44528705 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 70 71 72 73 74 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 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 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 32 34 34 35 35 36 31 33 7 22 20 11 13 14 9 19 20 8 9 21 11 37 38 39 40 17 18 20 41 42 43 15 16 26 44 15 45 46 16 47 48 49 50 51 52 23 53 54 24 55 56 22 57 58 27 28 59 60 25 61 62 25 63 64 65 66 29 30 31 67 32 68 34 69 35 70 33 33 71 36 72 36 73 74 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 7 3 8 9 21 3 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 70 71 72 73 74 -2.1172 -2.5594 -2.3338 -3.5913 1.6365 -3.4099 -2.1711 -0.7761 -3.2977 -3.2863 0.3243 4.4719 2.0339 2.6369 3.3789 4.0045 -4.059 -1.7984 -3.5512 -3.4447 -2.2681 -2.4082 -3.8388 -1.58 -2.3543 5.8083 -2.1647 -2.4594 6.7115 6.1343 -2.2524 -2.547 -2.4435 7.9409 7.3635 8.2669 -0.6653 -0.6538 -3.1409 -4.2699 -3.7419 0.1943 0.2688 4.6051 2.1011 1.2985 2.3324 2.7246 3.6624 3.2742 3.895 4.7353 -3.7461 -5.131 -1.2676 -1.3384 -3.5819 -4.5097 -2.5773 -1.451 -4.289 -4.3503 -0.5111 -1.8982 -2.2302 -1.9366 -2.017 -2.5435 6.4687 5.4566 -2.6956 8.6439 7.6153 9.2234 3.3694 6.1048 1.0249 -3.6443 0.5269 -1.3533 0.7759 0.1773 -0.1749 -2.9137 1.1247 0.5666 0.7212 1.0866 0.0503 0.4296 -4.1671 -3.0364 -1.0335 -2.6788 2.1212 -0.1357 -4.5003 -3.3743 -4.6233 -0.1082 2.1628 3.3001 0.4397 -1.2765 3.383 4.5206 4.562 -0.1808 -1.8971 -1.3492 -0.0329 -0.7829 -0.4241 0.3319 -2.1112 1.2827 2.1154 1.642 1.7899 0.2816 0.9084 2.1731 0.242 -1.0386 -0.6186 0.8843 -5.0324 -4.0304 -2.1134 -3.8164 -1.9386 -0.5136 0.2036 -0.666 -3.7177 -5.4375 -3.5243 -2.5263 -4.7957 -5.4974 1.249 3.3139 1.3482 -1.7582 5.4299 0.2452 -2.8108 -1.8333 3.5338 1.8613 -2.4021 -1.7063 -0.9379 -1.3788 -0.9897 -0.7225 -0.5125 0.5183 -1.1848 -0.1946 0.4632 -1.8571 0.7541 -1.6521 0.9312 0.852 -2.7937 -0.9525 -0.2498 -3.2287 2.4046 2.3245 2.737 0.0466 1.1406 -0.9704 0.9575 -0.6418 1.8104 -0.3008 1.0897 1.1797 -0.4196 0.4912 0.346 -1.2365 0.5345 -0.5765 1.1017 -2.2632 -0.7206 -0.0056 0.7073 1.1452 -2.8959 -1.7249 1.7964 0.6545 -1.9516 -2.3324 0.3321 0.7418 0.6222 0.2307 -3.4075 -2.9066 -4.2558 -3.2239 3.0276 2.6512 2.5137 2.9435 3.812 2.2224 1.7106 -2.0526 1.5021 -1.337 -0.8778 1.8896 -0.9503 0.6655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.17 02A7744100000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.5818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18270419212848995665 10816530 145 18341048502522806832 11007060 377 18198343940166403873 12717326 25 17981625770874775378 12788726 201 18339347601025533867 13560911 23 18339909452079660600 13782708 43 18342171181789116286 14400156 147 17031941650252126318 14844126 61 18060410322525807397 14918310 93 9979130735406869789 15448158 6 17462847910788689819 15463212 79 18194677060361477857 16112460 7 18117835504532587090 17627616 140 17459450183767256714 18603816 31 17676201339119088744 19311894 1 18260270712029140336 21796203 349 17619095131344031319 22956985 138 17405971329423148565 23569914 2 7995995273773376438 32027 91 17687184605752007771 3418910 222 18265334083715064948 4073 2 18341047420749236534 4144715 1 18342178835336552184 42626532 9 18339641256123509752 4408954 64 17397601722628076803 4616759 239 18339060641671018688 484985 159 18186524315038309835 5080951 261 17988924444469688338 57527306 92 18060701681272090817 6009941 240 18057882451711766920 70634741 139 17750794536020173046 9896288 288 18266188223380568825 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 722.9 15.7 7.59 3.04 52.75 2.28 0.25 -8.09 2.14 -17.31 7.22 -4.1 -0.37 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1517.561 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407 Conformer RMSD 7 2009.12.17 1.2 Diverse Conformer ID List 6 2012.02.08 9 139 107 117 341 240 214 356 181 166 342 323 285 297 148 87 288 237 345 159 119 163 164 217 358 274 309 307 157 108 303 260 129 128 37 182 64 347 212 272 227 228 160 269 65 339 17 275 13 180 122 226 158 198 224 340 97 39 36 193 316 359 152 219 251 333 143 169 200 202 322 131 271 11 223 287 258 73 44 176 298 56 292 99 141 89 267 79 299 171 234 337 175 106 250 121 209 76 213 16 317 146 289 350 215 80 45 308 71 311 103 306 244 172 301 232 69 279 74 203 239 216 189 242 54 111 144 282 91 130 233 205 135 283 207 286 192 335 123 262 314 85 8 259 245 291 126 338 173 133 15 90 238 140 138 296 118 6 116 93 132 326 102 142 293 284 355 105 191 84 315 319 62 110 321 313 92 261 199 165 353 276 280 77 354 60 114 168 68 194 300 153 190 230 229 53 22 136 222 348 96 210 332 195 155 351 185 178 4 67 253 310 109 14 41 334 268 27 177 273 161 218 179 31 324 112 57 184 95 137 188 252 72 94 78 48 162 49 208 247 320 86 197 40 241 206 21 343 19 248 149 249 70 328 246 115 290 63 47 5 349 357 221 254 183 167 23 277 34 124 294 7 225 281 312 32 304 186 30 134 55 278 83 220 264 302 2 46 327 295 266 59 35 236 257 243 145 18 98 305 120 113 196 154 336 75 38 125 255 263 174 25 100 270 50 231 10 82 24 26 329 147 1 156 151 318 344 29 352 43 187 88 81 101 33 235 330 42 28 204 201 52 66 3 331 20 325 61 150 256 211 51 346 170 104 58 265 12 127 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 0.06 11 0.27 12 0.14 13 0.27 14 0.27 19 0.3 2 -0.18 20 0.57 21 -0.14 22 0.28 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 0.18 32 -0.15 33 0.18 34 -0.15 35 -0.15 36 -0.15 4 -0.57 5 -0.81 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.42 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 cation 6 10 17 18 23 24 25 rings 6 21 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 6 3 6 7 9 19 22 rings 6 5 12 13 14 15 16 rings 36 1 0 1 0 0 0 0 1 1