5770420 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 16 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 15 15 16 16 17 18 19 19 20 21 21 22 23 23 25 26 26 27 27 27 29 29 29 24 27 19 26 20 26 17 29 28 12 14 30 14 24 10 13 21 28 39 24 12 13 15 16 14 17 31 18 32 18 33 20 22 23 22 25 34 25 35 36 37 38 28 40 41 42 43 44 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 2 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 0.7571 4.4766 4.0641 -5.2419 3.1494 -2.4795 -0.9149 -1.5193 2.4442 -0.6691 -3.0236 -3.253 -2.088 -1.7714 -3.7019 -4.1314 -4.5824 -4.7922 3.8527 3.6171 2.843 3.4769 2.9926 -0.4078 2.6017 4.6079 2.0621 2.6152 -4.9844 -2.4433 -3.4996 -4.2961 -5.4798 3.7019 2.8084 2.1068 5.6713 4.0885 1.9841 1.6661 2.8732 -5.5906 -3.9378 -5.3046 4.3134 -2.2203 -3.7533 -2.8599 2.3647 1.2159 2.7562 1.2858 1.4691 2.2919 -0.0088 0.1556 0.9881 1.7248 -1.0375 -0.6634 -1.8629 -1.677 -1.6219 -2.4974 0.135 -0.2962 -2.0954 2.9687 -0.7577 -3.5704 3.7908 2.4608 -2.9986 1.5618 -1.1347 -0.5204 -2.327 0.3118 -2.7883 -0.4168 -3.8354 -4.2459 1.7156 3.7496 4.5253 -3.8372 -3.2573 -2.1129 -0.7368 -1.5043 0.3088 -0.7715 -1.1572 1.6557 0.6357 -1.7137 0.9024 -1.7412 -0.142 1.2291 -0.5203 0.6045 -0.8251 1.9481 -0.1167 1.2482 -0.4531 0.5821 0.784 -0.3827 1.745 -0.5945 1.8419 -1.0142 0.4105 -0.0556 -2.1671 2.6046 -1.8849 3.0108 1.7846 -1.2439 2.558 2.7484 -0.9964 -1.7037 1.7754 1.4291 0.3967 -2.5253 -2.3605 -2.7265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00580CB400000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.351 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 13080567623031106032 10622 236 18059000809361275999 10928967 22 18337959965321861762 11069576 57 18197490946976528765 114674 6 18114746061230393968 12107183 9 18198643055270307713 13383661 66 17113574921020880290 13692114 37 17334492096193723576 14114206 34 17387136377348358216 14251757 5 17759527664558402028 14863182 85 18119251903200698228 14950920 106 17060336305826286771 150020 26 15983443779616352838 17138139 8 16833741549534727869 17809404 112 17975662083886758480 17974551 9 15119315472450306682 20028762 73 18125720338844103188 20775530 9 18261679190091521722 21285901 2 17242709113060308277 23379529 103 17838063607088207606 255183 313 17837734041758472928 3383291 50 17762889975063312617 3737641 26 18336841826800302196 404807 14 18267580209522952807 508706 21 17839180710279510358 56633871 153 18198912418132839659 70251023 43 18335424547246995306 86090 222 17387426841855248091 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.27 11.35 5.66 1.84 5.72 1.8 -0.04 -14.35 1.09 -4.73 1.82 1.04 -0.7 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1224.083 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 152 158 226 181 325 87 103 286 208 105 242 244 84 346 118 305 143 273 264 54 221 350 76 133 191 349 209 11 276 95 282 329 91 327 58 215 114 258 171 14 30 225 173 322 61 126 254 289 193 88 13 205 52 6 195 67 93 25 262 291 49 122 248 124 174 176 338 270 320 151 344 89 41 86 26 138 108 51 271 198 154 166 257 199 72 318 149 223 71 185 155 279 21 32 190 311 259 216 69 334 81 75 31 45 73 172 255 157 220 323 274 68 234 253 160 15 7 194 348 196 304 310 55 65 145 213 200 3 204 266 123 272 17 74 163 47 330 290 85 295 1 153 237 218 125 106 342 110 183 63 24 202 94 57 280 10 186 42 37 222 107 92 28 235 247 307 249 62 347 285 214 136 189 269 18 219 16 64 299 48 197 268 117 20 33 8 36 177 246 170 230 79 336 284 245 283 260 150 265 148 343 60 167 83 326 22 128 39 224 35 137 4 144 43 132 34 156 337 201 53 179 236 80 19 298 127 129 130 303 331 267 324 169 232 231 239 59 217 120 12 212 29 2 142 161 317 116 168 56 296 184 238 100 140 175 23 115 252 164 44 278 321 77 40 243 188 46 287 233 97 109 119 316 134 309 102 319 131 82 261 96 27 90 241 328 112 113 111 135 335 207 293 121 210 300 38 98 251 306 288 294 78 192 50 314 211 9 297 178 313 101 315 147 141 240 182 162 256 180 203 339 292 277 70 308 159 250 302 345 66 340 301 229 206 341 139 332 187 99 165 312 227 281 228 263 275 146 333 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.33 10 -0.31 12 -0.15 13 0.26 14 0.11 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.12 22 -0.15 23 -0.15 24 0.72 25 -0.15 26 0.56 27 0.29 28 0.57 29 0.28 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.37 4 -0.36 5 -0.57 6 0.03 7 -0.57 8 -0.26 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 9 donor 3 7 10 24 cation 5 2 3 19 20 26 rings 5 6 11 12 13 14 rings 6 11 12 15 16 17 18 rings 6 19 20 21 22 23 25 rings 6 7 8 10 13 14 24 rings 29 0 0 0 0 0 0 0 1 8