51214462 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 16 8 7 7 7 7 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 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 9 17 12 7 12 25 5 13 15 6 18 8 9 23 10 11 24 14 26 27 28 29 30 31 13 32 33 16 34 18 19 17 35 36 20 21 37 22 38 22 39 40 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 7 3 8 9 23 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 -2.575 -0.1039 -1.4605 2.1979 3.1708 4.2629 -2.6739 -3.9389 -2.6602 -3.8772 -5.2248 -0.2703 0.8249 -2.7078 2.6329 -2.6742 -2.6019 3.9607 2.0148 4.7458 2.8089 4.1492 -2.6511 -4.0001 -1.4777 -3.0334 -4.7876 -3.7766 -5.3711 -6.1016 -5.2048 0.6884 0.854 -2.7629 -2.7009 -2.5634 0.9768 5.7867 2.3742 4.739 1.7497 -1.0176 -1.2209 -1.4081 -2.2595 -1.5411 -0.695 -1.3471 0.8193 -2.8786 -0.8655 -1.3373 -1.9268 1.6102 -0.1144 2.9984 3.2156 -0.2233 1.0975 0.9339 2.2444 2.1663 -0.9829 -1.0811 -1.4489 -3.2807 -3.3284 -3.2101 0.2108 -1.3651 -1.0774 -1.69 -3.0123 1.2175 3.797 4.165 1.159 0.8829 3.2155 3.0764 -1.5144 -1.4533 0.4206 0.252 -0.1129 -0.3504 -0.1713 0.451 -0.0794 0.3604 -0.2337 -0.2791 0.5892 1.0475 0.261 0.7285 -0.6299 -0.1289 0.5618 -0.2342 0.453 0.0626 -1.2321 1.5147 1.4106 0.93 0.7715 -0.6787 -0.1008 0.1923 -1.3082 1.6492 0.4519 2.0548 1.4583 -1.1451 0.8671 -0.5364 0.6772 -0.0122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030D787E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.5046 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18260835946356679946 10498660 4 18260258638227621037 10670039 82 18261971738185492724 11615756 256 18411420570640459320 12107183 9 17831576470850630434 12633257 1 18046338630853144864 14223421 5 18409447002923412439 14251751 93 18410289185970468792 14341114 176 18409455786290054659 14787075 74 17972595760626530827 15196674 1 18411982434067173744 15375358 24 8070037657078707331 17492 89 18412263908796620586 19930381 70 18123185976952273465 20510252 161 18408882962444014971 20681677 76 18336822013767512551 21623110 236 18410862083585463049 21652331 79 18339923817631642569 221357 26 18342741827474144660 22182937 141 18269559334431223841 22749437 52 18339069415640785768 23227448 37 18268430144674410301 23557571 272 18410859867387255855 23559900 14 18409442600724508339 350125 39 18411421708621812704 46194498 28 18059871583804252214 469060 322 18264497358774506841 474 4 17910951336430892217 5104073 3 18411696552675401866 5281201 14 18272658913581299126 5283173 99 18187912960149494125 6287921 2 18260561042838597132 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 430.81 10.29 3.64 0.99 3.27 1.31 -0.19 -0.56 -0.1 -2.03 0.19 -0.54 0.34 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 902.669 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 245.7 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 104 206 154 290 74 133 172 303 248 307 20 56 276 314 15 90 41 317 176 262 238 274 220 222 112 261 207 232 270 174 36 23 236 142 291 70 19 25 145 87 137 202 84 239 123 180 177 217 265 275 140 281 153 122 285 63 251 315 304 94 214 97 134 298 99 33 59 121 126 259 13 169 109 186 289 310 151 224 208 313 225 294 66 86 157 300 93 113 136 240 45 62 255 148 89 75 280 144 311 71 24 192 16 245 203 201 22 247 149 30 269 152 119 147 61 210 221 182 29 111 212 271 258 53 252 57 34 263 31 73 105 21 141 204 272 2 293 49 185 302 167 267 58 211 82 100 80 184 129 277 306 102 162 39 43 181 308 227 213 139 235 103 189 98 295 243 64 284 76 143 316 108 27 279 256 242 92 116 155 106 110 135 118 219 188 161 3 35 191 249 11 241 299 173 160 288 205 91 297 69 67 292 124 233 7 117 230 127 40 266 237 301 170 138 26 318 283 55 175 78 156 42 60 244 85 5 68 273 12 101 32 226 131 47 260 183 114 132 14 128 72 196 198 146 296 171 257 48 77 6 37 246 17 158 253 150 96 51 268 179 312 165 305 278 159 309 194 168 163 88 199 83 130 264 282 28 250 218 229 187 164 197 216 286 195 38 65 52 200 8 231 4 234 79 215 287 54 125 228 9 120 95 166 209 50 223 115 254 190 18 81 178 107 46 193 44 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.08 12 0.57 13 0.32 14 -0.15 15 -0.15 16 -0.15 17 -0.11 18 0.23 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.37 3 -0.73 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 5 -0.42 6 -0.23 7 0.48 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 donor 3 8 10 11 hydrophobe 5 1 9 14 16 17 rings 5 4 5 6 15 18 rings 6 15 18 19 20 21 22 rings 22 1 0 1 0 0 0 0 1 2