52643219 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 10 13 7 8 11 13 28 29 12 14 16 9 30 31 12 17 21 22 11 19 20 32 15 15 33 28 18 34 18 35 36 23 37 24 38 25 39 26 40 24 41 42 27 29 27 43 44 1 1 1 1 1 2 3 3 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 14 6 33 15 13 28 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 -2.0788 1.2487 -2.7916 -5.6103 5.9035 -2.3857 1.5471 -0.0614 3.0278 -1.5024 -1.9901 -1.0432 -2.9046 -3.4207 -3.6453 -2.7464 -0.4221 -1.7645 -0.6777 -1.6388 3.5521 3.88 -0.3451 -0.8183 4.9286 5.2566 5.7809 -4.7449 5.4666 1.2469 1.0383 -0.8108 -4.0553 -3.7886 0.3383 -2.0452 -0.3043 -2.0026 2.8873 3.4826 0.2922 -0.5489 5.92 6.8561 1.6388 -2.09 0.9973 -0.0153 2.6954 -2.2222 -1.351 -2.3689 -1.1184 2.6253 2.1244 -1.936 0.6573 -1.7664 -0.4412 -2.9412 -3.0879 -3.3738 3.7605 2.7852 0.1416 -2.1633 4.3955 3.9159 0.3567 -1.948 -0.6882 -0.2295 1.6472 -1.9092 -0.3781 -1.3972 -2.5518 -3.1711 -3.4275 -3.9332 4.1404 2.4187 0.9561 -3.1491 5.2757 4.4227 -2.7616 -0.5362 1.6586 -0.6488 -0.7357 2.6988 -0.1472 -0.2477 0.5348 -0.8907 0.6069 0.3673 -0.8435 0.0005 0.5271 0.6914 1.0187 -1.3875 -2.0304 -2.2788 0.4218 -2.0406 0.3183 0.9644 -0.7774 -1.9937 0.387 1.0335 0.7446 1.9559 0.0922 1.4316 0.522 0.9127 1.0977 -1.5948 -2.7283 -3.1664 1.3678 -2.9964 0.0378 1.1909 -0.7575 -2.9163 1.3118 0.8028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0323459300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.5607 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.671 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.84 11.28 5.68 2.04 17.29 3.91 -0.23 -0.58 6.74 -1.81 -3.77 -2.84 -0.27 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.57 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.2 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 2 350 274 65 227 175 104 60 43 139 81 312 98 70 329 160 237 176 54 268 8 158 231 184 222 53 208 120 240 188 228 279 234 148 230 352 265 170 327 335 20 146 159 12 173 150 221 277 196 123 318 293 169 122 38 214 101 115 137 82 183 333 28 252 154 164 320 272 143 302 211 190 83 314 295 163 216 235 322 119 69 209 126 68 129 303 161 75 89 259 263 59 138 144 186 36 165 323 345 233 162 239 319 200 77 242 195 306 151 62 193 13 337 42 74 149 79 258 27 299 6 182 276 256 177 326 167 202 23 7 203 254 275 34 5 47 100 251 132 76 269 217 110 29 147 25 153 296 178 336 11 315 332 179 238 86 282 152 52 285 283 236 131 133 1 49 310 247 96 24 111 108 250 257 91 90 341 50 45 304 317 253 73 168 241 206 44 128 334 93 112 215 155 249 321 197 294 189 271 32 99 171 324 127 286 71 307 292 348 172 85 106 328 51 37 117 344 103 9 264 4 46 125 278 3 270 40 331 105 64 22 325 187 55 14 107 58 194 219 21 15 201 210 124 213 33 192 273 212 102 116 19 218 136 245 18 207 342 313 10 289 63 287 224 31 305 109 57 26 16 244 87 290 135 301 78 308 343 349 220 191 204 88 130 316 223 229 17 72 267 180 145 260 198 205 311 280 174 156 67 346 266 185 309 134 284 114 30 142 255 246 84 347 226 41 291 338 261 94 243 339 340 351 248 92 35 66 300 199 121 48 56 181 330 39 61 288 157 166 141 232 113 281 118 297 298 262 225 97 140 80 95 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.08 10 0.04 11 0.23 12 -0.15 13 0.33 14 -0.18 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.07 26 -0.15 27 -0.15 28 0.49 29 0.48 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.56 6 0.03 7 0.42 8 0.08 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 3 10 11 13 rings 6 10 11 19 20 23 24 rings 6 6 8 12 16 17 18 rings 6 9 21 22 25 26 27 rings 29 0 0 0 1 1 0 0 1 1