68819374 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 70 71 72 17 17 8 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 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 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 26 26 27 28 29 29 31 31 32 32 34 34 34 35 36 36 36 37 37 37 38 38 39 39 39 40 40 41 42 42 43 21 23 13 28 36 30 33 39 35 13 14 17 30 34 35 41 43 12 13 15 16 14 18 19 20 21 44 45 46 22 47 48 23 49 24 50 25 51 26 28 29 24 52 27 30 27 53 54 31 32 55 33 56 33 57 37 58 59 38 60 61 62 63 64 65 40 41 66 67 68 42 69 70 43 71 72 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 11 12 13 15 16 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 70 71 72 0.0483 1.7557 0.4112 5.7479 -5.5783 7.2229 -4.6255 2.0155 -5.2099 -5.9078 0.0405 0.9888 0.8109 2.1241 -1.2735 -0.1605 3.0274 0.8557 3.1522 -2.4299 -1.3609 4.1512 1.884 3.0227 -3.6736 -2.6046 -3.7609 5.4603 3.8745 -4.8796 6.4926 4.9066 6.2157 -5.9321 -4.8584 7.1126 -4.9839 -4.7911 8.5375 -3.6092 -5.9024 -3.5754 -4.741 0.8092 -0.7728 -0.5643 2.5665 3.3602 -0.0274 4.0325 -2.4373 3.8187 -2.6898 -4.7234 2.8649 7.507 4.6853 -6.598 -6.5497 7.1549 7.7481 7.4805 -5.5449 -4.3681 -4.3067 9.2101 8.6133 8.8802 -2.7101 -6.8544 -2.6648 -4.7668 -0.8881 -5.6539 1.7233 0.0567 -2.0885 2.3245 2.3079 0.054 0.0746 1.8905 -0.6146 -1.7726 0.5681 -1.3229 -0.8027 -0.3418 0.8226 -3.1073 -2.1817 -0.8446 -0.9352 1.215 -3.9873 -3.528 -1.0187 -1.1096 -1.1513 0.8134 1.9897 -1.0616 1.1862 2.3625 1.9608 -0.0422 1.4026 -0.3088 -0.2192 1.7353 1.8794 2.1881 1.6048 2.4922 2.3279 -0.1277 0.5481 -1.2008 1.7428 0.2673 -3.4533 -1.852 -0.7655 -4.219 -1.2138 -1.2907 2.3226 0.8778 2.9678 -0.9097 0.85 -0.9068 0.5675 -0.9498 -0.3213 -1.1159 0.6346 2.2607 0.7869 2.3025 2.3108 1.2585 2.8454 2.5503 2.5617 -0.6813 0.2004 1.7823 -0.775 -2.141 -2.0413 0.6499 -1.6093 2.3363 -0.509 -0.2605 0.1475 0.4162 0.1804 -1.9971 1.3357 -0.6102 0.7656 -0.5984 1.5662 0.4206 -0.2648 0.4177 0.0085 2.1732 1.3943 0.6863 -0.706 -0.8031 -0.1745 -1.5668 -1.301 -2.8702 -1.2405 1.9769 -4.0379 0.1978 -1.8093 0.7737 1.015 2.1301 2.8609 -2.4685 -2.1898 -2.5467 1.7173 2.2191 -1.138 1.3008 -1.679 0.6858 3.2519 1.8799 -0.927 0.0267 -2.4417 -2.8131 -3.0238 2.8935 2.1454 1.1682 -4.9721 -3.9105 -4.14 -2.5849 -1.8353 -0.8588 0.176 0.6242 2.6002 3.9225 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A19AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 174.7788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18199755743156179455 10906281 52 18334304158141935122 11007060 377 17313383503784150993 11135926 11 18409453570066019348 12422481 6 17530679918568382316 13782708 43 12103840176842292646 13911987 19 18338236075983854150 14118638 360 18202558463468462655 14790565 3 18411986892633565248 15082195 135 18340194250342530272 15183329 4 18408886265379867476 1577012 14 18408608076169182616 21033648 144 18187088351612954967 21033650 10 16988851562210394705 22393880 68 16917058967396303889 3610482 184 17774724148194632897 397830 11 14707214357148407364 4058900 60 18408326583828116538 4169191 19 18113620101426175892 6608658 132 17988918947239265641 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 844.37 18.6 4.3 2.88 16.24 5.51 1.05 -15.15 5.84 3.07 0.36 -3.55 -1.17 -3.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1844.809 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 461.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 144 301 317 208 125 77 192 288 318 319 154 74 102 193 286 259 106 297 112 209 172 212 191 264 292 298 205 313 283 186 248 120 31 293 138 271 35 159 147 176 232 246 320 280 20 306 251 291 200 307 314 58 83 86 238 217 119 266 223 300 124 118 197 233 221 95 121 76 262 160 114 27 254 139 180 90 243 247 39 281 303 34 165 164 50 127 184 268 296 156 215 308 57 311 187 105 218 222 60 46 237 44 255 284 236 227 219 304 158 151 240 310 226 104 261 305 183 315 194 40 136 110 203 88 277 199 19 269 148 94 103 299 245 167 15 214 52 211 130 302 275 279 274 173 174 210 309 250 81 290 99 196 287 33 235 41 231 132 84 161 260 220 201 239 189 7 61 163 97 108 282 188 177 47 216 117 244 267 71 229 316 162 79 109 26 276 29 100 51 273 270 182 152 155 22 28 157 289 170 198 56 143 62 202 98 178 150 146 190 128 168 234 204 25 137 80 75 241 185 63 230 111 12 129 87 67 181 149 145 55 113 294 131 135 169 166 13 213 43 253 252 256 93 32 54 258 126 3 207 224 18 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10 38 40 41 42 43 rings 6 12 14 18 19 23 24 rings 6 15 20 21 25 26 27 rings 6 22 28 29 31 32 33 rings 43 1 0 1 0 0 0 0 1 1