 92 108 219 217 140 147 208 317 273 199 339 270 301 7 151 350 38 330 35 183 113 23 288 285 30 86 62 231 296 8 126 128 246 106 327 13 289 178 161 2 51 181 238 310 326 216 93 260 63 304 267 204 170 110 162 79 307 123 36 221 81 257 232 17 194 256 184 3 40 135 343 228 33 255 96 71 21 210 280 57 137 331 163 269 142 295 64 72 234 340 241 59 107 138 82 149 158 332 25 185 349 261 124 265 299 259 87 109 65 61 37 52 14 207 223 333 254 303 77 145 293 175 314 336 47 116 311 202 281 315 125 297 174 201 56 134 277 55 122 323 218 192 49 239 115 233 12 211 235 306 27 78 165 104 325 200 266 15 187 176 229 48 305 111 95 188 11 308 274 136 102 98 205 90 284 173 206 143 80 309 236 100 139 118 329 20 164 242 68 152 179 334 26 69 89 70 338 182 344 94 84 191 97 251 226 220 320 346 127 271 83 279 272 227 313 129 171 250 292 282 300 335 213 66 156 74 195 258 209 24 198 248 224 167 44 348 18 9 6 159 341 230 144 222 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 13 0.43 14 0.57 15 0.34 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.18 20 0.08 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.18 3 -0.57 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.48 6 -0.62 7 0.3 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 6 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 20 21 22 23 24 25 rings 6 6 13 16 17 18 19 rings 6 7 8 9 10 11 12 rings 25 0 0 0 0 0 0 0 1 1