mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 2,400 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8558 -1.2702 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 1.3639 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 -0.4894 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 0.8199 -1.2389 C 0 0 0 0... |
rmd17_aspirin | 2,401 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1405 -1.0008 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 0.8550 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6676 -0.6133 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 0.3672 -2.1211 C 0 0 0 0... |
rmd17_aspirin | 2,402 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9810 0.4875 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 1.0348 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6119 1.3742 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 1.5876 -1.2249 C 0 0 0 0... |
rmd17_aspirin | 2,403 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9885 -1.2045 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 1.1507 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 -0.5292 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 0.6445 -2.0738 C 0 0 0 0... |
rmd17_aspirin | 2,404 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3801 -0.4117 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 1.7646 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 0.8955 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 1.9062 0.5502 C 0 0 0 0... |
rmd17_aspirin | 2,405 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3190 -0.3829 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 2.0479 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 0.7972 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 2.0140 0.6075 C 0 0 0 0... |
rmd17_aspirin | 2,406 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2554 -0.3325 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 1.8361 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 0.9039 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 1.9883 -0.1559 C 0 0 0 0... |
rmd17_aspirin | 2,407 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9611 -1.2749 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 1.4550 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 -0.4498 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 0.8130 -1.1900 C 0 0 0 0... |
rmd17_aspirin | 2,408 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3636 -0.4112 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 1.8291 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0249 0.8812 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 1.9610 0.3265 C 0 0 0 0... |
rmd17_aspirin | 2,409 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2272 -0.8245 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 0.6205 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -0.6429 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 0.1526 -2.2044 C 0 0 0 0... |
rmd17_aspirin | 2,410 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2339 -0.4232 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 1.8166 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 0.8255 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 1.9877 0.2539 C 0 0 0 0... |
rmd17_aspirin | 2,411 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6981 -1.3002 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 1.4618 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 -0.5000 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 0.9393 -1.3482 C 0 0 0 0... |
rmd17_aspirin | 2,412 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2677 -0.2725 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 1.8691 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 0.9329 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 1.9856 -0.3387 C 0 0 0 0... |
rmd17_aspirin | 2,413 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2761 -0.3148 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8794 1.8480 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 0.8807 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 1.9578 0.5039 C 0 0 0 0... |
rmd17_aspirin | 2,414 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1282 -1.0211 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 0.9691 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 -0.5672 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7993 0.4034 -2.1884 C 0 0 0 0... |
rmd17_aspirin | 2,415 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0117 -1.3074 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 1.2827 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -0.7160 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 0.6866 -1.4501 C 0 0 0 0... |
rmd17_aspirin | 2,416 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3142 -0.4287 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 1.8442 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 0.8184 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 1.9683 -0.2221 C 0 0 0 0... |
rmd17_aspirin | 2,417 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9419 -1.0339 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 1.2477 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 -0.7625 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 0.4670 -2.0725 C 0 0 0 0... |
rmd17_aspirin | 2,418 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1153 -0.9897 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 1.0319 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -0.4291 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 0.6010 -1.9875 C 0 0 0 0... |
rmd17_aspirin | 2,419 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2552 -0.5518 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 0.6285 -1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 -0.2099 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0576 0.3462 -2.0525 C 0 0 0 0... |
rmd17_aspirin | 2,420 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1195 -0.9724 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 1.1747 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 -0.4026 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 0.6835 -1.9166 C 0 0 0 0... |
rmd17_aspirin | 2,421 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3488 -0.6152 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 1.4279 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 0.4277 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 1.4282 -1.3585 C 0 0 0 0... |
rmd17_aspirin | 2,422 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1194 0.1696 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 1.3383 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 1.3338 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 1.9956 -0.6893 C 0 0 0 0... |
rmd17_aspirin | 2,423 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8778 -1.2662 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5156 1.5156 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 -0.4838 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 0.9186 -1.1685 C 0 0 0 0... |
rmd17_aspirin | 2,424 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7546 -1.4554 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9120 1.0502 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.6953 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 0.4820 -2.0097 C 0 0 0 0... |
rmd17_aspirin | 2,425 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1005 -1.1682 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 1.1730 -1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6529 -0.5581 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 0.5369 -2.1128 C 0 0 0 0... |
rmd17_aspirin | 2,426 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7213 -1.2903 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 0.9004 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 -0.6930 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 0.4022 -2.3446 C 0 0 0 0... |
rmd17_aspirin | 2,427 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3586 -0.5036 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 0.9250 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 0.2636 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 0.9963 -1.8294 C 0 0 0 0... |
rmd17_aspirin | 2,428 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9766 -1.2033 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5722 0.9432 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 -0.7755 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 0.4599 -2.1623 C 0 0 0 0... |
rmd17_aspirin | 2,429 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1959 -0.4990 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 1.3063 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 0.2176 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 1.0494 -1.9962 C 0 0 0 0... |
rmd17_aspirin | 2,430 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2481 -0.2626 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 1.7042 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 0.8871 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 1.8797 0.8835 C 0 0 0 0... |
rmd17_aspirin | 2,431 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2941 -0.4383 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 1.9179 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 0.7326 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 1.9839 -0.1697 C 0 0 0 0... |
rmd17_aspirin | 2,432 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2955 0.2505 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 1.2494 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 1.3148 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 1.7034 -1.1279 C 0 0 0 0... |
rmd17_aspirin | 2,433 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1787 -0.6932 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 1.0929 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8584 -0.2377 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 0.6967 -1.9661 C 0 0 0 0... |
rmd17_aspirin | 2,434 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7717 -1.3337 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 1.4831 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -0.6084 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 0.8213 -0.5818 C 0 0 0 0... |
rmd17_aspirin | 2,435 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8562 -1.4701 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 1.3505 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -0.6259 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 0.7582 -1.3836 C 0 0 0 0... |
rmd17_aspirin | 2,436 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2294 -0.4190 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 1.6801 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 0.8064 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 1.8552 -0.3505 C 0 0 0 0... |
rmd17_aspirin | 2,437 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0051 -1.1729 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 1.2383 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3677 -0.6983 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 0.3861 -2.3315 C 0 0 0 0... |
rmd17_aspirin | 2,438 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1738 -0.2937 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 1.8194 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 0.7078 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 1.7947 -0.7504 C 0 0 0 0... |
rmd17_aspirin | 2,439 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3355 -0.3470 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 1.9984 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 0.8500 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 2.0481 -0.5732 C 0 0 0 0... |
rmd17_aspirin | 2,440 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9971 -1.3873 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 1.1277 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 -0.5315 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 0.7288 -1.5746 C 0 0 0 0... |
rmd17_aspirin | 2,441 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2750 -0.3134 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 1.8244 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 0.7241 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 1.8025 -0.7268 C 0 0 0 0... |
rmd17_aspirin | 2,442 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2009 -0.2910 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 0.7892 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 0.4337 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 1.0339 -1.9008 C 0 0 0 0... |
rmd17_aspirin | 2,443 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1974 -0.0729 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 1.2896 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9304 0.7927 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 1.5320 -1.3624 C 0 0 0 0... |
rmd17_aspirin | 2,444 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2955 -0.2185 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 2.0098 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 0.9884 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 2.1270 -0.4993 C 0 0 0 0... |
rmd17_aspirin | 2,445 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9562 -1.2092 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 1.2482 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 -0.6016 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 0.5938 -2.0222 C 0 0 0 0... |
rmd17_aspirin | 2,446 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9785 -1.2688 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7544 0.8070 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 -0.9060 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 0.2066 -2.3866 C 0 0 0 0... |
rmd17_aspirin | 2,447 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3003 -0.3860 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 1.8993 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 0.8470 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2098 1.9635 0.1760 C 0 0 0 0... |
rmd17_aspirin | 2,448 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1312 -0.4224 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 1.9156 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 0.7715 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 1.9310 0.4285 C 0 0 0 0... |
rmd17_aspirin | 2,449 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0833 -1.1478 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7188 1.0187 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 -0.6011 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 0.3647 -2.2752 C 0 0 0 0... |
rmd17_aspirin | 2,450 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1312 -1.0831 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7974 1.0793 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 -0.5228 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 0.6380 -2.1597 C 0 0 0 0... |
rmd17_aspirin | 2,451 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3503 -0.6958 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 0.7469 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 -0.3511 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 0.4119 -2.0927 C 0 0 0 0... |
rmd17_aspirin | 2,452 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5557 -1.5063 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 1.0383 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 -0.8014 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0743 0.4942 -1.8742 C 0 0 0 0... |
rmd17_aspirin | 2,453 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3696 -0.5099 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 1.8616 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 0.8235 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 1.9091 -0.3283 C 0 0 0 0... |
rmd17_aspirin | 2,454 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4184 -0.1679 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 1.0325 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 0.7437 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 1.3517 -1.6030 C 0 0 0 0... |
rmd17_aspirin | 2,455 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6682 -1.1484 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 1.4037 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 -0.5057 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 0.8506 -0.6052 C 0 0 0 0... |
rmd17_aspirin | 2,456 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3786 -0.4744 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 1.7725 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9510 0.7790 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 1.9094 0.2845 C 0 0 0 0... |
rmd17_aspirin | 2,457 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6489 -1.4854 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7866 1.1931 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 -0.6098 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 0.6908 -1.9133 C 0 0 0 0... |
rmd17_aspirin | 2,458 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6544 -1.6199 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7754 1.0765 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 -0.8657 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 0.4064 -2.2297 C 0 0 0 0... |
rmd17_aspirin | 2,459 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2087 -0.2473 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 2.0610 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 0.9145 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 2.1148 -0.2526 C 0 0 0 0... |
rmd17_aspirin | 2,460 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1891 -0.2960 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6066 1.9897 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7964 0.9008 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 2.0837 -0.1588 C 0 0 0 0... |
rmd17_aspirin | 2,461 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9447 -1.3631 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 1.2843 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8003 -0.4483 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 0.8181 -1.2932 C 0 0 0 0... |
rmd17_aspirin | 2,462 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0011 -1.1451 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8279 1.2065 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 -0.4818 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9385 0.5529 -1.9395 C 0 0 0 0... |
rmd17_aspirin | 2,463 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9470 -1.0456 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 1.1453 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6713 -0.4929 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 0.6522 -2.0909 C 0 0 0 0... |
rmd17_aspirin | 2,464 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1443 -1.0407 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0176 1.1017 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 -0.5408 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 0.6717 -1.8005 C 0 0 0 0... |
rmd17_aspirin | 2,465 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3431 -0.3730 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 2.0115 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 0.9175 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 2.0363 -0.0695 C 0 0 0 0... |
rmd17_aspirin | 2,466 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3213 -0.3003 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 1.6791 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 0.9447 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 1.9369 0.6738 C 0 0 0 0... |
rmd17_aspirin | 2,467 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2461 -0.4316 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 1.9850 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 0.7845 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 1.9317 0.3319 C 0 0 0 0... |
rmd17_aspirin | 2,468 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3289 -0.4854 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 1.8258 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 0.7881 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 1.9070 -0.0594 C 0 0 0 0... |
rmd17_aspirin | 2,469 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2525 -0.8922 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 0.8717 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 -0.5601 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 0.3884 -2.1075 C 0 0 0 0... |
rmd17_aspirin | 2,470 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3288 -0.2593 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 1.7171 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 1.0243 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 2.0012 -0.3338 C 0 0 0 0... |
rmd17_aspirin | 2,471 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9840 -1.1719 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 0.7560 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 -0.7829 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 0.2116 -2.3370 C 0 0 0 0... |
rmd17_aspirin | 2,472 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1073 -0.7352 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 0.3754 -2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 -0.6892 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 -0.0777 -2.3784 C 0 0 0 0... |
rmd17_aspirin | 2,473 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2734 -0.3200 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 1.9905 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 0.9248 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 2.0503 -0.2625 C 0 0 0 0... |
rmd17_aspirin | 2,474 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0683 -1.0400 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 1.2752 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 -0.3582 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 0.6527 -1.9525 C 0 0 0 0... |
rmd17_aspirin | 2,475 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3519 -0.4179 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 1.7372 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 0.9558 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 2.0510 0.4745 C 0 0 0 0... |
rmd17_aspirin | 2,476 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3060 -0.3522 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 0.9336 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 0.4212 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 0.9972 -1.9796 C 0 0 0 0... |
rmd17_aspirin | 2,477 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9687 -1.1988 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 1.0468 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 -0.6709 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 0.4324 -2.1328 C 0 0 0 0... |
rmd17_aspirin | 2,478 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8859 -1.3466 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 1.2936 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 -0.4519 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 0.9112 -1.1121 C 0 0 0 0... |
rmd17_aspirin | 2,479 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3391 -0.8947 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 0.8824 -1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 -0.5180 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 0.3276 -2.1664 C 0 0 0 0... |
rmd17_aspirin | 2,480 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3384 -0.3557 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9657 1.7293 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 0.7639 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 1.9028 -0.5996 C 0 0 0 0... |
rmd17_aspirin | 2,481 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9099 -1.3866 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 1.2761 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 -0.6152 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 0.6613 -1.3839 C 0 0 0 0... |
rmd17_aspirin | 2,482 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4745 -1.6514 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 1.0098 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 -1.0456 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9834 0.3047 -2.3652 C 0 0 0 0... |
rmd17_aspirin | 2,483 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7982 -1.3007 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 1.0826 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 -0.6793 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 0.5079 -2.2086 C 0 0 0 0... |
rmd17_aspirin | 2,484 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9188 -1.1499 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9474 1.2420 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 -0.6778 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 0.6156 -2.0197 C 0 0 0 0... |
rmd17_aspirin | 2,485 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8025 -1.3100 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 0.8942 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 -0.6716 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 0.3503 -2.3012 C 0 0 0 0... |
rmd17_aspirin | 2,486 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2622 -0.4049 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 1.8467 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 0.8690 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 1.9719 0.2517 C 0 0 0 0... |
rmd17_aspirin | 2,487 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2276 -0.3614 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 2.0492 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 0.7471 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 1.9508 0.2447 C 0 0 0 0... |
rmd17_aspirin | 2,488 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2170 -0.2755 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 0.7331 -1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 0.4805 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 0.8969 -1.8560 C 0 0 0 0... |
rmd17_aspirin | 2,489 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3213 -0.3900 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 1.6642 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 0.8799 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 1.9551 0.6469 C 0 0 0 0... |
rmd17_aspirin | 2,490 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8225 -1.3512 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8647 1.1551 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 -0.6883 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 0.4720 -2.0034 C 0 0 0 0... |
rmd17_aspirin | 2,491 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3482 -0.3580 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 1.6732 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 0.8534 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 1.8654 0.8281 C 0 0 0 0... |
rmd17_aspirin | 2,492 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1753 -0.3779 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 0.7471 -1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8410 0.2397 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 0.8022 -1.9618 C 0 0 0 0... |
rmd17_aspirin | 2,493 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0625 -1.1222 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 0.9310 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 -0.5921 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 0.2839 -2.2910 C 0 0 0 0... |
rmd17_aspirin | 2,494 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2795 -0.4516 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 1.9397 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 0.7855 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 1.9312 0.0649 C 0 0 0 0... |
rmd17_aspirin | 2,495 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8729 -0.9990 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 1.1976 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -0.4641 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 0.7133 -1.9912 C 0 0 0 0... |
rmd17_aspirin | 2,496 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2840 -0.5517 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 0.7142 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8709 -0.1572 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 0.7233 -1.9389 C 0 0 0 0... |
rmd17_aspirin | 2,497 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3495 -0.4019 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 1.8417 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 0.8571 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 2.0137 -0.1990 C 0 0 0 0... |
rmd17_aspirin | 2,498 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9629 -1.0940 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 1.1496 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -0.6816 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 0.4777 -2.1917 C 0 0 0 0... |
rmd17_aspirin | 2,499 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1575 -1.0552 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 1.0968 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 -0.6861 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 0.4445 -2.1753 C 0 0 0 0... |
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