mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 300 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0868 -1.0033 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 1.3429 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8869 -0.3325 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 0.8225 -1.8343 C 0 0 0 0... |
rmd17_aspirin | 301 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0101 -1.0639 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 1.1342 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6661 -0.4441 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 0.7105 -2.1236 C 0 0 0 0... |
rmd17_aspirin | 302 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9071 -1.2318 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 1.3971 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -0.4375 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 0.8266 -1.2048 C 0 0 0 0... |
rmd17_aspirin | 303 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4432 -1.5837 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 1.1553 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 -0.9201 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 0.4478 -1.9300 C 0 0 0 0... |
rmd17_aspirin | 304 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2308 -0.3318 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 1.9673 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8685 0.9382 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1393 2.0759 0.0555 C 0 0 0 0... |
rmd17_aspirin | 305 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2690 -0.4089 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 1.8190 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 0.8659 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 2.0108 0.0231 C 0 0 0 0... |
rmd17_aspirin | 306 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7457 -1.3166 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 0.7640 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -0.7021 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 0.3078 -2.4821 C 0 0 0 0... |
rmd17_aspirin | 307 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1557 -0.3883 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 1.9880 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 0.7774 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 2.0007 0.0337 C 0 0 0 0... |
rmd17_aspirin | 308 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1562 -1.0109 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 1.0709 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -0.5587 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 0.4816 -2.0270 C 0 0 0 0... |
rmd17_aspirin | 309 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3274 -0.6154 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 0.6082 -1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8672 -0.0723 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 0.5151 -2.0073 C 0 0 0 0... |
rmd17_aspirin | 310 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6104 -1.4644 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 0.9830 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 -0.9141 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8488 0.2528 -2.3487 C 0 0 0 0... |
rmd17_aspirin | 311 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8847 -1.3846 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5544 1.5024 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -0.5017 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 0.8856 -0.9180 C 0 0 0 0... |
rmd17_aspirin | 312 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3901 -0.4345 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 1.9097 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 0.8299 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 1.9811 -0.3379 C 0 0 0 0... |
rmd17_aspirin | 313 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3355 -0.4172 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 1.8945 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 0.8622 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 1.9739 0.2326 C 0 0 0 0... |
rmd17_aspirin | 314 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0649 -0.2080 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 1.7359 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 0.8572 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 1.8038 -0.7221 C 0 0 0 0... |
rmd17_aspirin | 315 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9929 -1.3524 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 1.4128 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 -0.5769 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 0.8745 -0.9558 C 0 0 0 0... |
rmd17_aspirin | 316 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5666 -1.4006 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 0.9151 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.8322 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 0.3569 -2.2215 C 0 0 0 0... |
rmd17_aspirin | 317 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8191 -1.3444 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 0.9668 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 -0.7206 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 0.4425 -2.2286 C 0 0 0 0... |
rmd17_aspirin | 318 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2321 -0.2316 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 1.6266 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.8141 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 1.7293 -0.8171 C 0 0 0 0... |
rmd17_aspirin | 319 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2433 -0.3423 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 1.8370 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 0.8861 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 2.0247 0.1699 C 0 0 0 0... |
rmd17_aspirin | 320 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0290 -1.0361 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 0.9989 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 -0.6728 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8721 0.4515 -2.2624 C 0 0 0 0... |
rmd17_aspirin | 321 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2101 -0.3720 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9826 1.9087 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 0.7105 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 1.7651 -0.5666 C 0 0 0 0... |
rmd17_aspirin | 322 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2698 -0.4423 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 1.8324 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 0.7082 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2992 1.7806 -0.5730 C 0 0 0 0... |
rmd17_aspirin | 323 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2611 -0.4403 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 1.8717 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.8155 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 1.9817 0.1104 C 0 0 0 0... |
rmd17_aspirin | 324 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9162 -1.2179 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 1.2187 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 -0.6932 -1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 0.4844 -2.1237 C 0 0 0 0... |
rmd17_aspirin | 325 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0436 0.2930 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 1.3138 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 1.4039 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9529 1.9139 -0.8328 C 0 0 0 0... |
rmd17_aspirin | 326 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3020 -0.3133 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 1.9468 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 0.8775 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 2.0482 -0.0120 C 0 0 0 0... |
rmd17_aspirin | 327 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5231 -1.4996 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 1.0417 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 -0.8598 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 0.3448 -2.1949 C 0 0 0 0... |
rmd17_aspirin | 328 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3568 -0.3705 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 1.8621 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 0.7934 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 1.9439 0.3992 C 0 0 0 0... |
rmd17_aspirin | 329 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9493 -1.3398 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 1.3673 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -0.5379 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7055 0.8073 -0.9204 C 0 0 0 0... |
rmd17_aspirin | 330 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9921 -1.1166 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 1.2645 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -0.6696 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 0.6298 -2.1752 C 0 0 0 0... |
rmd17_aspirin | 331 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0459 -1.0349 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 0.9959 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5219 -0.5831 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 0.4858 -2.1421 C 0 0 0 0... |
rmd17_aspirin | 332 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0146 -1.2433 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 1.4957 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 -0.4750 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 0.9011 -1.1287 C 0 0 0 0... |
rmd17_aspirin | 333 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1272 -0.1380 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 1.6177 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 0.8501 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3938 1.6065 -1.0072 C 0 0 0 0... |
rmd17_aspirin | 334 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9042 -1.2996 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 1.4274 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 -0.4840 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 0.8095 -1.1901 C 0 0 0 0... |
rmd17_aspirin | 335 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3124 -0.3358 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7170 2.0045 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 0.9058 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 2.0323 0.0834 C 0 0 0 0... |
rmd17_aspirin | 336 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9536 -1.2927 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 1.4693 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 -0.5610 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 0.8033 -1.0214 C 0 0 0 0... |
rmd17_aspirin | 337 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0302 -0.9529 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 1.4335 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 -0.2341 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 0.8754 -1.7887 C 0 0 0 0... |
rmd17_aspirin | 338 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2317 -1.0057 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 0.9556 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 -0.3912 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0444 0.5211 -2.0678 C 0 0 0 0... |
rmd17_aspirin | 339 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3512 -0.4808 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8670 1.8470 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 0.8427 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2837 1.9987 0.1653 C 0 0 0 0... |
rmd17_aspirin | 340 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1791 -0.4508 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 1.7431 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 0.7497 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 1.8892 0.2307 C 0 0 0 0... |
rmd17_aspirin | 341 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8951 -1.3863 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 1.4529 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 -0.5722 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 0.7777 -0.7153 C 0 0 0 0... |
rmd17_aspirin | 342 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8787 -1.2361 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.4777 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 -0.5732 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 0.8297 -0.8039 C 0 0 0 0... |
rmd17_aspirin | 343 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2803 -0.7895 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 1.1077 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9858 -0.0402 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 0.9844 -1.8227 C 0 0 0 0... |
rmd17_aspirin | 344 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3350 -0.4189 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 1.6455 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 0.8439 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 1.8694 0.4159 C 0 0 0 0... |
rmd17_aspirin | 345 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8879 -1.2397 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 1.2585 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -0.5414 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 0.5521 -2.2161 C 0 0 0 0... |
rmd17_aspirin | 346 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3287 -0.3859 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 1.9621 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 0.8323 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2130 1.9285 0.1341 C 0 0 0 0... |
rmd17_aspirin | 347 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8583 -1.1252 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 1.4694 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 -0.4948 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 0.7990 -1.2327 C 0 0 0 0... |
rmd17_aspirin | 348 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2125 0.1025 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 1.5191 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 0.9846 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 1.7128 -1.0247 C 0 0 0 0... |
rmd17_aspirin | 349 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2545 -0.4164 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8753 1.9176 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 0.8188 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 1.9189 0.2099 C 0 0 0 0... |
rmd17_aspirin | 350 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9240 -1.4060 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 1.2962 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 -0.4685 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3300 0.8442 -1.2428 C 0 0 0 0... |
rmd17_aspirin | 351 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3977 -0.3846 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 1.9357 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 0.8666 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 1.9697 -0.4898 C 0 0 0 0... |
rmd17_aspirin | 352 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3609 -0.3186 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 1.6845 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 0.8779 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 1.7653 0.8545 C 0 0 0 0... |
rmd17_aspirin | 353 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2063 -0.2431 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 1.8364 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 0.7163 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 1.7841 -0.8778 C 0 0 0 0... |
rmd17_aspirin | 354 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3450 -0.8242 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8730 1.1748 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9796 0.0048 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 0.8831 -2.0211 C 0 0 0 0... |
rmd17_aspirin | 355 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7764 -1.2903 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 1.4272 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 -0.5062 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7145 0.9150 -1.0258 C 0 0 0 0... |
rmd17_aspirin | 356 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1992 -0.9183 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 1.3564 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 -0.3682 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 0.7691 -1.9270 C 0 0 0 0... |
rmd17_aspirin | 357 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0475 -1.1499 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 0.9612 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -0.4967 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 0.5959 -2.0608 C 0 0 0 0... |
rmd17_aspirin | 358 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2441 -0.2725 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 1.9544 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 0.9685 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 1.9896 -0.0181 C 0 0 0 0... |
rmd17_aspirin | 359 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3282 -0.3859 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 2.0105 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 0.8439 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 2.0046 0.0157 C 0 0 0 0... |
rmd17_aspirin | 360 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2920 -0.3813 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 1.7068 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 0.9218 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 1.9509 0.6483 C 0 0 0 0... |
rmd17_aspirin | 361 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3807 -0.2978 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 1.8044 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.9879 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 1.9609 -0.5493 C 0 0 0 0... |
rmd17_aspirin | 362 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3777 -0.4200 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 1.8842 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 0.8078 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 2.0497 0.4866 C 0 0 0 0... |
rmd17_aspirin | 363 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1713 -0.3607 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 1.7989 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 1.0159 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 2.0451 0.3050 C 0 0 0 0... |
rmd17_aspirin | 364 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1276 0.1330 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 1.4600 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5624 1.4591 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 2.0678 -0.5334 C 0 0 0 0... |
rmd17_aspirin | 365 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0067 -1.1065 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 0.9929 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 -0.6026 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 0.3817 -2.1288 C 0 0 0 0... |
rmd17_aspirin | 366 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2394 -1.0401 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 1.1120 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 -0.6798 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0068 0.5134 -1.9959 C 0 0 0 0... |
rmd17_aspirin | 367 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2835 -0.3833 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 1.9403 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 0.8533 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 2.0943 -0.0093 C 0 0 0 0... |
rmd17_aspirin | 368 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0335 -1.1017 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 0.9666 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 -0.6655 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7610 0.2714 -2.2806 C 0 0 0 0... |
rmd17_aspirin | 369 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6105 -1.5674 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0160 1.1554 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 -0.8617 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 0.5138 -1.8665 C 0 0 0 0... |
rmd17_aspirin | 370 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3324 -0.3733 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 1.8559 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 0.8851 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 2.0458 -0.1486 C 0 0 0 0... |
rmd17_aspirin | 371 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2978 -0.3509 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 0.7892 -1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 0.3867 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 0.8509 -2.0080 C 0 0 0 0... |
rmd17_aspirin | 372 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1734 -0.4066 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 0.3428 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8171 0.1969 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 0.6018 -2.0347 C 0 0 0 0... |
rmd17_aspirin | 373 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9946 -1.2232 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 1.4703 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 -0.4488 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8866 0.8874 -0.8281 C 0 0 0 0... |
rmd17_aspirin | 374 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2526 -0.3285 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 1.9031 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 0.9288 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0666 2.0516 0.3482 C 0 0 0 0... |
rmd17_aspirin | 375 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1840 -1.0510 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 0.9347 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 -0.5783 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 0.3477 -2.3172 C 0 0 0 0... |
rmd17_aspirin | 376 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3886 -0.3582 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6254 1.7883 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 0.9499 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 2.0191 0.1862 C 0 0 0 0... |
rmd17_aspirin | 377 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5077 -1.4164 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 1.0823 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -0.9747 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 0.3158 -2.3967 C 0 0 0 0... |
rmd17_aspirin | 378 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2685 -0.3299 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 2.0999 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 0.8157 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3246 1.9940 0.1933 C 0 0 0 0... |
rmd17_aspirin | 379 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2731 -0.3605 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 1.9636 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 0.7866 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 1.8475 -0.7053 C 0 0 0 0... |
rmd17_aspirin | 380 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2526 -0.5112 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 1.6896 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 0.7052 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 1.8351 -0.4231 C 0 0 0 0... |
rmd17_aspirin | 381 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6853 -1.2408 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 1.5153 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -0.4549 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 0.9274 -1.0520 C 0 0 0 0... |
rmd17_aspirin | 382 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1485 -0.2321 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 1.5592 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 0.9113 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 1.7213 -0.8417 C 0 0 0 0... |
rmd17_aspirin | 383 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0505 -1.1941 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 1.2552 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -0.4926 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 0.7476 -1.6323 C 0 0 0 0... |
rmd17_aspirin | 384 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6430 -1.3606 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 1.0394 -1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 -0.9474 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 0.2982 -2.2811 C 0 0 0 0... |
rmd17_aspirin | 385 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2010 -1.0041 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 1.0826 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -0.6233 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 0.5152 -2.0233 C 0 0 0 0... |
rmd17_aspirin | 386 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9424 -1.1153 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 1.1885 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -0.5457 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8375 0.6096 -2.0322 C 0 0 0 0... |
rmd17_aspirin | 387 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1478 -1.0535 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 0.8898 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8137 -0.4652 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0163 0.4434 -2.0510 C 0 0 0 0... |
rmd17_aspirin | 388 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3364 -0.3884 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 1.6996 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 0.9154 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 1.9394 0.3597 C 0 0 0 0... |
rmd17_aspirin | 389 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3528 -0.3383 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 1.6700 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 0.8370 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 1.9236 -0.6140 C 0 0 0 0... |
rmd17_aspirin | 390 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3658 -0.5174 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 1.8425 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 0.8199 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 1.9719 -0.0905 C 0 0 0 0... |
rmd17_aspirin | 391 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8986 -1.0899 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 0.9978 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -0.8525 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8747 0.3340 -2.1625 C 0 0 0 0... |
rmd17_aspirin | 392 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0243 -1.2279 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 1.1033 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 -0.5309 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 0.5651 -2.0323 C 0 0 0 0... |
rmd17_aspirin | 393 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1339 -0.0978 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 1.4141 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 0.8892 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 1.5618 -1.0065 C 0 0 0 0... |
rmd17_aspirin | 394 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2392 -0.5666 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 1.3458 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 0.4934 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 1.4870 -1.2795 C 0 0 0 0... |
rmd17_aspirin | 395 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8660 -1.3134 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 0.9493 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 -0.6741 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 0.4141 -2.1572 C 0 0 0 0... |
rmd17_aspirin | 396 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2688 -0.3776 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 1.6857 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 0.7065 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 1.7501 -0.7801 C 0 0 0 0... |
rmd17_aspirin | 397 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9537 -1.0050 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 1.3358 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -0.6457 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 0.6349 -2.0436 C 0 0 0 0... |
rmd17_aspirin | 398 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7091 -1.0774 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 1.3229 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -0.4827 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 0.8096 -1.9035 C 0 0 0 0... |
rmd17_aspirin | 399 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3310 -0.3793 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 1.6146 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 0.9610 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 1.9459 -0.5955 C 0 0 0 0... |
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