5308146 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 17 8 8 8 8 7 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 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 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 21 21 22 24 25 26 26 26 27 27 27 28 28 29 29 29 30 30 31 31 32 33 33 34 32 18 23 27 24 25 23 12 15 21 13 18 49 19 20 23 22 25 11 12 18 35 14 36 37 38 39 16 17 40 15 41 42 43 44 19 45 46 20 47 48 50 51 52 53 22 54 55 24 26 28 56 57 58 29 59 60 30 31 61 62 63 32 64 33 65 34 34 66 67 1 2 1 1 1 1 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 10 11 12 18 35 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 -4.2452 3.4222 -4.1621 0.7208 -3.6322 3.9688 1.5195 -1.9509 0.9849 3.663 5.154 3.1813 0.5467 5.9497 5.3956 0.0512 -0.6328 2.878 -0.8631 -1.5362 3.4664 2.2085 -3.2794 2.0527 0.1486 2.9631 -5.5468 -1.2844 -6.3713 -1.9865 -1.9739 -3.3779 -3.3653 -4.0672 3.4838 5.3448 5.5107 2.1289 3.2341 1.0493 5.9169 7.0023 5.9664 5.5593 -0.509 0.8958 -0.2723 -1.2286 1.178 -1.26 -0.3051 -1.0152 -2.401 3.2968 4.1926 3.9487 2.5745 3.0904 -5.8446 -5.7031 -6.0723 -6.2103 -7.4371 -1.4724 -1.4482 -3.9022 -5.1513 4.6731 -3.7756 -2.1275 3.6977 -2.59 0.83 -2.5038 -2.4182 1.8739 -1.436 -1.7249 -0.4085 -3.5702 -0.4243 0.5683 -3.7653 -3.3136 -2.7019 -2.6274 -2.1842 1.8201 2.4245 -2.3944 3.532 2.6662 4.5067 -2.0854 2.6024 -1.7809 3.5576 1.5847 3.4951 1.5223 2.4775 -1.0508 -2.2538 -2.378 -0.1837 -0.8386 -4.4921 0.0229 -0.6347 1.5004 0.1838 -4.7078 -3.8541 -3.079 -4.2325 -1.5768 -2.8463 -1.6863 -1.2205 -2.0968 1.3896 2.633 4.0665 4.8599 5.3725 -3.0552 -1.3042 -0.8216 -2.5431 -1.7421 4.361 0.8288 0.7309 2.4157 -1.4592 -0.2788 -0.2701 -0.3426 1.9045 0.2678 -0.7052 0.3085 0.9684 -0.6811 -0.518 0.3494 -0.628 -0.5198 0.503 0.8107 -1.5748 -0.5229 1.263 -1.0786 1.2204 0.6851 0.7427 -0.1108 0.3368 -0.7211 0.0935 0.2583 -1.1389 -0.4767 0.9177 -0.5524 0.8421 0.107 -1.6944 0.4253 -1.3236 0.1623 1.3599 -0.9456 -1.5215 -0.2988 0.4108 1.5184 0.8631 1.5039 -2.5832 -1.6499 -0.9354 2.2594 1.3344 -1.1034 -1.7421 2.2154 1.3523 -0.9014 -1.6815 -0.0643 0.5076 0.8455 -1.5742 -1.9083 -0.897 -0.9998 1.4961 1.3565 0.0568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050FEF200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 45.9585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18265611172748554505 10864689 126 17691134734090731301 12422481 6 18195836105131551819 13122387 1 18268431222489239818 13402501 40 18195252113563796608 1361 2 18122057602991553565 14117953 113 18268991071465769508 14725015 67 18337380642920920739 14790565 3 16752127034746698004 15264996 44 17986972901608939868 15320467 1 18339361975832719582 15483637 11 18338515244837420149 15484559 13 17760906469361843645 15927050 60 18195521503262477253 15968369 153 18058708269893883459 17627616 140 18045778992520319851 20764821 26 18339375083998995528 20775438 99 17765399121138338183 21133410 90 17203319009662086648 325973 47 18338519758415466537 3298306 158 18121495752517871173 338550 245 18339083795080243668 373842 8 18266744769426695699 463206 1 18052535465428769252 508706 21 18408609153704489395 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 658.17 11.71 7.83 1.25 0.25 2.86 -0.04 -1.7 1.83 3.85 1.54 0.68 -0.36 1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1378.045 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 372.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 139 191 20 278 237 211 26 162 107 42 227 263 113 147 206 261 120 176 106 187 303 300 190 122 218 132 80 175 209 144 181 2 250 208 166 203 173 38 230 216 108 235 228 11 98 318 134 133 317 292 295 186 158 178 44 222 240 154 89 219 76 282 55 114 182 75 287 25 21 100 116 103 239 194 306 43 48 290 226 135 223 294 68 302 229 248 199 189 281 153 54 268 202 172 72 97 159 17 10 307 184 58 183 126 90 74 128 314 273 254 251 319 276 150 15 288 66 253 155 141 102 6 220 204 78 266 169 104 197 45 284 255 96 88 86 279 289 33 124 272 212 247 188 174 61 305 286 296 315 92 145 95 210 152 157 301 217 50 84 233 225 63 280 3 260 123 291 236 214 91 165 256 51 171 148 312 5 93 34 46 143 161 257 262 115 265 101 311 316 117 52 213 94 64 170 136 151 41 192 241 264 270 238 138 57 142 313 196 285 277 82 179 77 140 252 149 118 167 244 19 40 232 121 65 245 193 164 258 234 129 180 67 83 269 321 320 12 275 85 71 163 299 168 274 119 304 207 246 31 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