4827533 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 16 9 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 20 21 21 22 23 23 23 24 24 25 25 26 26 27 28 28 29 3 4 8 14 27 15 19 23 20 24 10 11 12 13 15 12 30 31 13 32 33 34 35 36 37 17 18 16 21 38 39 19 40 22 41 20 22 25 26 42 24 43 44 45 46 27 47 28 48 29 29 49 50 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 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 46 47 48 49 50 -3.0543 5.5828 -3.7383 -3.3049 2.8925 -4.2453 -3.9764 -1.3661 1.3744 -0.9314 -0.5133 0.5238 0.9424 -3.3421 2.5221 3.3394 -3.6695 -3.2496 -3.9072 -3.7879 4.5568 -3.4737 -4.7953 -3.9468 4.499 5.7398 5.6336 6.8743 6.8212 -1.5479 -1.0133 -0.5975 -0.8239 0.8633 0.6291 1.0602 1.5654 2.7259 3.6437 -3.7523 -2.9972 -3.3904 -4.8153 -5.8288 -2.9035 -4.3371 3.5792 5.793 7.799 7.7044 2.5211 -3.4499 2.9401 3.1745 0.5012 -2.0723 -3.2646 2.5067 1.825 1.7213 2.2153 2.0475 2.5369 0.8053 1.042 0.8609 0.0132 0.2351 -1.3506 -1.9265 0.036 -1.1312 -3.3487 -4.0223 -1.3487 0.6585 -2.1174 -0.1103 -1.4981 1.9747 0.6482 1.1583 2.8286 1.447 3.1032 3.608 2.2999 0.3744 1.841 0.4436 0.8343 -1.5689 -3.954 -3.2062 -4.1263 -5.0204 -1.8426 1.7386 0.3717 -2.0968 0.1846 0.4091 -1.0197 1.4511 -1.6058 -1.6471 0.9639 -0.1083 -0.4496 -1.3027 1.0836 -1.6195 0.7589 0.3955 -0.5608 0.6933 -0.7052 1.6657 -0.5321 0.7352 0.4143 1.8375 -1.3096 -0.2487 0.5447 0.026 0.2846 -0.234 -0.1047 -2.1707 -1.1021 1.3568 1.9349 -2.4693 -1.8974 0.5548 1.6227 1.4609 1.0787 -1.6997 2.536 2.8285 -2.2212 -0.9703 -0.5715 -0.0271 0.8456 -0.0803 -0.5377 -0.3072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049A98D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.3178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.734 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18408605881297845878 10391435 84 18337378418760610408 10483366 6 18339343225102570015 10622 236 18261671562145604006 10864689 126 17546735846440862774 10928967 22 17979936113201918359 11135609 201 9295294945430071989 11135609 99 18118965781691813434 11200772 48 17749935666978174061 117089 54 17974014139354128963 11796584 16 18340207363415878460 12422481 6 17988362555890602158 12633257 1 16127815312920751397 12988421 55 17696486078769860849 13103583 49 17917443020252444128 14168556 18 18268424806705340392 14347329 18 8286204916276012004 14659021 117 18334851757565683993 14844126 61 18411986841014960193 14848178 5 18336258054422916982 14866123 147 18412830188361617515 14950920 106 17489872677931555520 15163728 17 8214155061321375401 15361156 5 17895773798475348124 15484559 13 13562954465547312940 15728490 83 18335147509341572235 15803439 3 17536559973815679325 18393751 57 10519708947091886957 19315092 285 17558272300148223091 20775530 9 18187921824276255651 20843269 155 18341048631081045358 22907989 373 7997687525020183513 23559900 14 18338226154652462089 312425 54 18201719531384758480 328310 18 12324235057647074231 3383291 50 18341900641629842539 376196 1 14328392813008112353 397830 11 18272076224554434152 4015057 19 16951143866802969284 4073 2 18410009915040260712 4403749 210 18200579355391810044 44062 13 18409449176509420513 46194498 28 15504077806938419605 469060 322 14620505744911064457 484985 159 18412257316611833749 6034566 193 8502113841712304859 6431902 208 18335422400138289730 7970288 3 18122343751135372859 8863177 126 18343579660135912160 9981440 41 16485847983257776821 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.07 16.07 4.71 1.48 24.9 2.3 0.03 14.07 -0.15 -5.65 0.16 -1.57 -0.16 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1183.402 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 70 165 234 159 285 107 149 275 228 292 202 278 209 231 324 151 146 54 141 303 291 98 168 298 312 176 111 21 62 94 314 108 261 252 179 281 58 123 211 221 73 244 316 66 79 154 190 250 258 72 320 28 144 99 240 39 68 100 227 264 317 33 299 214 85 41 63 135 182 235 301 87 283 22 164 152 171 205 52 248 311 309 186 104 326 232 325 136 265 114 274 96 10 150 201 53 11 218 118 19 271 148 220 313 225 185 59 132 29 304 166 180 124 273 208 174 189 47 9 318 217 297 246 60 259 81 49 239 40 64 204 241 16 105 67 34 302 222 3 200 276 296 308 163 61 121 268 43 236 131 27 282 262 177 5 157 288 280 289 32 31 277 206 18 109 12 322 77 25 55 243 133 253 156 306 215 175 260 88 147 305 223 20 129 178 293 84 71 122 116 284 203 138 83 290 213 24 110 173 191 321 247 266 13 102 256 80 89 229 310 117 23 130 197 2 251 267 226 263 188 169 15 26 183 230 48 142 86 238 35 272 143 300 44 210 198 95 270 269 76 69 249 57 75 167 8 286 38 287 184 245 307 125 65 207 212 92 45 315 36 196 170 233 91 155 42 295 153 93 192 137 187 219 257 294 6 103 115 224 14 4 119 106 242 194 113 145 51 30 128 254 101 158 323 255 46 139 172 78 195 50 181 120 161 97 37 127 126 160 237 162 319 134 90 74 199 112 56 140 7 82 193 279 17 216 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 1.45 10 0.36 11 0.36 12 0.3 13 0.3 14 -0.01 15 0.57 16 0.2 17 -0.15 18 -0.15 19 0.08 2 -0.19 20 0.08 21 -0.14 22 -0.15 23 0.28 24 0.28 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.65 4 -0.65 40 0.15 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.36 7 -0.36 8 -0.85 9 -0.66 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 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 14 17 18 19 20 22 rings 6 21 25 26 27 28 29 rings 6 6 7 19 20 23 24 rings 6 8 9 10 11 12 13 rings 29 0 0 0 0 0 0 0 1 1