mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 3,000 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1400 -1.0614 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 1.1503 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 -0.4243 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 0.6731 -1.9125 C 0 0 0 0... |
rmd17_aspirin | 3,001 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7668 -1.3711 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 1.0085 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 -0.7095 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 0.5061 -2.1298 C 0 0 0 0... |
rmd17_aspirin | 3,002 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2533 -0.3942 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 1.8510 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 0.8422 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 2.0596 -0.2432 C 0 0 0 0... |
rmd17_aspirin | 3,003 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8014 -1.5161 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 1.1739 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -0.7917 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 0.4884 -1.7668 C 0 0 0 0... |
rmd17_aspirin | 3,004 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4008 -0.4984 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 1.7572 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 0.7961 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 1.9584 0.2317 C 0 0 0 0... |
rmd17_aspirin | 3,005 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4813 -1.5361 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 0.9876 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 -0.7917 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0747 0.5407 -1.9359 C 0 0 0 0... |
rmd17_aspirin | 3,006 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2779 -0.2581 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 1.7479 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 0.9667 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 1.9750 0.6412 C 0 0 0 0... |
rmd17_aspirin | 3,007 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2200 -0.8572 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 1.2400 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 0.1564 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 1.1343 -1.8376 C 0 0 0 0... |
rmd17_aspirin | 3,008 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8927 -1.3522 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 1.3648 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -0.5641 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 0.8258 -1.1535 C 0 0 0 0... |
rmd17_aspirin | 3,009 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0846 -1.1158 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 0.8698 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 -0.6490 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 0.3996 -2.2031 C 0 0 0 0... |
rmd17_aspirin | 3,010 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2839 -0.3101 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 1.9633 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9552 0.8641 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 2.0325 -0.4169 C 0 0 0 0... |
rmd17_aspirin | 3,011 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0570 -1.1181 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 1.1408 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 -0.5978 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 0.5858 -2.0581 C 0 0 0 0... |
rmd17_aspirin | 3,012 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1919 -0.9495 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 0.9677 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 -0.4409 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 0.5145 -2.2162 C 0 0 0 0... |
rmd17_aspirin | 3,013 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3364 -0.3269 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 1.7643 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 0.9675 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 2.0134 -0.3918 C 0 0 0 0... |
rmd17_aspirin | 3,014 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0336 -1.1302 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 0.9305 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 -0.4712 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 0.5987 -2.0562 C 0 0 0 0... |
rmd17_aspirin | 3,015 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3449 -0.4739 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 1.8017 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 0.7147 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 1.8529 0.1272 C 0 0 0 0... |
rmd17_aspirin | 3,016 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1309 -0.5932 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 1.1774 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8342 0.2972 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 1.1581 -1.8876 C 0 0 0 0... |
rmd17_aspirin | 3,017 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0432 -1.0777 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 1.2827 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -0.6285 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 0.5998 -1.9496 C 0 0 0 0... |
rmd17_aspirin | 3,018 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8456 -1.2037 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 1.1987 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -0.6515 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 0.5952 -2.1713 C 0 0 0 0... |
rmd17_aspirin | 3,019 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3076 -0.2386 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 2.0670 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 0.9974 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 2.1164 -0.4066 C 0 0 0 0... |
rmd17_aspirin | 3,020 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1820 -0.3301 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 2.0313 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 0.8732 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 2.0989 -0.0236 C 0 0 0 0... |
rmd17_aspirin | 3,021 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2739 -0.7413 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 1.1942 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 -0.2852 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 0.7113 -1.8712 C 0 0 0 0... |
rmd17_aspirin | 3,022 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0189 -1.2851 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 0.9707 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -0.5538 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9753 0.4929 -1.9310 C 0 0 0 0... |
rmd17_aspirin | 3,023 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2840 -0.3889 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 1.8681 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 0.8807 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 2.0019 -0.1330 C 0 0 0 0... |
rmd17_aspirin | 3,024 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1432 -0.9868 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 0.8787 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 -0.5954 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 0.3051 -2.1457 C 0 0 0 0... |
rmd17_aspirin | 3,025 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5193 -1.3665 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7039 1.3617 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -0.7675 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6839 0.6493 -1.3865 C 0 0 0 0... |
rmd17_aspirin | 3,026 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2497 -0.1013 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 1.4625 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8285 1.0359 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 1.9029 -0.9013 C 0 0 0 0... |
rmd17_aspirin | 3,027 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2490 -0.4321 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 1.8466 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 0.8665 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 2.0334 0.0753 C 0 0 0 0... |
rmd17_aspirin | 3,028 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2895 -0.3162 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 1.8080 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 0.7208 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2180 1.8190 -0.7599 C 0 0 0 0... |
rmd17_aspirin | 3,029 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4235 -0.3489 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6291 1.8880 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8514 0.9044 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 2.0622 0.3042 C 0 0 0 0... |
rmd17_aspirin | 3,030 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2354 -0.3737 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 2.0586 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 0.7530 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 1.9838 0.2222 C 0 0 0 0... |
rmd17_aspirin | 3,031 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0978 -0.8851 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 0.8859 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 -0.4517 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 0.4273 -2.1889 C 0 0 0 0... |
rmd17_aspirin | 3,032 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0549 -1.0226 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 1.0386 -1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 -0.5852 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 0.4674 -2.2241 C 0 0 0 0... |
rmd17_aspirin | 3,033 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8850 -1.2168 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 0.9750 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 -0.7644 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 0.3863 -2.1125 C 0 0 0 0... |
rmd17_aspirin | 3,034 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8965 -1.3361 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 1.0790 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -0.6401 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 0.5366 -1.7573 C 0 0 0 0... |
rmd17_aspirin | 3,035 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2950 -0.3575 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7383 1.7362 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9467 0.7761 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 1.8615 -0.5715 C 0 0 0 0... |
rmd17_aspirin | 3,036 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8588 -1.3654 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 1.4394 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 -0.5805 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 0.7552 -1.2969 C 0 0 0 0... |
rmd17_aspirin | 3,037 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3059 -0.3702 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 1.7499 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 0.9546 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 2.0647 -0.1597 C 0 0 0 0... |
rmd17_aspirin | 3,038 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2593 -0.4943 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 0.4974 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 0.1380 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 0.5761 -2.0859 C 0 0 0 0... |
rmd17_aspirin | 3,039 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2001 -0.4155 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 1.6756 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 0.7448 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 1.7280 -0.7045 C 0 0 0 0... |
rmd17_aspirin | 3,040 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1702 -0.8637 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 0.7351 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -0.6290 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7609 0.1269 -2.1945 C 0 0 0 0... |
rmd17_aspirin | 3,041 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0574 -1.0431 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 1.0856 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 -0.3813 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2200 0.6569 -2.0929 C 0 0 0 0... |
rmd17_aspirin | 3,042 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3270 -0.3222 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 1.9997 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 0.8399 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 2.0106 -0.4781 C 0 0 0 0... |
rmd17_aspirin | 3,043 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1663 -0.7912 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 0.2891 -2.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -0.6880 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8359 0.0465 -2.4634 C 0 0 0 0... |
rmd17_aspirin | 3,044 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3326 -0.3879 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 2.0687 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0005 0.8373 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 2.0254 -0.2783 C 0 0 0 0... |
rmd17_aspirin | 3,045 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0964 -1.1530 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 1.0445 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 -0.6009 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8704 0.3914 -2.1619 C 0 0 0 0... |
rmd17_aspirin | 3,046 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0039 -1.0999 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 1.3525 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 -0.4128 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 0.8300 -1.7979 C 0 0 0 0... |
rmd17_aspirin | 3,047 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0791 -0.9723 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7148 1.0410 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 -0.5189 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 0.4318 -2.2925 C 0 0 0 0... |
rmd17_aspirin | 3,048 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0933 -1.0269 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 0.7313 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -0.6327 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 0.3016 -2.2529 C 0 0 0 0... |
rmd17_aspirin | 3,049 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3535 -0.3375 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 1.7943 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 0.9384 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 2.0454 0.4242 C 0 0 0 0... |
rmd17_aspirin | 3,050 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4596 -0.3114 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 1.6481 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 0.8980 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 1.8726 -0.7268 C 0 0 0 0... |
rmd17_aspirin | 3,051 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2731 -0.3369 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 1.8481 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 0.9092 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 1.9402 0.5309 C 0 0 0 0... |
rmd17_aspirin | 3,052 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7349 -1.2061 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9282 1.2573 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 -0.5841 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1547 0.6327 -1.9941 C 0 0 0 0... |
rmd17_aspirin | 3,053 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0846 -0.9568 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 1.3592 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 -0.5326 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 0.5991 -2.0052 C 0 0 0 0... |
rmd17_aspirin | 3,054 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9197 -1.2039 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 0.9391 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -0.6891 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 0.4520 -2.1705 C 0 0 0 0... |
rmd17_aspirin | 3,055 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3585 -0.3059 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8113 1.8395 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 0.8892 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 2.0709 -0.0616 C 0 0 0 0... |
rmd17_aspirin | 3,056 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0021 -1.1254 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 1.5221 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -0.5262 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 0.8108 -1.0140 C 0 0 0 0... |
rmd17_aspirin | 3,057 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7572 -1.4797 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2162 1.1799 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6567 -0.8041 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 0.5096 -1.6977 C 0 0 0 0... |
rmd17_aspirin | 3,058 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0922 -1.0202 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 1.1849 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 -0.3627 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 0.8245 -1.9455 C 0 0 0 0... |
rmd17_aspirin | 3,059 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3026 -0.8660 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 0.7289 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -0.3039 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 0.5201 -2.0475 C 0 0 0 0... |
rmd17_aspirin | 3,060 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6962 -1.3057 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 0.8700 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -0.7328 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 0.4538 -2.3573 C 0 0 0 0... |
rmd17_aspirin | 3,061 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2441 -0.3274 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 1.8411 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 0.8897 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 1.9703 -0.2524 C 0 0 0 0... |
rmd17_aspirin | 3,062 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1345 -0.9949 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 1.1596 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 -0.4561 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 0.5600 -1.8411 C 0 0 0 0... |
rmd17_aspirin | 3,063 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0133 -1.0518 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 1.4203 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 -0.4693 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 0.8227 -1.6721 C 0 0 0 0... |
rmd17_aspirin | 3,064 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3553 -0.3600 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 1.8791 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 0.9607 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 2.1033 -0.0348 C 0 0 0 0... |
rmd17_aspirin | 3,065 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3659 -0.4495 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 1.9473 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 0.9157 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 2.1003 -0.0249 C 0 0 0 0... |
rmd17_aspirin | 3,066 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4036 -0.2795 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9413 1.9029 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 0.9302 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 2.0597 -0.2264 C 0 0 0 0... |
rmd17_aspirin | 3,067 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1881 -0.3292 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 2.0668 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 0.8405 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 2.0167 -0.1407 C 0 0 0 0... |
rmd17_aspirin | 3,068 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8705 -1.3174 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 1.2705 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 -0.7021 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0881 0.5870 -1.9373 C 0 0 0 0... |
rmd17_aspirin | 3,069 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2334 -0.3813 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 2.1257 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 0.7527 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 2.0257 -0.1878 C 0 0 0 0... |
rmd17_aspirin | 3,070 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2213 -0.2731 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 0.9294 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 0.3818 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 0.9007 -2.0371 C 0 0 0 0... |
rmd17_aspirin | 3,071 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0384 -0.9391 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7865 1.1154 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 -0.7157 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7144 0.2955 -2.2906 C 0 0 0 0... |
rmd17_aspirin | 3,072 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2970 -0.2912 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 2.0239 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 0.8904 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 2.0711 0.0867 C 0 0 0 0... |
rmd17_aspirin | 3,073 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0300 -1.0219 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 1.2569 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 -0.4715 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 0.6502 -1.8974 C 0 0 0 0... |
rmd17_aspirin | 3,074 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9155 -1.1147 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 1.4036 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 -0.5343 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 0.7514 -2.1848 C 0 0 0 0... |
rmd17_aspirin | 3,075 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9918 -1.1416 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 0.9250 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4406 -0.6546 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 0.4231 -2.1933 C 0 0 0 0... |
rmd17_aspirin | 3,076 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1562 -1.0700 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6879 1.0318 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 -0.3641 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9677 0.7042 -1.8471 C 0 0 0 0... |
rmd17_aspirin | 3,077 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8160 -1.2290 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 0.7349 -2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5410 -0.5963 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 0.2613 -2.3569 C 0 0 0 0... |
rmd17_aspirin | 3,078 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1827 -0.2579 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 1.9725 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 0.9309 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 2.0767 -0.2669 C 0 0 0 0... |
rmd17_aspirin | 3,079 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0213 -1.1746 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 1.2074 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -0.4506 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 0.6264 -2.0335 C 0 0 0 0... |
rmd17_aspirin | 3,080 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9017 -1.1854 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 1.3097 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -0.5436 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 0.7824 -1.9563 C 0 0 0 0... |
rmd17_aspirin | 3,081 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4131 -0.4235 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 1.8980 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 0.8621 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 2.0325 -0.0484 C 0 0 0 0... |
rmd17_aspirin | 3,082 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6207 -1.2500 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 1.0653 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 -0.9374 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7187 0.2694 -2.3802 C 0 0 0 0... |
rmd17_aspirin | 3,083 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8264 -1.3054 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 1.1654 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 -0.7564 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 0.5572 -2.1264 C 0 0 0 0... |
rmd17_aspirin | 3,084 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9794 -1.4273 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4145 1.2819 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -0.5572 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6424 0.8252 -1.2278 C 0 0 0 0... |
rmd17_aspirin | 3,085 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2256 -0.2658 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8085 1.8505 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 0.9609 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 2.1188 -0.2873 C 0 0 0 0... |
rmd17_aspirin | 3,086 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9089 -1.3797 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 1.2264 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -0.7898 -1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 0.4538 -2.1401 C 0 0 0 0... |
rmd17_aspirin | 3,087 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6634 -1.3041 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 1.4481 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 -0.6023 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 0.8221 -0.7781 C 0 0 0 0... |
rmd17_aspirin | 3,088 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6531 -1.2458 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 1.2974 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 -0.8207 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 0.4561 -2.3526 C 0 0 0 0... |
rmd17_aspirin | 3,089 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6992 -1.3070 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7953 1.1111 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 -0.7034 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 0.5069 -2.1957 C 0 0 0 0... |
rmd17_aspirin | 3,090 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0922 -1.0986 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 1.1282 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 -0.4650 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 0.6473 -2.1515 C 0 0 0 0... |
rmd17_aspirin | 3,091 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2694 -0.3563 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 1.9662 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 0.8915 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 2.0399 0.1439 C 0 0 0 0... |
rmd17_aspirin | 3,092 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3903 -0.3565 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 1.8495 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 0.9021 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 2.0326 0.0495 C 0 0 0 0... |
rmd17_aspirin | 3,093 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9137 -1.1813 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 1.4872 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 -0.4366 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 0.9198 -0.8946 C 0 0 0 0... |
rmd17_aspirin | 3,094 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1504 -0.6888 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 1.0011 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 -0.2712 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 0.6723 -2.0348 C 0 0 0 0... |
rmd17_aspirin | 3,095 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3515 -0.4450 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 1.8694 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 0.8242 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1696 1.9258 0.3653 C 0 0 0 0... |
rmd17_aspirin | 3,096 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8662 -1.1283 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 1.3523 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 -0.4491 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 0.7871 -2.0044 C 0 0 0 0... |
rmd17_aspirin | 3,097 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2435 -0.0259 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9148 1.5582 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 0.9752 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 1.7995 -1.0325 C 0 0 0 0... |
rmd17_aspirin | 3,098 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7200 -1.2942 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 1.3935 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -0.5575 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 0.7831 -1.5105 C 0 0 0 0... |
rmd17_aspirin | 3,099 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2533 -0.3316 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 1.6396 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 0.8112 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 1.7971 -0.6015 C 0 0 0 0... |
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