62883673 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 16 8 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 16 16 17 17 18 18 19 19 20 11 15 12 14 34 14 15 10 12 27 8 15 28 11 12 21 10 13 14 22 23 24 25 26 16 17 18 29 19 30 20 31 20 32 33 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 7 11 12 21 3 1 9 10 13 14 22 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 -4.023 -1.6285 0.3634 2.4691 -5.3128 -0.8334 -4.1045 -3.1933 1.2663 0.5679 -3.4033 -1.8175 2.5854 1.4567 -4.5936 3.0002 3.3829 4.2127 4.5952 5.0101 -3.3836 0.619 0.6556 0.9999 -4.1897 -2.5114 -1.1036 -4.3135 2.3898 3.0998 4.5361 5.2186 5.9546 0.4926 0.4184 -1.4648 2.5407 2.6369 -1.8121 0.652 -0.7764 0.3149 0.5147 0.3306 1.3591 -0.2776 -0.232 1.9936 -0.9206 -0.7934 -0.3568 -1.4797 -1.0431 -1.6046 0.7193 0.0994 -0.7053 0.9862 2.0606 1.9288 1.6094 -1.46 -0.7015 0.0832 -1.9161 -1.1368 -2.1379 3.4931 -1.5427 0.6859 -0.9535 -0.1141 -0.9772 1.243 0.7269 0.9672 -0.0531 1.3037 -0.1127 0.9378 -0.1297 -0.3593 -0.5526 -1.3373 1.0077 -1.4076 0.9377 -0.27 1.9671 -0.839 1.6526 2.0685 0.1844 -0.3841 1.4491 1.4481 -2.2317 1.9589 -2.348 1.8221 -0.3247 -1.15 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BF875900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.1395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 14634867574235043583 10670039 82 15502646066848016415 11089746 13 12396292694640059795 12363563 72 18337681832002994580 12553582 1 18189351099313978754 12916754 54 18411139182111279123 13544653 18 17774723069656434552 13899415 180 18335128791594040644 14178000 29 18342183232897129940 14178342 30 15194746531492347843 1420 369 17560804329176595551 14251751 18 18131344246035511143 14341114 328 13183015224481643774 146900 427 14404606788258052130 14848178 5 18131627868084315663 15238133 3 13768463393763133413 15788980 27 17775565316943143427 15848700 24 18408605829879596504 16752209 62 17750515079351141264 17349148 13 18059861661807513402 17357779 13 18337667516871975804 17834072 14 18201719526905161336 1813 80 18342462513113982012 18186145 218 18040439918800970433 18222031 100 18342461409502565422 193927 3 18272098205337081407 20369508 70 18187079572773492698 20626108 58 18341888593497582026 20645477 70 18337958986200303506 20671657 53 18408328769728735920 21069387 34 18343589555128567275 21503847 285 12107788497412501334 21864079 5 13334730254393315279 221357 26 17967527978685258029 22620623 9 18121227476234124276 23402539 116 18337952281577032320 23402655 69 15140970538965020394 23559900 14 18335979877975990753 2637199 183 13045944590483191696 2916195 48 11603124802420732366 312423 11 18339094777696696097 32948 21 17313098622850628567 427121 178 10663820789002921460 5161694 15 17967818266438838211 5281201 14 18260547861594235557 5283173 99 17895189953300680508 57100710 210 16486692455052188952 6049 1 17315095456532021569 6442390 28 9655280558623251212 960060 61 17894918421056747502 9709674 26 18190465046274114875 9971528 1 18413388731082721408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382 11.39 2.11 1.44 3.06 1.14 0.14 -6.79 2.39 -0.48 0.62 0.08 -0.15 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 790.289 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 315 168 234 292 310 95 6 277 142 72 163 293 43 271 313 147 247 250 133 311 203 208 172 179 278 20 218 265 295 15 256 60 204 210 24 275 240 342 242 228 245 201 350 349 106 202 258 300 189 58 352 160 28 166 307 85 298 75 304 235 14 225 339 264 34 323 288 328 274 109 134 259 197 164 41 116 130 13 284 251 231 343 153 54 149 316 192 270 287 96 145 67 104 326 89 317 331 169 100 17 233 341 320 108 213 51 329 279 99 22 64 321 266 248 237 246 123 127 286 199 261 101 332 180 211 46 191 346 156 348 150 120 207 198 151 327 252 322 340 10 128 39 113 122 319 59 176 175 244 98 78 337 184 11 117 309 110 102 135 257 5 21 232 351 97 280 29 119 141 38 107 94 144 155 215 80 230 50 129 253 344 196 276 9 61 2 146 154 162 92 126 178 220 302 209 112 91 65 73 241 291 82 62 132 124 294 157 56 118 221 111 223 186 254 93 18 255 303 214 283 36 47 194 131 30 281 26 226 25 282 312 238 63 200 136 49 212 219 324 330 33 83 90 216 290 79 263 314 66 347 167 185 229 299 182 171 187 262 222 268 165 267 44 260 76 306 32 308 103 161 81 137 305 139 68 37 52 70 115 45 23 236 77 57 140 114 69 285 31 42 12 336 105 177 16 152 8 345 269 48 333 193 88 84 87 121 334 138 289 86 71 183 318 243 206 27 174 195 272 227 170 40 338 143 35 53 158 55 249 239 217 190 273 159 125 148 173 224 188 3 181 325 301 7 4 297 335 74 296 19 205 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.37 10 0.3 11 0.23 12 0.57 13 -0.14 14 0.66 15 0.77 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 27 0.37 28 0.37 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.57 6 -0.73 7 -0.73 8 0.36 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 3 4 14 anion 5 1 7 8 11 15 rings 6 13 16 17 18 19 20 rings 20 2 0 2 0 0 0 0 1 4