mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 2,000 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3225 -0.4869 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 1.8282 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 0.7802 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 1.9146 -0.0641 C 0 0 0 0... |
rmd17_aspirin | 2,001 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6288 -1.6643 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 0.9604 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 -0.9237 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 0.3018 -2.1370 C 0 0 0 0... |
rmd17_aspirin | 2,002 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1819 -0.6140 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 0.1764 -2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 -0.4398 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 0.0831 -2.3733 C 0 0 0 0... |
rmd17_aspirin | 2,003 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.3873 -1.7434 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 1.0966 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -1.0205 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 0.3789 -1.7952 C 0 0 0 0... |
rmd17_aspirin | 2,004 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2023 -0.0000 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8771 1.5327 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 1.2605 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 1.9566 -0.7789 C 0 0 0 0... |
rmd17_aspirin | 2,005 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0012 -1.3233 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 1.2352 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7654 -0.5942 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 0.6937 -1.4332 C 0 0 0 0... |
rmd17_aspirin | 2,006 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3315 -0.3892 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 1.8119 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 0.9121 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 2.0265 0.1829 C 0 0 0 0... |
rmd17_aspirin | 2,007 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3761 -0.6137 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 0.6714 -2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0411 -0.0654 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 0.5157 -2.0708 C 0 0 0 0... |
rmd17_aspirin | 2,008 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3722 -0.2787 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 1.9807 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 0.9572 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1474 2.1095 0.0216 C 0 0 0 0... |
rmd17_aspirin | 2,009 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3138 -0.3748 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 1.7098 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 0.9937 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 1.9659 0.3540 C 0 0 0 0... |
rmd17_aspirin | 2,010 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3954 -0.2808 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 1.9389 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 0.9020 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 2.1019 0.2882 C 0 0 0 0... |
rmd17_aspirin | 2,011 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2666 -0.3037 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 1.6412 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 0.9525 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 1.8296 0.7915 C 0 0 0 0... |
rmd17_aspirin | 2,012 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8930 -1.1594 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 1.3297 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -0.5774 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 0.6963 -1.9482 C 0 0 0 0... |
rmd17_aspirin | 2,013 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7594 -1.3019 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 1.5097 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -0.4046 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 0.9554 -0.9641 C 0 0 0 0... |
rmd17_aspirin | 2,014 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1092 -1.0781 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 0.8401 -1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 -0.3845 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 0.6261 -2.0333 C 0 0 0 0... |
rmd17_aspirin | 2,015 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2421 -0.3984 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 2.0886 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 0.8164 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3051 1.9874 0.4622 C 0 0 0 0... |
rmd17_aspirin | 2,016 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6606 -1.5012 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 1.0984 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -0.7667 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 0.4999 -1.8799 C 0 0 0 0... |
rmd17_aspirin | 2,017 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6314 -1.4552 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 1.0382 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 -0.6740 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 0.5323 -2.0589 C 0 0 0 0... |
rmd17_aspirin | 2,018 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2762 -0.5727 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 0.6396 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 0.3021 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 0.9000 -1.8945 C 0 0 0 0... |
rmd17_aspirin | 2,019 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0254 -1.2237 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 0.9874 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4420 -0.6963 -1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 0.2671 -2.2848 C 0 0 0 0... |
rmd17_aspirin | 2,020 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3636 -0.4151 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7406 1.7392 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 0.8048 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 1.8924 -0.4326 C 0 0 0 0... |
rmd17_aspirin | 2,021 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8633 -1.1837 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 1.5101 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -0.4467 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 0.8729 -1.2909 C 0 0 0 0... |
rmd17_aspirin | 2,022 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2097 -0.8851 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 0.7294 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 -0.6411 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 0.1455 -2.2387 C 0 0 0 0... |
rmd17_aspirin | 2,023 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0718 -1.1216 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8376 1.0238 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 -0.5891 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 0.5310 -2.0318 C 0 0 0 0... |
rmd17_aspirin | 2,024 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6392 -1.5443 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 1.0737 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 -0.7886 -1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 0.5219 -1.9140 C 0 0 0 0... |
rmd17_aspirin | 2,025 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1304 -0.8513 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 1.0482 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6941 -0.4374 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.4716 -2.1036 C 0 0 0 0... |
rmd17_aspirin | 2,026 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8825 -1.3470 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9138 1.1687 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.7998 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 0.5184 -2.0320 C 0 0 0 0... |
rmd17_aspirin | 2,027 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9545 -1.1344 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 1.2437 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 -0.6546 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 0.6438 -1.8608 C 0 0 0 0... |
rmd17_aspirin | 2,028 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9365 -1.2336 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9419 1.2190 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 -0.6562 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 0.5566 -2.2285 C 0 0 0 0... |
rmd17_aspirin | 2,029 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1147 -1.0256 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 1.2480 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 -0.3760 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 0.7408 -1.8271 C 0 0 0 0... |
rmd17_aspirin | 2,030 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2553 -0.3945 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0515 1.9229 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0244 0.7379 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 1.8561 0.5183 C 0 0 0 0... |
rmd17_aspirin | 2,031 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2001 0.1543 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 1.4505 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 1.1995 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 2.0019 -0.7526 C 0 0 0 0... |
rmd17_aspirin | 2,032 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3053 -0.4093 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 1.7316 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 0.8173 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 1.9671 0.3277 C 0 0 0 0... |
rmd17_aspirin | 2,033 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8445 -1.2318 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8638 1.2622 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -0.7114 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 0.5381 -2.1249 C 0 0 0 0... |
rmd17_aspirin | 2,034 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8466 -1.2424 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 1.5050 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 -0.4943 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 0.8415 -1.0486 C 0 0 0 0... |
rmd17_aspirin | 2,035 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3242 -0.4620 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 1.7289 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 0.9150 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 1.9192 -0.1373 C 0 0 0 0... |
rmd17_aspirin | 2,036 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2393 -0.6092 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 0.7815 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 -0.1361 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 0.6316 -2.1206 C 0 0 0 0... |
rmd17_aspirin | 2,037 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8567 -1.2349 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9447 1.1624 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 -0.6695 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 0.5296 -2.0639 C 0 0 0 0... |
rmd17_aspirin | 2,038 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1848 -0.8752 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 1.1517 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 -0.0129 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 1.0518 -1.8433 C 0 0 0 0... |
rmd17_aspirin | 2,039 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2815 -0.2985 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 1.9607 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 1.0114 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 2.1006 0.0077 C 0 0 0 0... |
rmd17_aspirin | 2,040 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3176 -0.2376 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 1.4060 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 0.9575 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 1.8034 -0.8404 C 0 0 0 0... |
rmd17_aspirin | 2,041 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1155 -1.0473 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 1.2334 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 -0.4841 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 0.5868 -1.9878 C 0 0 0 0... |
rmd17_aspirin | 2,042 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7522 -1.3773 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 1.4401 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -0.5773 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 0.8089 -1.0129 C 0 0 0 0... |
rmd17_aspirin | 2,043 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3268 -0.3354 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 1.9590 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 0.7441 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 1.8693 -0.7533 C 0 0 0 0... |
rmd17_aspirin | 2,044 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6144 -1.5477 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 1.1036 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3147 -0.7210 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 0.6254 -2.0128 C 0 0 0 0... |
rmd17_aspirin | 2,045 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0743 -0.2753 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 1.7516 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 0.8305 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 1.7731 -0.6382 C 0 0 0 0... |
rmd17_aspirin | 2,046 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5339 -1.5863 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1026 1.1670 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 -1.0082 -1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 0.4004 -1.9770 C 0 0 0 0... |
rmd17_aspirin | 2,047 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7457 -1.5349 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 1.0039 -1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 -0.8566 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 0.3795 -2.0913 C 0 0 0 0... |
rmd17_aspirin | 2,048 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7226 -1.2853 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 1.4057 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 -0.5729 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 0.8024 -1.2369 C 0 0 0 0... |
rmd17_aspirin | 2,049 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2650 -0.3492 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 1.6602 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 0.8517 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 1.8929 -0.6704 C 0 0 0 0... |
rmd17_aspirin | 2,050 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3315 -0.3302 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 1.8268 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 0.9217 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 2.0345 0.3589 C 0 0 0 0... |
rmd17_aspirin | 2,051 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1389 -1.0984 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8203 1.1062 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 -0.8687 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 0.2632 -2.2620 C 0 0 0 0... |
rmd17_aspirin | 2,052 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9549 -1.2912 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 1.1693 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 -0.7746 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 0.3972 -2.2402 C 0 0 0 0... |
rmd17_aspirin | 2,053 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2699 -0.3570 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 1.8772 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 0.9074 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 2.0567 0.1967 C 0 0 0 0... |
rmd17_aspirin | 2,054 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2654 -0.3546 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 1.8155 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 0.9092 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0403 1.9979 -0.1974 C 0 0 0 0... |
rmd17_aspirin | 2,055 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2108 -0.2216 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 0.7486 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8538 0.5007 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 0.8608 -1.9265 C 0 0 0 0... |
rmd17_aspirin | 2,056 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3451 -0.5192 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 1.8600 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 0.7373 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 1.9156 0.0795 C 0 0 0 0... |
rmd17_aspirin | 2,057 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9965 -1.1144 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 1.1928 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 -0.5201 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 0.6895 -2.0861 C 0 0 0 0... |
rmd17_aspirin | 2,058 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9279 0.4403 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 1.2155 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 1.3304 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 1.6789 -0.9824 C 0 0 0 0... |
rmd17_aspirin | 2,059 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1703 -1.0057 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 0.9758 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 -0.6282 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 0.3803 -2.3303 C 0 0 0 0... |
rmd17_aspirin | 2,060 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8331 -1.2680 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 1.4981 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -0.5569 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 0.8546 -0.9616 C 0 0 0 0... |
rmd17_aspirin | 2,061 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2395 -0.3883 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 2.0538 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 0.7594 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3932 1.9686 0.2227 C 0 0 0 0... |
rmd17_aspirin | 2,062 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2299 -0.3630 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 2.0510 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 0.7319 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 2.0204 0.2249 C 0 0 0 0... |
rmd17_aspirin | 2,063 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3172 -0.3829 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 2.0409 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 0.8210 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 2.0603 0.0397 C 0 0 0 0... |
rmd17_aspirin | 2,064 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1479 -1.0381 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 1.0449 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 -0.6447 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 0.4303 -2.2197 C 0 0 0 0... |
rmd17_aspirin | 2,065 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8629 -1.2967 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 1.0090 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 -0.5851 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 0.5434 -1.9161 C 0 0 0 0... |
rmd17_aspirin | 2,066 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2919 0.0957 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 1.4065 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 1.1776 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 1.7662 -0.9623 C 0 0 0 0... |
rmd17_aspirin | 2,067 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0366 -1.0162 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 1.1116 -1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -0.6390 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 0.4908 -2.0917 C 0 0 0 0... |
rmd17_aspirin | 2,068 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1797 -0.4621 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 1.8823 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 0.7221 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 1.8954 0.1077 C 0 0 0 0... |
rmd17_aspirin | 2,069 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8084 -1.3799 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7749 1.4350 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -0.7184 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 0.6559 -0.7911 C 0 0 0 0... |
rmd17_aspirin | 2,070 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9410 -1.0785 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 1.2585 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 -0.5547 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 0.6200 -2.1506 C 0 0 0 0... |
rmd17_aspirin | 2,071 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1493 -0.3134 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 1.8337 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 0.8962 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2712 1.9451 0.4939 C 0 0 0 0... |
rmd17_aspirin | 2,072 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8059 -1.3904 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 1.4486 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 -0.4704 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6275 0.9054 -1.0278 C 0 0 0 0... |
rmd17_aspirin | 2,073 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0651 -0.2969 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 1.8916 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 0.8112 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 1.9199 0.4195 C 0 0 0 0... |
rmd17_aspirin | 2,074 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7848 -1.2959 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 1.3283 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -0.5582 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 0.6859 -2.0465 C 0 0 0 0... |
rmd17_aspirin | 2,075 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9990 -0.9406 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 0.9808 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -0.7559 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 0.2097 -2.3348 C 0 0 0 0... |
rmd17_aspirin | 2,076 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1171 -0.9861 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 1.1377 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 -0.4379 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 0.5095 -2.0838 C 0 0 0 0... |
rmd17_aspirin | 2,077 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2381 -0.3949 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 1.9598 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 0.7115 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 1.9240 -0.6592 C 0 0 0 0... |
rmd17_aspirin | 2,078 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3364 -0.3160 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 1.9075 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 0.9260 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 1.9616 -0.3737 C 0 0 0 0... |
rmd17_aspirin | 2,079 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8884 -1.3000 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 1.4867 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 -0.4696 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 0.9206 -0.9120 C 0 0 0 0... |
rmd17_aspirin | 2,080 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1607 -1.0622 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 1.0639 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 -0.5755 -1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 0.4445 -2.3364 C 0 0 0 0... |
rmd17_aspirin | 2,081 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2050 -0.9733 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5652 0.6883 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 -0.4742 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 0.3603 -2.0534 C 0 0 0 0... |
rmd17_aspirin | 2,082 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3515 -0.4765 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 1.8231 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8827 0.8143 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0437 1.9463 -0.1169 C 0 0 0 0... |
rmd17_aspirin | 2,083 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1401 -0.8478 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9991 1.1940 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 -0.5480 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 0.5773 -2.0033 C 0 0 0 0... |
rmd17_aspirin | 2,084 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2047 0.1398 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 1.5448 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 1.0845 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 1.7555 -0.9462 C 0 0 0 0... |
rmd17_aspirin | 2,085 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9166 -1.2219 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 1.5030 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0278 -0.5316 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 0.8374 -0.8886 C 0 0 0 0... |
rmd17_aspirin | 2,086 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2223 -0.1819 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 1.7187 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 0.9097 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 1.8879 0.8124 C 0 0 0 0... |
rmd17_aspirin | 2,087 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1672 -0.3647 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 1.9841 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 0.8437 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 2.0259 0.0305 C 0 0 0 0... |
rmd17_aspirin | 2,088 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4668 -0.2033 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 1.5682 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 0.9204 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 1.8479 -0.8723 C 0 0 0 0... |
rmd17_aspirin | 2,089 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9846 -0.9322 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 1.3128 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5105 -0.6143 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 0.5750 -1.9992 C 0 0 0 0... |
rmd17_aspirin | 2,090 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2327 -0.3265 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 2.1206 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 0.8336 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 1.9918 0.2313 C 0 0 0 0... |
rmd17_aspirin | 2,091 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6558 -1.3198 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 0.9855 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 -0.8488 -1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 0.4520 -2.1314 C 0 0 0 0... |
rmd17_aspirin | 2,092 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7739 -1.1456 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 1.5369 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 -0.4216 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 0.9925 -0.7320 C 0 0 0 0... |
rmd17_aspirin | 2,093 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0678 -1.2243 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 0.8558 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 -0.7816 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 0.2859 -2.1927 C 0 0 0 0... |
rmd17_aspirin | 2,094 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3877 -0.6118 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 0.5293 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 -0.0581 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 0.4714 -2.1282 C 0 0 0 0... |
rmd17_aspirin | 2,095 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8721 -1.2640 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 1.3722 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 -0.4338 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 0.9269 -0.7711 C 0 0 0 0... |
rmd17_aspirin | 2,096 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8980 -1.0428 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 1.3020 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 -0.5306 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8376 0.6629 -2.0831 C 0 0 0 0... |
rmd17_aspirin | 2,097 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2229 -0.7897 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 1.4332 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 0.2075 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 1.4268 -1.4260 C 0 0 0 0... |
rmd17_aspirin | 2,098 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1620 -0.8833 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 1.0002 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 -0.4101 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 0.4363 -2.1629 C 0 0 0 0... |
rmd17_aspirin | 2,099 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1582 -0.8136 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 0.9237 -1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6355 -0.4285 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 0.5359 -2.1812 C 0 0 0 0... |
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