mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 1,300 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2619 0.1051 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 1.4159 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0138 0.9984 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 1.6047 -1.1086 C 0 0 0 0... |
rmd17_aspirin | 1,301 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2364 -1.0684 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 1.0356 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 -0.5892 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 0.4386 -2.2361 C 0 0 0 0... |
rmd17_aspirin | 1,302 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2362 -0.3697 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 1.7029 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 0.8021 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 1.7836 -0.6447 C 0 0 0 0... |
rmd17_aspirin | 1,303 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3578 -0.3747 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 1.7772 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 0.9594 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 2.0370 0.5094 C 0 0 0 0... |
rmd17_aspirin | 1,304 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9611 -1.3950 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 1.3008 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9218 -0.4742 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 0.8515 -1.1816 C 0 0 0 0... |
rmd17_aspirin | 1,305 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1529 -0.3493 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 1.9134 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 0.8948 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 2.0471 0.1960 C 0 0 0 0... |
rmd17_aspirin | 1,306 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9787 -1.0986 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 0.9726 -1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 -0.5581 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 0.4893 -2.1684 C 0 0 0 0... |
rmd17_aspirin | 1,307 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1049 -0.3759 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 0.4153 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8165 0.1954 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 0.5903 -2.0450 C 0 0 0 0... |
rmd17_aspirin | 1,308 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9173 -1.2562 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 1.1526 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 -0.5395 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 0.7341 -2.0043 C 0 0 0 0... |
rmd17_aspirin | 1,309 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1144 -0.8681 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 1.0657 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 -0.3799 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 0.5644 -1.9946 C 0 0 0 0... |
rmd17_aspirin | 1,310 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2030 -0.2947 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 0.8307 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8043 0.4370 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 1.0402 -1.9056 C 0 0 0 0... |
rmd17_aspirin | 1,311 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1557 -0.7178 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 0.2434 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7235 -0.3929 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 -0.0224 -2.3823 C 0 0 0 0... |
rmd17_aspirin | 1,312 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0030 -1.1104 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 1.0402 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -0.5449 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 0.4994 -2.1594 C 0 0 0 0... |
rmd17_aspirin | 1,313 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9623 -1.1508 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 1.0630 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 -0.4657 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 0.6185 -2.0917 C 0 0 0 0... |
rmd17_aspirin | 1,314 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2278 -0.3732 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 1.7454 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 0.9543 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 2.0057 0.3060 C 0 0 0 0... |
rmd17_aspirin | 1,315 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2816 -0.3267 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 2.0552 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 0.9110 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 2.0848 0.0658 C 0 0 0 0... |
rmd17_aspirin | 1,316 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7946 -1.2128 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 1.3070 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3984 -0.6074 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 0.6385 -2.1055 C 0 0 0 0... |
rmd17_aspirin | 1,317 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6646 -1.3022 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 0.8113 -2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 -0.9206 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 0.1082 -2.4974 C 0 0 0 0... |
rmd17_aspirin | 1,318 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8444 -1.3253 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 1.3941 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -0.5583 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 0.7989 -1.0185 C 0 0 0 0... |
rmd17_aspirin | 1,319 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2813 -0.4847 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 1.8430 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 0.7884 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 1.9573 0.2867 C 0 0 0 0... |
rmd17_aspirin | 1,320 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7801 -1.2691 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0538 1.2808 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 -0.6324 -1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 0.6497 -1.9554 C 0 0 0 0... |
rmd17_aspirin | 1,321 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3279 -0.3550 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 1.7885 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 0.8150 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 1.8930 0.7710 C 0 0 0 0... |
rmd17_aspirin | 1,322 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2198 -0.3827 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 2.0020 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 0.7888 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 2.0322 -0.0988 C 0 0 0 0... |
rmd17_aspirin | 1,323 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0836 -1.1588 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 1.0740 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 -0.4861 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9385 0.6825 -2.0636 C 0 0 0 0... |
rmd17_aspirin | 1,324 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1515 -0.7681 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 1.3869 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 0.0346 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 1.1373 -1.6688 C 0 0 0 0... |
rmd17_aspirin | 1,325 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8626 -1.1799 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 1.3328 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8642 -0.5847 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 0.7553 -1.1010 C 0 0 0 0... |
rmd17_aspirin | 1,326 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2966 -0.8014 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 0.8539 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 0.0355 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1034 0.8864 -1.7111 C 0 0 0 0... |
rmd17_aspirin | 1,327 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2373 -1.0228 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 0.8642 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 -0.3934 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8841 0.5227 -2.0387 C 0 0 0 0... |
rmd17_aspirin | 1,328 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9085 -1.3687 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 1.3997 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 -0.5360 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5695 0.8363 -1.0363 C 0 0 0 0... |
rmd17_aspirin | 1,329 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2807 -0.9653 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 0.8136 -1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 -0.3887 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1073 0.4560 -2.0236 C 0 0 0 0... |
rmd17_aspirin | 1,330 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3301 -0.2677 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 1.9271 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8894 0.9743 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 2.0011 0.7117 C 0 0 0 0... |
rmd17_aspirin | 1,331 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2712 -0.4511 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 1.7347 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 0.8105 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 1.9285 0.3012 C 0 0 0 0... |
rmd17_aspirin | 1,332 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0515 -1.2020 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 1.0599 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 -0.6247 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 0.4822 -2.1380 C 0 0 0 0... |
rmd17_aspirin | 1,333 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9635 -1.1972 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 1.4680 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 -0.3108 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7430 1.0017 -0.8871 C 0 0 0 0... |
rmd17_aspirin | 1,334 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9154 -1.1796 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 1.2044 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 -0.6519 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 0.5175 -2.0016 C 0 0 0 0... |
rmd17_aspirin | 1,335 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2041 -0.3353 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 1.7617 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 0.8800 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 1.9718 -0.4665 C 0 0 0 0... |
rmd17_aspirin | 1,336 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9535 -1.1065 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 1.2197 -1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 -0.4446 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1536 0.7647 -2.1265 C 0 0 0 0... |
rmd17_aspirin | 1,337 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4373 -0.3392 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6463 1.5983 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 0.9282 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 1.9393 -0.6215 C 0 0 0 0... |
rmd17_aspirin | 1,338 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2344 -0.4034 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 2.0450 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 0.7496 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 2.0220 -0.0971 C 0 0 0 0... |
rmd17_aspirin | 1,339 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9472 -1.4058 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 1.3741 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 -0.5233 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 0.8113 -1.2555 C 0 0 0 0... |
rmd17_aspirin | 1,340 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7671 -1.2613 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 1.4076 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 -0.5468 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 0.8051 -0.9705 C 0 0 0 0... |
rmd17_aspirin | 1,341 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2137 -0.1909 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 1.7375 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 0.8556 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 1.8281 -0.7927 C 0 0 0 0... |
rmd17_aspirin | 1,342 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2500 -0.3785 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 1.9072 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 0.7893 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 1.9477 0.3256 C 0 0 0 0... |
rmd17_aspirin | 1,343 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1030 -1.0674 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6897 1.0648 -1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -0.5185 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 0.5210 -2.1099 C 0 0 0 0... |
rmd17_aspirin | 1,344 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4032 -0.3789 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 1.9052 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 0.9019 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0272 2.0378 0.2825 C 0 0 0 0... |
rmd17_aspirin | 1,345 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3359 -0.4338 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 1.9055 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 0.7360 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 1.9568 0.2981 C 0 0 0 0... |
rmd17_aspirin | 1,346 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2549 -0.8781 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 0.9336 -1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5580 -0.3577 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 0.5126 -2.2180 C 0 0 0 0... |
rmd17_aspirin | 1,347 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9016 -1.3181 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 1.4374 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 -0.5464 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 0.7731 -1.2314 C 0 0 0 0... |
rmd17_aspirin | 1,348 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2444 -0.2921 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 1.9382 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9147 0.8577 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 2.0153 -0.0276 C 0 0 0 0... |
rmd17_aspirin | 1,349 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7551 -1.2881 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6236 1.5079 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -0.4804 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 0.9742 -0.7533 C 0 0 0 0... |
rmd17_aspirin | 1,350 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1549 -0.2628 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 1.6950 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 0.8776 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 1.8699 -0.6677 C 0 0 0 0... |
rmd17_aspirin | 1,351 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1703 -0.2475 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 1.7661 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 1.0252 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 2.0789 -0.1820 C 0 0 0 0... |
rmd17_aspirin | 1,352 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9212 -1.3698 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 1.4228 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -0.4694 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 0.8731 -0.8086 C 0 0 0 0... |
rmd17_aspirin | 1,353 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8206 -1.3486 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4116 1.3561 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 -0.5021 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 0.8394 -0.9647 C 0 0 0 0... |
rmd17_aspirin | 1,354 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6846 -1.2850 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 1.3781 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -0.4710 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 0.8724 -0.5702 C 0 0 0 0... |
rmd17_aspirin | 1,355 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1872 -0.3649 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 1.8554 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 0.8625 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 1.9570 -0.1946 C 0 0 0 0... |
rmd17_aspirin | 1,356 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9698 -1.3816 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1620 1.3099 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 -0.5748 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2652 0.7440 -1.5894 C 0 0 0 0... |
rmd17_aspirin | 1,357 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0382 -1.0352 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 1.0281 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 -0.5826 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 0.4613 -2.1318 C 0 0 0 0... |
rmd17_aspirin | 1,358 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2056 -0.3950 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9353 1.9693 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 0.7733 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 2.0166 -0.3400 C 0 0 0 0... |
rmd17_aspirin | 1,359 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7894 -1.5599 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 1.0717 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 -0.6933 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 0.5835 -1.8010 C 0 0 0 0... |
rmd17_aspirin | 1,360 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2589 -0.2446 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 1.9965 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 0.9483 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3494 1.9853 -0.4437 C 0 0 0 0... |
rmd17_aspirin | 1,361 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9164 -1.3097 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 1.3428 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -0.4938 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 0.8554 -1.1833 C 0 0 0 0... |
rmd17_aspirin | 1,362 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2527 -0.3707 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 1.7113 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 0.8317 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 1.8388 -0.3476 C 0 0 0 0... |
rmd17_aspirin | 1,363 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2235 -0.4049 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 1.9481 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 0.8775 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 2.0952 0.1519 C 0 0 0 0... |
rmd17_aspirin | 1,364 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8963 -1.2234 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 1.2459 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 -0.5718 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 0.6867 -1.7799 C 0 0 0 0... |
rmd17_aspirin | 1,365 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7896 -1.4035 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 1.3014 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 -0.5363 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 0.8335 -1.3854 C 0 0 0 0... |
rmd17_aspirin | 1,366 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8193 -1.3532 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 1.3203 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 -0.5484 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 0.7667 -1.4983 C 0 0 0 0... |
rmd17_aspirin | 1,367 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9609 -1.1417 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 1.2084 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -0.5148 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 0.5768 -2.0779 C 0 0 0 0... |
rmd17_aspirin | 1,368 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0925 -1.2228 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 1.0380 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -0.6197 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 0.5210 -1.8256 C 0 0 0 0... |
rmd17_aspirin | 1,369 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8133 -1.3487 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 0.9769 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -0.7282 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 0.4294 -2.2268 C 0 0 0 0... |
rmd17_aspirin | 1,370 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2917 -0.2394 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 1.5062 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 0.8784 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 1.7248 -0.7475 C 0 0 0 0... |
rmd17_aspirin | 1,371 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2494 -0.4112 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 2.1372 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 0.7544 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 2.0196 -0.1166 C 0 0 0 0... |
rmd17_aspirin | 1,372 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1999 -0.5429 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5479 1.1415 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 0.3873 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8595 1.2226 -1.7634 C 0 0 0 0... |
rmd17_aspirin | 1,373 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9459 -1.2182 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 1.3543 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 -0.6791 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 0.6573 -1.9452 C 0 0 0 0... |
rmd17_aspirin | 1,374 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5729 -1.3791 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 1.3817 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 -0.5690 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5725 0.8107 -1.2743 C 0 0 0 0... |
rmd17_aspirin | 1,375 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0201 -1.0897 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 1.1823 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -0.4869 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 0.6931 -1.9334 C 0 0 0 0... |
rmd17_aspirin | 1,376 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2582 -0.3249 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 1.9277 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 0.9163 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 1.9930 0.3982 C 0 0 0 0... |
rmd17_aspirin | 1,377 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1383 -1.0074 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 1.0053 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -0.5848 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 0.5042 -2.0486 C 0 0 0 0... |
rmd17_aspirin | 1,378 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9539 -1.1476 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 1.2512 -1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -0.5647 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 0.7206 -2.0442 C 0 0 0 0... |
rmd17_aspirin | 1,379 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2807 -0.3323 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 1.9205 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 0.8272 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 1.9807 0.5146 C 0 0 0 0... |
rmd17_aspirin | 1,380 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9605 -1.2855 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 1.0761 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 -0.7555 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 0.5541 -2.0126 C 0 0 0 0... |
rmd17_aspirin | 1,381 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.2552 -1.6040 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 1.1388 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 -0.9551 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 0.4302 -2.2345 C 0 0 0 0... |
rmd17_aspirin | 1,382 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2430 -0.7479 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 1.4274 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 0.2397 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 1.3166 -1.4147 C 0 0 0 0... |
rmd17_aspirin | 1,383 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0306 -1.1272 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 1.0335 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -0.6010 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 0.5063 -2.0164 C 0 0 0 0... |
rmd17_aspirin | 1,384 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8649 -1.2451 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 1.1914 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 -0.6153 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 0.6807 -1.9045 C 0 0 0 0... |
rmd17_aspirin | 1,385 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1464 -1.1448 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 1.0171 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 -0.6380 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.4926 -1.9982 C 0 0 0 0... |
rmd17_aspirin | 1,386 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3113 -0.4311 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 1.7800 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 0.9087 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 2.0664 -0.2169 C 0 0 0 0... |
rmd17_aspirin | 1,387 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0286 -1.2175 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 1.1660 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 -0.5890 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 0.5403 -1.7757 C 0 0 0 0... |
rmd17_aspirin | 1,388 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2761 -0.3293 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 1.6949 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 0.8712 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 1.9364 0.5199 C 0 0 0 0... |
rmd17_aspirin | 1,389 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2402 -0.9271 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 0.9392 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 -0.4675 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 0.5837 -2.0201 C 0 0 0 0... |
rmd17_aspirin | 1,390 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8034 -1.2968 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 1.3378 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7085 -0.4225 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 0.9143 -1.3013 C 0 0 0 0... |
rmd17_aspirin | 1,391 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0163 -1.1492 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 1.0605 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -0.5800 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 0.6083 -2.1583 C 0 0 0 0... |
rmd17_aspirin | 1,392 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0511 -0.8848 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 1.0928 -1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 -0.6623 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 0.3039 -2.3927 C 0 0 0 0... |
rmd17_aspirin | 1,393 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9597 -1.3256 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3484 1.4125 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 -0.5042 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 0.8147 -0.8607 C 0 0 0 0... |
rmd17_aspirin | 1,394 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2974 -0.3394 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 1.8497 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 0.9386 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 2.0505 -0.0693 C 0 0 0 0... |
rmd17_aspirin | 1,395 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2316 -0.9076 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 0.7893 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 -0.4977 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 0.2482 -2.0943 C 0 0 0 0... |
rmd17_aspirin | 1,396 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3007 -0.8553 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 0.8056 -1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -0.4281 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 0.3292 -2.3986 C 0 0 0 0... |
rmd17_aspirin | 1,397 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2092 -0.8712 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5762 0.7041 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -0.5320 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.3206 -2.1991 C 0 0 0 0... |
rmd17_aspirin | 1,398 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0378 -1.0438 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 0.9409 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -0.6194 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 0.3720 -2.2893 C 0 0 0 0... |
rmd17_aspirin | 1,399 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9639 -1.1056 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 1.0967 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3167 -0.6500 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 0.4768 -2.2421 C 0 0 0 0... |
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