71289082 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 8 8 8 8 8 8 7 7 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 17 12 13 10 26 11 27 13 28 14 30 15 9 15 23 16 34 35 10 13 18 11 19 12 20 14 21 22 24 25 16 17 29 31 32 33 1 1 1 1 1 1 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 9 7 10 13 18 3 1 10 2 9 11 19 1 1 11 3 10 12 20 1 1 12 1 11 14 21 3 1 13 1 4 9 22 1 1 16 8 15 17 29 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 1.6073 0.0619 1.0323 1.4416 4.4077 -2.7628 -1.1203 -4.1578 -0.0973 0.8175 1.7753 2.5275 0.7329 3.4313 -2.3827 -3.257 -4.0574 -0.6138 1.4228 2.4806 3.1419 0.0658 -0.8784 2.8685 3.9591 -0.5393 0.5622 1.5873 -2.6322 4.974 -4.6944 -4.6966 -3.3879 -3.6154 -4.7615 -1.0387 2.2169 1.7804 -1.8905 -0.8515 -1.2404 0.143 -1.0417 -0.1569 1.0478 1.3154 0.0235 -1.3687 0.1741 -0.4318 0.0458 1.2731 -0.398 0.8332 2.1113 -0.2821 -2.1621 0.7625 0.0859 1.1328 2.0003 2.586 -2.8369 0.2936 -0.7333 1.0618 1.6258 2.0936 -1.8263 -0.7397 -0.4815 1.6078 -0.9757 1.7252 -1.3843 0.9464 0.0687 -1.4243 1.047 1.3135 0.1503 -0.198 0.6027 -1.4163 0.102 -1.0505 -0.6328 1.9853 2.2038 0.4156 0.6593 0.2462 -0.6988 -2.3512 -1.3962 2.3407 -0.7003 1.5572 -1.9161 -2.1659 0.2339 -1.4494 -0.3514 -1.7844 -2.1881 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FC8FA00000007 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 29.7882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.104 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18060699472593225197 10498660 4 16878215450722321503 10610426 29 16128662912058594482 11471102 22 9727639405481759327 11769659 78 16056607534091961430 12932764 1 18341037597784419123 13380535 21 17748827397779984651 13464514 151 17676773063163142268 13549 16 18333739004822707540 13705890 14 17489587904472669444 15775835 57 15068617206026044133 16945 1 18260832609129992216 17041 50 17988915661530807049 18186145 218 18262247706380717232 19862831 5 18412547582859000477 201361 129 14057265481248199892 20233049 118 18343292639681351249 20361792 2 17275107236436700217 20645477 70 17773862268337691645 20671657 53 17489594471367109484 20711985 344 17773040756536208321 20820808 20 17748828492674677234 21501925 9 11095879372005153269 22112679 90 18052545365786913626 22620623 9 17058391183968024972 231179 274 15140954058610776375 23382010 3 18261396718803763006 23402539 116 18130239159677010038 23526113 38 18269838777645622128 23557571 272 17753890824871864987 23559900 14 18334867143230437604 25 1 17675928672524189899 2748010 2 17974574902730248698 276578 36 12684810013604565888 298252 57 16950850305444473722 3060560 45 18114731737261364390 347723 3 18335708191561913680 8030462 33 18335688456403466475 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 304.67 6.84 1.79 1.59 3.43 0.29 -0.12 -0.76 4.6 -0.14 -0.59 -0.49 -0.02 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 607.544 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 176.7 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 7 232 269 215 301 287 234 19 285 270 186 152 51 300 120 291 255 58 86 283 226 62 295 151 27 107 211 144 293 239 245 145 141 256 224 101 246 93 250 200 235 205 290 274 34 259 260 59 29 216 63 97 248 24 161 297 123 48 125 129 122 45 310 240 249 191 4 102 201 69 91 103 311 46 78 165 244 253 6 193 18 209 198 309 155 104 179 47 218 5 56 243 299 70 32 227 11 26 219 111 210 9 132 116 12 286 185 181 85 135 213 306 115 38 28 252 292 268 17 113 281 40 55 117 189 266 105 2 188 174 166 88 92 142 169 307 275 298 1 31 44 149 164 84 114 171 273 264 10 172 100 137 16 278 83 242 61 261 254 131 277 98 170 204 184 247 72 136 207 177 208 25 195 183 212 14 75 296 71 112 110 180 225 119 231 294 303 190 196 194 271 106 139 304 178 109 282 262 87 203 90 182 89 43 42 22 217 173 276 146 15 118 223 241 13 148 156 251 77 41 279 221 284 60 20 57 64 258 237 192 126 265 233 121 238 175 99 229 236 124 68 160 65 157 138 50 168 140 134 308 3 197 220 76 35 305 167 67 199 147 263 108 94 133 228 202 36 289 128 80 8 158 74 214 66 187 49 130 272 81 79 267 153 23 222 54 302 73 257 52 127 230 33 162 95 150 21 154 176 39 82 159 280 37 30 206 143 96 163 53 288 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.57 16 0.33 2 -0.68 23 0.37 26 0.4 27 0.4 28 0.4 3 -0.68 30 0.4 34 0.36 35 0.36 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 -0.99 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 6 1 9 10 11 12 13 rings 17 6 3 3 0 0 0 0 1 2