mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 1,800 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1048 -0.3529 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 1.8839 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 0.8447 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 1.8757 0.4507 C 0 0 0 0... |
rmd17_aspirin | 1,801 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3153 -0.3981 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 2.0886 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 0.8404 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 1.9652 -0.5316 C 0 0 0 0... |
rmd17_aspirin | 1,802 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6755 -1.4736 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 1.0952 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -0.7188 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 0.6691 -2.0588 C 0 0 0 0... |
rmd17_aspirin | 1,803 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2090 -0.3235 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 1.8457 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 0.9322 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 2.0130 -0.1878 C 0 0 0 0... |
rmd17_aspirin | 1,804 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3762 -0.4226 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 1.6941 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 0.8573 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1089 1.8793 -0.5195 C 0 0 0 0... |
rmd17_aspirin | 1,805 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1645 0.0570 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 1.5678 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 1.0736 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 1.8345 -0.9934 C 0 0 0 0... |
rmd17_aspirin | 1,806 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2707 -0.3786 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 1.8870 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 0.8737 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 2.0067 0.1418 C 0 0 0 0... |
rmd17_aspirin | 1,807 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6105 -1.5000 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 0.9753 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3252 -0.9942 -1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 0.1893 -2.4833 C 0 0 0 0... |
rmd17_aspirin | 1,808 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1656 -0.8536 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 1.4163 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 -0.2055 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 0.8521 -1.8072 C 0 0 0 0... |
rmd17_aspirin | 1,809 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1854 -0.9899 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 0.8603 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 -0.6072 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 0.3302 -2.3091 C 0 0 0 0... |
rmd17_aspirin | 1,810 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1320 -0.3849 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 2.1840 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 0.7699 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 2.1418 -0.4813 C 0 0 0 0... |
rmd17_aspirin | 1,811 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9526 -1.2386 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 0.9809 -1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 -0.7901 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 0.3382 -2.2429 C 0 0 0 0... |
rmd17_aspirin | 1,812 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2738 -0.3013 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 1.9635 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 1.0089 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 2.1015 0.0020 C 0 0 0 0... |
rmd17_aspirin | 1,813 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1978 -1.0146 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 0.9796 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -0.3130 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 0.6067 -1.9513 C 0 0 0 0... |
rmd17_aspirin | 1,814 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2020 -0.3910 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 0.9745 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 0.3313 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 1.0088 -1.9007 C 0 0 0 0... |
rmd17_aspirin | 1,815 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3658 -0.0077 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 1.5405 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 1.2193 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 1.9165 -0.7884 C 0 0 0 0... |
rmd17_aspirin | 1,816 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1612 -0.3598 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 1.8106 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 1.0194 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 2.0632 0.3144 C 0 0 0 0... |
rmd17_aspirin | 1,817 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2531 -0.2998 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 1.6281 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 0.9586 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 1.8193 0.7810 C 0 0 0 0... |
rmd17_aspirin | 1,818 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2828 -0.2702 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 1.8317 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 0.8818 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 1.8533 -0.7856 C 0 0 0 0... |
rmd17_aspirin | 1,819 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9897 -1.1889 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 1.0323 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -0.6854 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 0.5656 -2.0989 C 0 0 0 0... |
rmd17_aspirin | 1,820 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7595 -1.2823 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2504 1.3382 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -0.4195 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 0.9444 -1.2772 C 0 0 0 0... |
rmd17_aspirin | 1,821 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3836 -0.2392 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 1.9467 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.9193 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0815 2.1139 -0.5237 C 0 0 0 0... |
rmd17_aspirin | 1,822 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3322 -0.4348 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 1.7601 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 0.9229 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 1.9590 0.2537 C 0 0 0 0... |
rmd17_aspirin | 1,823 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8083 -1.3764 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 1.1625 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 -0.7884 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 0.4566 -2.2316 C 0 0 0 0... |
rmd17_aspirin | 1,824 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2666 -0.3901 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0039 2.1270 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 0.7440 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 1.9654 -0.3020 C 0 0 0 0... |
rmd17_aspirin | 1,825 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3502 -0.2697 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 1.9117 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 0.9471 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 2.1089 0.2091 C 0 0 0 0... |
rmd17_aspirin | 1,826 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9374 -1.1129 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 1.2152 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -0.5178 -1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 0.7016 -1.9740 C 0 0 0 0... |
rmd17_aspirin | 1,827 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1489 -0.4133 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 1.0946 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 0.2243 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 1.0073 -1.8426 C 0 0 0 0... |
rmd17_aspirin | 1,828 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7857 -1.2433 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.4858 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 -0.5553 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 0.8563 -0.9033 C 0 0 0 0... |
rmd17_aspirin | 1,829 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8351 -1.1499 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 1.1637 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 -0.6559 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8454 0.5437 -2.2331 C 0 0 0 0... |
rmd17_aspirin | 1,830 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3377 0.0844 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 1.6424 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 1.2457 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 1.9924 -0.6982 C 0 0 0 0... |
rmd17_aspirin | 1,831 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8926 -1.2206 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 1.2684 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 -0.5450 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 0.7305 -1.9268 C 0 0 0 0... |
rmd17_aspirin | 1,832 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2879 -0.3450 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 1.9680 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 0.8865 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 2.0385 0.1440 C 0 0 0 0... |
rmd17_aspirin | 1,833 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3679 -0.4117 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 2.0097 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 0.8101 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 1.9522 -0.6197 C 0 0 0 0... |
rmd17_aspirin | 1,834 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2426 -0.8758 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 0.7293 -1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -0.5386 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8452 0.3477 -2.1823 C 0 0 0 0... |
rmd17_aspirin | 1,835 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9952 -1.2533 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 1.2422 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5366 -0.7321 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 0.6239 -1.7998 C 0 0 0 0... |
rmd17_aspirin | 1,836 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3761 -0.1392 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6855 1.4845 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 1.0854 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 1.9583 -0.7329 C 0 0 0 0... |
rmd17_aspirin | 1,837 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8188 -1.2781 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 1.4572 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 -0.4731 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 0.9052 -0.9441 C 0 0 0 0... |
rmd17_aspirin | 1,838 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2533 -0.3851 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 1.8138 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9584 0.8012 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 1.9660 0.3476 C 0 0 0 0... |
rmd17_aspirin | 1,839 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2458 -0.4114 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 2.0837 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 0.8438 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 1.9886 0.4591 C 0 0 0 0... |
rmd17_aspirin | 1,840 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8083 -1.2721 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 1.1506 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -0.7602 -1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 0.4785 -2.1325 C 0 0 0 0... |
rmd17_aspirin | 1,841 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8585 -1.3191 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 1.1495 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 -0.7500 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0757 0.6039 -2.0640 C 0 0 0 0... |
rmd17_aspirin | 1,842 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2829 -0.3478 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 1.9674 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9537 0.8885 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 2.0385 0.1442 C 0 0 0 0... |
rmd17_aspirin | 1,843 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1094 -1.0877 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 1.2459 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 -0.4350 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 0.7222 -1.8457 C 0 0 0 0... |
rmd17_aspirin | 1,844 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1934 -0.2542 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9138 1.9705 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 0.9549 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3496 2.0223 -0.5932 C 0 0 0 0... |
rmd17_aspirin | 1,845 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0617 -1.1156 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 1.0946 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 -0.4895 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9406 0.6545 -2.0600 C 0 0 0 0... |
rmd17_aspirin | 1,846 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7116 -1.2860 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 1.3556 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -0.6681 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 0.6104 -2.1092 C 0 0 0 0... |
rmd17_aspirin | 1,847 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3156 -0.1834 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6298 1.9008 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 0.9622 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 1.9961 -0.5833 C 0 0 0 0... |
rmd17_aspirin | 1,848 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2899 -0.4534 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 1.8482 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9069 0.6994 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2881 1.7684 -0.5761 C 0 0 0 0... |
rmd17_aspirin | 1,849 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9788 -1.2507 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 1.1900 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -0.7723 -1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 0.4751 -2.1705 C 0 0 0 0... |
rmd17_aspirin | 1,850 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2347 -0.9235 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 0.9544 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -0.6576 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0743 0.3064 -2.1001 C 0 0 0 0... |
rmd17_aspirin | 1,851 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1057 -0.9286 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 0.7208 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 -0.6292 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7509 0.3247 -2.1751 C 0 0 0 0... |
rmd17_aspirin | 1,852 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1759 -0.7559 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 1.0149 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 -0.3086 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 0.6062 -1.9349 C 0 0 0 0... |
rmd17_aspirin | 1,853 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3204 -0.4483 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 1.8800 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 0.7804 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 1.9999 -0.1283 C 0 0 0 0... |
rmd17_aspirin | 1,854 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8285 -1.2974 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 1.4696 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 -0.3313 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7289 1.0337 -0.6666 C 0 0 0 0... |
rmd17_aspirin | 1,855 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0118 -1.2778 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 1.3740 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 -0.5736 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 0.7265 -1.2561 C 0 0 0 0... |
rmd17_aspirin | 1,856 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9536 -1.1196 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 1.3014 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -0.4953 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 0.7409 -2.1020 C 0 0 0 0... |
rmd17_aspirin | 1,857 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8885 -1.2671 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 1.4079 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 -0.5273 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 0.8392 -1.1186 C 0 0 0 0... |
rmd17_aspirin | 1,858 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0662 -1.4379 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 1.2841 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 -0.5512 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 0.7443 -1.3682 C 0 0 0 0... |
rmd17_aspirin | 1,859 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9436 -1.0880 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2406 1.4069 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -0.4777 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 0.7713 -1.6552 C 0 0 0 0... |
rmd17_aspirin | 1,860 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2600 -0.4650 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 1.8404 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 0.8180 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 1.9792 0.0267 C 0 0 0 0... |
rmd17_aspirin | 1,861 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3149 -0.5917 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 0.8282 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 0.1907 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 0.8857 -1.8712 C 0 0 0 0... |
rmd17_aspirin | 1,862 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1997 -0.8973 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7196 1.0657 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 -0.4396 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 0.5223 -2.1137 C 0 0 0 0... |
rmd17_aspirin | 1,863 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9757 -1.2044 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 1.3378 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 -0.6480 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 0.6390 -2.0230 C 0 0 0 0... |
rmd17_aspirin | 1,864 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2420 -0.5963 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 1.1175 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 0.1208 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 0.9368 -1.9785 C 0 0 0 0... |
rmd17_aspirin | 1,865 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2571 -0.5086 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 1.8030 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 0.7518 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 1.9233 -0.0665 C 0 0 0 0... |
rmd17_aspirin | 1,866 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2751 -0.4037 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 2.1066 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 0.8420 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 2.0559 -0.0417 C 0 0 0 0... |
rmd17_aspirin | 1,867 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3518 -0.3574 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 1.6648 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 0.8530 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 1.8669 0.8367 C 0 0 0 0... |
rmd17_aspirin | 1,868 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0947 -1.1401 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 0.7649 -1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 -0.6995 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 0.2554 -2.2581 C 0 0 0 0... |
rmd17_aspirin | 1,869 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2256 -0.3847 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 2.0469 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 0.7990 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 2.0417 0.0833 C 0 0 0 0... |
rmd17_aspirin | 1,870 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2207 -0.4713 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 0.1578 -2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -0.1828 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 0.0429 -2.3589 C 0 0 0 0... |
rmd17_aspirin | 1,871 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1168 -1.0418 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 1.0960 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 -0.6048 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 0.4533 -2.1982 C 0 0 0 0... |
rmd17_aspirin | 1,872 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9762 -1.0518 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7387 1.0548 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -0.6261 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 0.4288 -2.1790 C 0 0 0 0... |
rmd17_aspirin | 1,873 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3153 -0.2597 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 1.8916 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8779 0.9769 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 2.0575 0.4662 C 0 0 0 0... |
rmd17_aspirin | 1,874 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7497 -1.5288 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 0.9249 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5140 -0.7059 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 0.4285 -2.0256 C 0 0 0 0... |
rmd17_aspirin | 1,875 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5973 -1.4637 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 0.9340 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -0.9815 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0225 0.2876 -2.4452 C 0 0 0 0... |
rmd17_aspirin | 1,876 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2036 0.1394 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 1.5500 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 1.0809 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 1.7561 -0.9397 C 0 0 0 0... |
rmd17_aspirin | 1,877 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0385 -1.2305 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 1.4932 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 -0.3467 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 0.9836 -1.0275 C 0 0 0 0... |
rmd17_aspirin | 1,878 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9652 -1.1606 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 1.4562 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -0.4222 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 0.8700 -1.7307 C 0 0 0 0... |
rmd17_aspirin | 1,879 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1111 -0.2990 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 1.7656 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 0.9663 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 1.9107 -0.3310 C 0 0 0 0... |
rmd17_aspirin | 1,880 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3081 -0.2774 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 1.8081 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 0.8715 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 1.9710 0.6801 C 0 0 0 0... |
rmd17_aspirin | 1,881 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0605 0.2060 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 1.2643 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 1.0884 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 1.6875 -1.0739 C 0 0 0 0... |
rmd17_aspirin | 1,882 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6700 -1.3028 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 1.0872 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -0.8996 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 0.3218 -2.2537 C 0 0 0 0... |
rmd17_aspirin | 1,883 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3213 -0.0155 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 1.4728 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 1.0380 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 1.8275 -0.9574 C 0 0 0 0... |
rmd17_aspirin | 1,884 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2075 -0.3867 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 1.9338 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 0.6727 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 1.8855 0.4388 C 0 0 0 0... |
rmd17_aspirin | 1,885 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1313 -0.6931 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 0.0977 -2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -0.2503 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 0.0783 -2.2915 C 0 0 0 0... |
rmd17_aspirin | 1,886 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4532 -0.0245 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 1.6497 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 1.2307 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 2.1461 -0.5555 C 0 0 0 0... |
rmd17_aspirin | 1,887 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8574 -1.1661 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 1.4842 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 -0.5184 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 0.8725 -1.3523 C 0 0 0 0... |
rmd17_aspirin | 1,888 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9603 -1.0412 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 1.0194 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 -0.5162 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0597 0.5305 -2.2257 C 0 0 0 0... |
rmd17_aspirin | 1,889 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2267 -1.1095 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 1.0418 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 -0.3607 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 0.6707 -1.5570 C 0 0 0 0... |
rmd17_aspirin | 1,890 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8737 -1.1173 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 1.2907 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 -0.5828 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 0.6203 -2.1582 C 0 0 0 0... |
rmd17_aspirin | 1,891 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9152 -1.2302 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 0.9650 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -0.6370 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 0.3697 -2.1481 C 0 0 0 0... |
rmd17_aspirin | 1,892 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0824 -1.2819 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 1.4523 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -0.4300 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 0.8763 -1.2524 C 0 0 0 0... |
rmd17_aspirin | 1,893 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0010 -1.0698 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 1.4391 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 -0.4607 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4057 0.8455 -1.6781 C 0 0 0 0... |
rmd17_aspirin | 1,894 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2686 -0.3959 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 1.7656 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 0.8812 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0520 1.9689 0.5188 C 0 0 0 0... |
rmd17_aspirin | 1,895 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8251 -1.2763 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5490 1.5227 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 -0.4482 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 0.9565 -0.7671 C 0 0 0 0... |
rmd17_aspirin | 1,896 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1367 -1.1505 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 1.0341 -1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 -0.5139 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 0.6643 -2.0328 C 0 0 0 0... |
rmd17_aspirin | 1,897 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3547 -0.4014 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 1.7987 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 0.8742 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 1.9629 0.3847 C 0 0 0 0... |
rmd17_aspirin | 1,898 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7184 -1.4531 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 0.8949 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -0.6035 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 0.4678 -2.0009 C 0 0 0 0... |
rmd17_aspirin | 1,899 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0311 -1.1869 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 1.0199 -1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 -0.7358 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 0.4406 -2.1275 C 0 0 0 0... |
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