46867466 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 9 9 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 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 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 24 24 25 26 26 27 27 28 28 29 18 25 23 24 30 7 10 11 30 51 52 8 12 31 9 32 33 10 34 35 36 37 13 38 39 14 15 16 17 18 40 19 41 21 42 22 43 20 20 44 45 23 46 23 47 25 26 27 28 48 29 49 29 50 30 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 7 5 8 12 31 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 -0.5472 -3.9046 -1.6264 -6.5211 4.3389 -5.2708 3.9797 5.2424 6.2743 5.7873 3.6164 2.7585 2.2209 1.6461 2.746 1.1233 2.0258 0.5212 1.621 0.5086 -0.1695 0.7329 -0.3647 -2.5798 -3.7224 -2.3971 -4.6822 -3.3571 -4.4996 -5.5008 3.807 5.6004 5.1033 7.2865 6.2717 6.2019 6.0672 4.1231 3.6128 1.6405 3.6024 1.2607 2.871 1.6108 -0.3665 -1.0042 0.587 -1.5233 -5.5638 -3.1517 -5.9513 -4.4687 -2.6298 3.0385 2.2791 -1.1941 0.567 -2.8503 -0.7879 -1.6337 -0.6573 0.6898 1.6233 -1.3401 1.7973 -1.7385 -1.4505 1.6499 2.1064 -2.2473 -1.9591 -2.3575 1.8115 2.2684 2.1209 1.3447 1.7477 -0.0003 0.8056 -0.9424 -0.5395 -1.5217 -0.7851 -2.0403 -2.4788 -0.8894 -0.6866 1.5099 0.8333 2.5864 1.4652 -1.6595 -1.1447 1.412 2.2293 -2.0444 -2.7553 1.7079 2.5094 -0.3194 1.1445 -1.9668 -3.5563 -3.2032 -0.8825 -0.3667 1.0034 -1.1208 -0.3194 -0.145 -0.7837 -0.5359 0.0103 -0.4838 -1.0164 -0.079 -0.4785 -0.8202 1.3115 -1.3266 0.8676 -0.171 1.9607 1.2195 -0.8284 1.3656 0.5177 0.6352 -0.056 0.9564 -0.426 0.5865 -0.1047 -0.49 -1.8695 -1.4903 0.1465 -0.3338 1.107 0.1106 -1.5352 -0.8614 -2.1028 -1.9039 1.9065 -2.378 1.5396 3.0433 1.7246 -1.5162 2.415 1.5153 -0.9635 0.8729 -0.4083 0.3607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.10 02CB240A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.4383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16180711976205969055 108634 29 18337688476639577006 11007060 377 18263379117385195928 11513181 2 18127695932936394999 11578080 2 17097194057808941887 11796584 16 18269557152255735949 12467345 10 18413389855910550463 12788726 201 17769650902254009449 13402501 40 18409732867351450839 14117953 113 17543902408879998335 14787075 74 18411424994889128496 14931854 50 18407762538230234319 15001296 14 18267297810563387727 15297060 5 17917153792965557963 16114785 44 15830547162059935680 17492 54 18187378648642246100 17909252 39 18273217529422193043 18336668 15 18335422382688986196 18681886 176 18413666916188264968 20028762 73 18340486656676342686 20511986 3 18115578245477455509 20691752 17 17385725755580565289 208703 8 18058718247583695023 20905425 154 18411986896817593711 21857420 4 15187066683022041903 22393880 68 18409163277584565165 23559900 14 17911517593129219511 3004659 81 18335696157332718561 392239 28 18271531892914767992 404807 78 16879642702942231987 4280585 95 17548143229719307998 437795 51 17774434010417008272 439807 62 18336550512480621879 463206 1 18268430316646987075 484989 97 18117288153468011211 508706 21 18186806889531624251 6669772 16 17770772713362210776 6823239 73 18201707453641193227 9896288 288 17413876427902434080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.14 12.93 3.51 1.3 5.2 0.05 -0.33 -4.23 3.82 1.33 -0.28 -0.32 -0.12 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1272.846 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.3 Conformer RMSD 7 2010.09.10 1 Diverse Conformer ID List 6 2012.02.08 1 200 210 57 124 173 267 155 149 35 84 225 82 332 252 333 223 285 244 5 337 336 17 104 291 306 146 191 148 315 113 226 238 168 211 214 87 235 6 278 289 49 21 143 269 307 30 102 28 158 272 256 42 312 80 97 250 181 145 301 334 325 209 178 100 140 280 260 215 302 276 34 199 192 131 195 122 311 157 58 346 41 2 121 147 207 220 27 95 268 339 123 224 345 242 81 16 321 239 23 14 110 142 3 196 154 71 310 13 86 262 330 184 88 12 197 248 22 264 247 153 188 331 167 163 138 115 171 232 40 237 228 37 162 151 166 8 245 323 180 240 46 189 4 299 266 187 119 290 161 24 297 26 190 152 313 116 174 112 217 300 137 65 295 258 177 271 282 93 32 172 38 328 218 222 156 111 182 98 273 229 72 304 11 51 33 254 89 317 96 126 343 338 107 15 92 194 261 277 279 64 63 61 205 230 251 70 105 281 103 275 183 60 108 341 219 314 318 292 288 234 303 130 129 165 335 293 241 43 326 236 18 75 159 257 249 160 274 322 127 263 135 198 36 134 118 77 344 204 176 265 47 50 259 53 150 67 169 117 255 319 39 10 45 128 78 179 20 90 253 296 66 94 203 79 283 227 31 340 231 206 136 233 74 216 309 193 141 44 29 91 48 62 76 246 7 327 114 170 324 106 185 270 68 69 133 54 73 298 342 59 125 221 56 25 294 201 243 109 9 175 208 132 320 316 19 213 120 186 305 284 52 144 85 286 55 287 83 99 212 329 139 101 308 202 164 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.19 10 0.27 11 0.41 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.17 30 0.54 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.37 52 0.37 6 -0.8 7 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 9 10 rings 6 12 14 15 18 19 20 rings 6 13 16 17 21 22 23 rings 6 24 25 26 27 28 29 rings 30 1 0 1 0 0 0 0 1 2