3596056 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 16 16 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 26 26 27 27 30 30 31 31 32 32 33 33 34 34 34 35 35 35 36 37 38 39 40 40 40 41 41 41 3 4 11 26 5 6 12 27 28 29 20 28 52 21 29 53 28 54 29 55 14 15 42 43 16 18 17 19 22 44 23 45 24 46 25 47 22 24 23 25 48 49 50 51 30 32 31 33 36 56 37 57 38 58 39 59 36 38 40 37 39 41 60 61 62 63 64 65 66 67 68 69 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 7.9914 -7.9682 8.9263 8.411 -8.9056 -8.3921 5.6621 -5.6297 4.5736 -4.557 6.5753 -6.5416 0.006 1.2254 -1.1926 1.4261 -1.4123 2.1086 -2.0948 3.4508 -3.4201 2.5485 -2.5336 3.2311 -3.2162 7.3607 -7.3776 5.5835 -5.5508 6.8819 -6.9045 7.357 -7.3784 6.3732 -6.4337 6.3843 -6.4326 6.8593 -6.9064 5.8417 -5.9298 -0.2334 0.2554 0.7296 -0.7183 1.9452 -1.9357 2.7074 -2.6951 3.8833 -3.8664 4.6667 -4.649 6.4645 -6.4315 6.8777 -6.8905 7.7253 -7.7366 6.009 -6.0677 6.8561 -6.9127 5.4019 5.0536 6.6467 -6.7486 -5.1443 -5.495 0.3859 0.3638 0.7156 -0.4267 0.662 -0.4781 -1.2209 -1.2146 -1.5069 -1.5152 -0.2861 -0.3003 -4.6045 -3.7774 -3.7929 -3.4036 -3.4203 -3.4167 -3.4063 -2.2681 -2.2847 -2.6422 -2.661 -2.6555 -2.6471 1.896 1.8637 -1.0383 -1.0459 1.9127 1.9032 3.034 3.0227 4.2613 4.2609 3.1046 3.1017 4.2257 4.2212 5.5357 5.5424 -5.2779 -5.2876 -3.6905 -3.7152 -3.7144 -3.6908 -2.3476 -2.3762 -2.405 -2.3872 -1.2619 -1.2816 -0.1954 -0.2161 1.024 1.0136 3.0241 3.0128 3.1197 3.1201 5.1202 5.1175 6.1616 5.3439 6.096 6.0863 5.3617 6.1792 -0.53 0.5479 -1.5884 0.5953 1.6227 -0.5625 0.7081 -0.7043 -1.3427 1.3478 -1.2137 1.228 -0.0149 -0.3694 0.3431 -1.6857 1.6693 0.6319 -0.6482 -1.0164 1.0083 -2.0121 2.0043 0.3055 -0.3133 0.1378 -0.1221 -0.5006 0.5064 1.4363 -1.4338 -0.6504 0.6542 1.1839 -1.1933 1.9636 -1.9694 -0.1233 0.1186 1.7476 -1.7661 -0.8498 0.8092 -2.468 2.452 1.6636 -1.6851 -3.0464 3.0402 1.1305 -1.1355 -2.3254 2.3334 -2.2315 2.2464 2.0594 -2.0569 -1.6716 1.6797 2.9835 -2.9929 -0.7405 0.7331 0.9636 2.4837 2.2334 -2.2474 -2.5078 -0.9882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036DF1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.3709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.176 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421887 103 18410288116487409821 11478447 147 17775568667139356656 11578821 258 18342179925946755913 12013929 29 17908143175586437117 12888983 3 18410573989447081040 14268113 111 18409447016152297044 15320295 198 18199478821640757226 20691028 202 18267867366799346602 3525247 18 18410572885641116124 3862424 121 9727639436042779786 3918712 181 18413671296770161474 4760202 170 18273222985276000630 6289498 60 18335702715125366080 636775 72 18334299751906681927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 796.32 33.77 9.11 1.89 0.36 7.15 0 45.47 0 0.04 0.03 0.04 0.57 7.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1689.637 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 202 43 77 314 233 21 327 201 100 132 248 156 222 273 60 226 61 219 243 363 334 7 221 179 92 24 165 195 255 369 246 6 158 305 296 331 261 303 251 224 197 122 281 183 217 354 124 365 182 294 113 159 257 306 8 254 332 128 351 229 293 249 323 194 220 307 362 38 326 30 336 315 131 150 360 223 343 177 284 15 88 247 49 71 104 366 143 112 285 173 312 174 213 190 141 178 211 212 200 26 297 115 176 368 338 101 72 87 44 70 272 227 130 280 164 102 218 52 207 86 230 250 322 214 58 3 345 10 357 203 189 55 149 320 89 67 232 265 69 169 11 93 50 51 253 271 148 299 318 328 215 329 295 225 267 234 168 282 310 186 270 166 56 152 301 79 210 133 342 140 262 66 116 135 344 304 107 205 319 244 108 185 278 27 105 231 292 119 147 198 372 171 91 340 126 181 339 117 309 279 154 287 19 288 316 99 216 228 42 206 317 184 290 175 353 240 123 35 114 333 39 367 98 125 311 356 269 41 302 335 68 264 103 236 298 358 121 300 110 161 361 172 145 90 346 34 94 350 57 64 308 16 330 374 359 337 142 258 155 106 138 204 187 170 18 192 139 48 324 347 191 256 268 237 81 375 29 188 239 78 196 370 85 74 371 83 80 355 37 241 242 127 352 259 364 76 109 341 252 276 95 62 160 260 286 111 283 274 263 82 36 348 40 180 53 54 167 349 28 136 373 153 163 12 325 321 97 162 157 22 134 208 151 313 14 75 275 65 291 25 17 32 118 137 238 31 20 129 45 209 235 245 146 289 33 277 144 73 266 59 46 120 63 199 96 84 193 23 47 9 5 4 2 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 61 1 1.45 10 -0.55 11 -0.79 12 -0.79 13 0.29 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 0.12 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.01 28 0.87 29 0.87 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 40 0.14 41 0.14 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.37 53 0.37 54 0.42 55 0.42 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 -0.57 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings 6 26 30 32 34 36 38 rings 6 27 31 33 35 37 39 rings 41 0 0 0 0 0 0 0 1 6