72678366 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 9 9 8 8 8 8 7 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 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 1 1 1 1 1 1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 33 34 35 35 36 37 37 38 39 39 39 40 34 36 21 58 22 24 28 39 11 16 22 17 18 24 15 20 52 11 12 13 14 41 42 15 19 17 43 44 18 45 46 16 21 47 48 49 50 51 20 23 25 53 54 27 26 55 29 28 56 28 57 30 31 32 33 34 59 35 60 36 61 37 62 38 38 63 40 40 64 65 66 67 68 69 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 16 7 15 21 47 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 6.2353 -7.2995 4.1024 2.2486 -3.8978 -0.3677 2.0869 -2.5822 2.1226 -0.2475 0.6563 0.4458 -0.4359 -1.6294 1.776 2.7293 -1.3158 -2.4481 -0.0107 1.0553 3.1043 2.7501 -1.2156 -3.7855 0.9662 -1.3188 4.1679 -0.2436 -5.0366 4.5345 5.1498 -5.5843 -5.6772 5.8831 6.4983 -6.7727 -6.8654 6.865 0.77 -7.4134 0.5838 0.326 0.5351 -0.9067 -2.2262 -1.5018 3.6325 -1.4898 -0.8281 -1.966 -3.4207 3.037 2.2469 3.5214 -2.0673 1.8427 -2.2523 4.3312 3.7774 4.8756 -5.0927 -5.2586 7.2629 -7.3641 7.9149 0.4931 1.6168 1.0341 -8.3386 -1.221 0.9428 1.1438 -3.4482 -2.2457 6.3807 -1.2416 -1.8783 2.459 -0.3524 -1.3666 1.0048 -0.8259 -0.2922 1.1418 0.0627 -2.0697 -1.5697 2.3072 3.193 0.1519 -2.3488 2.8299 -1.9909 4.5639 4.1983 -2.2025 5.0522 -1.7733 -1.773 -2.4935 -0.4931 -2.8469 -1.6346 -2.3554 -0.2863 -2.64 -1.9256 7.2033 -1.3597 -1.1797 -2.3979 -1.013 -0.0212 0.5362 -0.0885 0.1787 -2.2788 -2.9543 -2.4272 -1.445 2.8369 0.4085 -0.7958 2.1873 5.1733 4.5894 1.18 -1.5426 -2.8303 0.3505 -3.8483 -2.5821 -3.4757 -1.8175 8.2277 6.9246 7.2145 -1.1984 -2.8804 0.3812 2.7787 0.0633 -2.4132 -0.8521 0.8361 -0.5153 0.6543 0.3874 1.1764 0.3944 -1.0831 1.0988 0.7515 1.1488 -1.2174 0.9126 0.0004 0.1936 2.6279 0.293 -0.5201 -1.2151 -0.0777 -0.7971 -0.0522 -0.574 -0.4784 -1.3277 0.8949 -0.3967 0.1406 -1.6562 0.5663 0.3037 0.8413 -0.7092 -0.6018 0.9227 2.256 1.0263 -1.5584 -1.6642 0.7054 2.1695 0.5411 -2.278 -0.7946 1.3943 1.3933 0.8609 3.2599 2.9838 -0.7211 0.1047 -1.1944 3.723 -2.0726 1.8912 -0.8742 0.0837 1.3036 1.3235 -0.9651 -0.8715 -1.2382 0.4612 1.468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454FBDE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.151 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10815517 723 18200317602794354641 11297750 10 18272079458490416376 11331351 85 18202561800220552785 11386260 185 18339344367347755365 11421498 54 18188207585762897682 11991303 11 17683239166471313100 12422481 6 17917704713079196567 12788726 201 18116988892915319450 13008946 267 18125720338322695857 13590594 115 18409167684621918225 13690498 29 18270962332959393502 14068700 675 18261398814995775780 14294032 229 18051705347477805408 14675019 173 18410295813674757629 14849402 71 18265058105773201215 14918310 93 17774737423901317004 14955137 171 18408603690964939979 15021287 119 18413392055825570283 15081414 286 18265602350727472985 15198563 99 18267027162993710589 15439362 3 18051699042355226820 15444296 121 18411992347448233915 15664445 248 18194963170103584676 15684973 49 16906082809246892172 15840311 113 17703787059653364619 16087824 20 18193555559498204237 16728300 4 12749853698710759342 19302320 297 18268445564472277425 21987440 362 11355588773437102902 2260408 40 18058721554122248385 23559900 14 18265051508593145867 23576562 1 18269273637665555991 24180151 214 17240774960485100666 24180151 248 18342460357489227220 24771293 8 18057023921781896954 24771750 20 17466514820647610244 3103668 31 18191021206111783341 4144715 1 18261958578632401427 4173938 77 18339359785758309607 4394409 98 17393907467160483508 4516262 110 17760640770295753749 6058803 2 17769649030164992607 6700243 42 17985009011171168214 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 770.21 16.16 7.53 1.75 13.12 20.3 0 -21.38 0.85 -1.81 2.38 -2.02 -0.66 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1704.576 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 414 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 3 271 194 342 162 171 110 46 176 64 187 233 343 259 243 300 219 242 293 288 338 105 273 276 226 180 73 261 106 177 125 142 120 74 227 7 269 154 281 244 101 207 250 299 158 56 140 344 102 297 147 196 199 336 264 168 36 292 189 93 47 131 39 203 290 45 295 83 262 337 192 221 63 266 157 81 156 66 145 252 198 151 184 307 326 234 251 57 82 245 34 28 19 321 218 197 200 260 60 222 88 239 313 116 265 279 310 275 24 58 52 228 136 258 50 92 274 286 334 98 280 71 75 12 150 15 332 220 11 30 301 312 174 132 304 85 302 152 139 159 256 41 186 103 331 108 215 141 210 9 16 13 303 298 114 284 173 55 69 235 341 237 113 118 217 20 238 96 248 191 6 247 308 306 22 309 14 48 333 67 209 18 35 70 155 185 61 169 350 315 278 311 320 21 254 49 99 87 272 129 211 229 40 270 325 246 53 2 285 267 117 225 317 257 121 249 148 134 216 319 90 122 149 291 51 282 89 119 170 318 42 202 123 164 133 166 97 253 223 205 328 322 78 167 54 206 130 263 5 128 208 112 330 115 345 183 283 160 190 153 59 79 232 107 146 214 224 137 346 100 178 95 26 335 38 347 29 161 25 323 43 241 305 124 37 230 339 138 104 76 212 201 314 231 340 289 80 268 255 109 296 213 84 181 10 172 287 23 91 179 316 195 324 86 294 236 182 277 27 329 135 17 111 327 31 94 349 144 126 8 44 4 33 188 62 163 32 68 127 165 348 193 72 175 240 65 143 77 204 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.19 10 0.18 11 0.3 12 -0.18 15 -0.33 16 0.48 17 0.3 18 0.3 2 -0.19 20 -0.15 21 0.28 22 0.54 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.09 28 0.08 29 0.09 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 0.19 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 -0.15 5 -0.57 52 0.27 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 8 -0.66 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 9 12 15 19 20 rings 6 19 20 23 25 26 28 rings 6 27 30 31 34 35 38 rings 6 29 32 33 36 37 40 rings 6 7 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings 40 1 0 1 0 0 0 0 1 1