4844594 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 9 1 1 1 2 3 4 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 23 23 23 24 24 24 26 28 28 29 29 30 22 23 9 9 22 26 30 25 27 14 15 16 17 24 27 46 25 27 47 13 14 31 32 15 33 34 35 36 37 38 17 18 19 20 39 21 40 21 41 22 25 42 43 26 44 45 28 29 48 30 49 50 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 0.0941 -5.6465 -6.876 -0.7602 8.2087 2.0771 4.8427 -5.881 -5.7641 5.9747 3.6933 -7.7671 -7.9067 -6.7285 -6.4758 -4.6703 -4.5944 -3.5086 -3.3569 -2.2712 -2.2223 -0.9045 1.3991 7.2907 2.3984 8.0185 4.8381 8.5294 9.0952 8.874 -8.7115 -7.3836 -8.3314 -8.5518 -6.1598 -7.209 -6.4587 -5.9369 -3.5545 -3.2679 -1.3831 1.6819 1.4396 7.8513 7.2063 5.8806 3.8267 8.5084 9.6006 9.1142 0.6166 2.8998 1.0812 2.549 0.4891 -0.9564 -1.138 -1.1775 1.6551 0.798 0.6799 -2.445 -2.0205 -1.4694 -1.6635 -0.523 0.8659 -1.2734 1.5046 -0.6348 0.7403 1.419 1.1547 0.3451 0.1607 -0.3001 0.0044 -1.5426 -1.5389 -0.2805 -2.4035 -3.4711 -2.8044 -1.1369 -1.9312 -0.5651 -0.9171 -2.5548 -2.3564 2.5847 -1.2399 1.3911 2.0632 1.2207 -0.3551 1.7222 1.6229 -2.3599 -2.3517 0.1994 0.0469 0.1901 0.1745 -0.8672 -0.9637 0.9673 1.4674 -0.1107 0.1035 0.8685 0.5648 -0.7157 0.7358 -1.2643 1.132 -0.1853 -0.0821 -0.3677 -0.1615 -0.4472 -0.3424 -0.4273 0.019 1.2522 0.5716 0.1084 1.0112 -0.058 -1.3553 -1.8647 -1.2653 -0.7694 1.3691 0.8072 -2.0787 -1.6506 1.9329 1.4735 -0.4526 -0.0805 -0.6027 -1.0135 0.6314 1.5959 2.0904 0.4587 0.2092 0.6483 -1.8565 -2.8021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049EC3200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1195 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.108 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18259984860364632424 10429389 143 12540694829929341582 10533779 47 16343436058904951694 11315181 36 13767923512548329543 11524674 6 16917342650065397886 12082328 90 18411417306391175804 12089408 11 18040997324605642480 12539745 222 18060424621389859809 13673619 4 18343862230029038240 14150023 24 12895079500361551805 14251764 18 18040995146392643906 14344974 204 17559384971187276679 14344974 52 11386368162869402979 14429380 56 15574719114979881566 14444916 359 17846502534571795686 1454969 45 17603585219060033562 15301273 46 17917990560459266756 15352257 5 17988924458077588438 15461852 350 17676203576496480087 15510794 2 17847063272732259189 1577012 14 18040710329641057872 15979999 66 16298383595536074364 16991971 28 18260551147397080956 1754911 235 15430036561423932982 17899979 19 15936407848964613799 1818759 1 18334861640438802315 20105231 36 18060703884369170654 2026 5 17987802896388921702 21150785 3 16515402976334652394 21267235 1 18335983151052189369 21792934 111 11242241980051387036 23389318 12 17167863084598789750 23576562 1 14852180592498255910 246663 6 18343585157446280322 328311 84 17775284963585886608 3383291 50 18261670480478952195 4461854 278 18342746260076813711 5028188 123 18409736141045348444 5470011 282 16443060608701131026 5937810 71 13334999588073026655 636775 8 18041003985699583443 9831232 110 18202286867174918302 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.38 33.28 2.3 1.22 47.37 0.42 -0.09 -17.24 -4.75 -4.69 -0.26 1.92 -0.35 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 151 17 153 107 317 110 270 133 231 207 323 250 271 198 47 35 338 321 144 330 66 269 218 341 186 284 15 259 46 123 331 58 179 208 217 306 33 171 90 327 65 80 165 299 340 145 128 182 67 111 287 183 9 157 235 288 13 200 209 261 51 248 41 12 282 314 116 264 256 87 23 83 335 227 99 240 239 195 18 10 184 201 29 130 113 140 342 126 236 334 339 192 190 224 315 137 6 149 252 124 95 243 92 297 71 28 221 316 158 125 237 105 262 181 246 85 196 223 117 54 76 258 322 169 279 135 346 150 310 79 296 305 159 146 42 53 234 311 62 19 34 328 131 263 257 254 291 49 213 37 233 57 134 167 301 206 238 26 59 244 100 332 86 7 56 170 333 1 141 142 242 202 298 216 22 127 290 32 81 281 191 329 89 36 214 295 212 148 112 60 303 274 78 325 25 139 210 82 16 255 74 193 251 48 163 84 226 94 143 69 63 14 147 24 106 344 232 152 318 38 164 8 345 122 155 75 336 160 96 180 161 253 61 88 11 72 98 320 39 245 68 266 52 174 228 20 156 293 225 121 70 313 199 229 172 115 220 205 215 136 302 187 222 3 308 280 31 166 275 300 241 286 5 138 185 230 285 103 278 276 120 289 197 173 118 175 132 283 30 260 55 101 129 204 4 304 267 108 102 176 309 177 188 324 93 268 43 154 97 249 189 119 294 319 247 292 104 265 64 194 77 44 50 219 114 312 273 337 27 307 343 21 45 40 162 326 73 203 272 211 168 178 109 91 277 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.43 10 -0.73 11 -0.49 14 0.37 15 0.37 16 0.1 17 0.13 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 0.09 22 0.63 23 0.34 24 0.48 25 0.57 26 -0.04 27 0.69 28 -0.15 29 -0.15 3 -0.52 30 -0.01 39 0.15 4 -0.57 40 0.15 41 0.15 46 0.37 47 0.37 48 0.15 49 0.15 5 -0.28 50 0.15 6 -0.57 7 -0.57 8 -0.84 9 0.91 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 13 1 10 donor 1 11 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 5 26 28 29 30 rings 5 8 12 13 14 15 rings 6 16 17 18 19 20 21 rings 30 0 0 0 0 0 0 0 1 5