mol_type stringclasses 10
values | frame_idx int32 0 100k | mol_block stringlengths 806 2.08k |
|---|---|---|
rmd17_aspirin | 1,600 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2226 0.1076 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0591 1.3935 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 0.9678 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3523 1.7531 -0.9284 C 0 0 0 0... |
rmd17_aspirin | 1,601 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1772 -1.0505 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 0.8365 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 -0.3542 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 0.6238 -1.8833 C 0 0 0 0... |
rmd17_aspirin | 1,602 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.4221 -0.3899 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 1.8534 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.8793 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 1.9950 0.2571 C 0 0 0 0... |
rmd17_aspirin | 1,603 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9617 -1.1815 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 1.4748 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 -0.5840 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 0.8448 -0.9736 C 0 0 0 0... |
rmd17_aspirin | 1,604 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2174 -0.9467 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 0.9676 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -0.5442 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 0.3709 -2.1389 C 0 0 0 0... |
rmd17_aspirin | 1,605 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1677 -0.3971 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 2.0740 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 0.8766 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 2.0174 0.0725 C 0 0 0 0... |
rmd17_aspirin | 1,606 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9681 -1.3143 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 1.4493 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 -0.4592 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 0.9408 -0.7041 C 0 0 0 0... |
rmd17_aspirin | 1,607 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1129 -1.1171 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 1.4176 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 -0.4212 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 0.8801 -1.2868 C 0 0 0 0... |
rmd17_aspirin | 1,608 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7846 -1.4813 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 1.0098 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 -0.7782 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 0.4658 -2.1289 C 0 0 0 0... |
rmd17_aspirin | 1,609 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.4460 -1.6163 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 1.1214 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 -0.8586 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 0.5448 -1.8106 C 0 0 0 0... |
rmd17_aspirin | 1,610 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2429 -0.9560 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 0.9674 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 -0.5199 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 0.4277 -2.1003 C 0 0 0 0... |
rmd17_aspirin | 1,611 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1503 -0.3597 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 1.9656 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 0.8707 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 2.0041 -0.0059 C 0 0 0 0... |
rmd17_aspirin | 1,612 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7631 -1.4569 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 1.0337 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 -0.7421 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 0.5078 -2.1785 C 0 0 0 0... |
rmd17_aspirin | 1,613 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7162 -1.2561 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 0.8545 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 -0.8726 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 0.2737 -2.5024 C 0 0 0 0... |
rmd17_aspirin | 1,614 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2198 -0.3857 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 2.0132 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 0.7811 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 2.0585 -0.0258 C 0 0 0 0... |
rmd17_aspirin | 1,615 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1293 -1.1261 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 0.9987 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -0.4337 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 0.6888 -2.1434 C 0 0 0 0... |
rmd17_aspirin | 1,616 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2804 -0.3855 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 2.0364 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 0.9019 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 2.0169 -0.4033 C 0 0 0 0... |
rmd17_aspirin | 1,617 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0840 -1.0622 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 1.2345 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 -0.5050 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 0.6429 -2.1520 C 0 0 0 0... |
rmd17_aspirin | 1,618 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1845 -1.0898 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 1.0208 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5688 -0.5129 -1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 0.4761 -2.1542 C 0 0 0 0... |
rmd17_aspirin | 1,619 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0405 -1.0739 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5624 0.9360 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -0.6187 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 0.4292 -2.2457 C 0 0 0 0... |
rmd17_aspirin | 1,620 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8511 -1.2679 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5503 1.4635 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -0.4317 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 0.8985 -0.8806 C 0 0 0 0... |
rmd17_aspirin | 1,621 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3050 -0.3125 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 2.1524 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 0.9037 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 2.1315 -0.3052 C 0 0 0 0... |
rmd17_aspirin | 1,622 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8542 -1.1992 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 1.1952 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 -0.6994 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 0.5155 -2.1622 C 0 0 0 0... |
rmd17_aspirin | 1,623 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8295 -1.3690 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 1.4398 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.5192 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5295 0.8394 -1.0472 C 0 0 0 0... |
rmd17_aspirin | 1,624 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3783 -0.4959 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 1.7534 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 0.8386 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9916 1.8823 0.3089 C 0 0 0 0... |
rmd17_aspirin | 1,625 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2252 -0.2531 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6612 2.0535 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 0.8992 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 2.1288 -0.2478 C 0 0 0 0... |
rmd17_aspirin | 1,626 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9941 -1.1807 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 1.0225 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5567 -0.6444 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 0.5539 -2.0872 C 0 0 0 0... |
rmd17_aspirin | 1,627 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8391 -1.0074 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 1.3353 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 -0.5516 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 0.7073 -2.0131 C 0 0 0 0... |
rmd17_aspirin | 1,628 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7163 -1.4044 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 0.9651 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 -0.6685 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 0.4789 -2.2500 C 0 0 0 0... |
rmd17_aspirin | 1,629 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9585 -1.1200 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 1.1159 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 -0.6006 -1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0606 0.5939 -2.0873 C 0 0 0 0... |
rmd17_aspirin | 1,630 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2669 -0.4190 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 1.8520 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 0.8192 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 1.9177 -0.0875 C 0 0 0 0... |
rmd17_aspirin | 1,631 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7138 -1.2058 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 1.5892 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 -0.4419 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 0.8961 -0.7062 C 0 0 0 0... |
rmd17_aspirin | 1,632 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1570 0.1463 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 1.3735 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 1.2588 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 1.8949 -0.8777 C 0 0 0 0... |
rmd17_aspirin | 1,633 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5588 -1.5387 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 1.0906 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 -0.9766 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 0.3244 -2.3757 C 0 0 0 0... |
rmd17_aspirin | 1,634 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3231 -0.4108 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 1.8442 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 0.8032 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0162 1.8634 0.5285 C 0 0 0 0... |
rmd17_aspirin | 1,635 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1628 -0.3740 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 2.0151 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 0.7453 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2038 1.9475 0.0862 C 0 0 0 0... |
rmd17_aspirin | 1,636 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3694 -0.4939 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 1.9149 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 0.7457 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3318 1.9620 0.0351 C 0 0 0 0... |
rmd17_aspirin | 1,637 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1474 -0.2748 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9369 2.0073 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 0.7806 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 1.9883 0.3306 C 0 0 0 0... |
rmd17_aspirin | 1,638 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7278 -1.3635 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 1.3537 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 -0.5885 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 0.7904 -1.4066 C 0 0 0 0... |
rmd17_aspirin | 1,639 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7923 -1.3661 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 1.1356 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 -0.6549 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 0.4847 -1.9282 C 0 0 0 0... |
rmd17_aspirin | 1,640 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6376 -1.6158 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 1.1297 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.8117 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 0.5293 -1.9342 C 0 0 0 0... |
rmd17_aspirin | 1,641 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2315 -0.8580 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 0.8004 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -0.2384 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 0.5410 -2.2362 C 0 0 0 0... |
rmd17_aspirin | 1,642 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0280 -1.2574 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 1.2747 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -0.4049 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 0.8304 -1.3082 C 0 0 0 0... |
rmd17_aspirin | 1,643 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3633 -0.3280 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 1.7334 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 0.9035 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 1.9691 0.6266 C 0 0 0 0... |
rmd17_aspirin | 1,644 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9322 -1.1745 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 1.4160 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -0.4906 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 0.7666 -1.9683 C 0 0 0 0... |
rmd17_aspirin | 1,645 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1111 -1.0480 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 0.9900 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 -0.3307 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 0.6914 -1.8945 C 0 0 0 0... |
rmd17_aspirin | 1,646 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9392 -1.0495 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 1.4158 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 -0.5102 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 0.7251 -1.9727 C 0 0 0 0... |
rmd17_aspirin | 1,647 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2973 -0.3494 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 1.8763 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 0.8648 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 2.0047 -0.2017 C 0 0 0 0... |
rmd17_aspirin | 1,648 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0122 -1.1195 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 0.9844 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 -0.6972 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 0.4044 -2.2086 C 0 0 0 0... |
rmd17_aspirin | 1,649 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3260 -0.2342 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 1.8122 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 0.9804 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 2.0532 -0.5232 C 0 0 0 0... |
rmd17_aspirin | 1,650 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1381 -0.9318 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 1.1094 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8625 -0.3264 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 0.6195 -2.0936 C 0 0 0 0... |
rmd17_aspirin | 1,651 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9179 -1.1350 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 1.1904 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 -0.5544 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 0.6297 -1.7684 C 0 0 0 0... |
rmd17_aspirin | 1,652 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3131 -0.4804 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 1.1503 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 0.5599 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 1.3335 -1.6062 C 0 0 0 0... |
rmd17_aspirin | 1,653 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2272 -0.3931 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 1.9963 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 0.8434 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 2.0368 0.3093 C 0 0 0 0... |
rmd17_aspirin | 1,654 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8363 -1.3751 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 1.4249 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 -0.6210 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 0.7564 -1.2941 C 0 0 0 0... |
rmd17_aspirin | 1,655 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0145 -1.0666 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 1.1584 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 -0.4922 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 0.6160 -2.2178 C 0 0 0 0... |
rmd17_aspirin | 1,656 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2293 -1.0884 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 0.6455 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 -0.6398 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 0.3486 -2.1488 C 0 0 0 0... |
rmd17_aspirin | 1,657 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3395 -0.3996 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 1.7771 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 0.7888 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 1.9275 0.4858 C 0 0 0 0... |
rmd17_aspirin | 1,658 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2566 -0.8100 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 1.1950 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8850 -0.0554 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2288 1.0151 -1.8842 C 0 0 0 0... |
rmd17_aspirin | 1,659 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2369 -0.2206 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 1.8550 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 1.0083 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 2.0569 -0.4260 C 0 0 0 0... |
rmd17_aspirin | 1,660 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9300 -1.2558 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 1.3863 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 -0.4760 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 0.8587 -1.3133 C 0 0 0 0... |
rmd17_aspirin | 1,661 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3905 -0.4996 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 1.7827 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 0.8666 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 1.9792 -0.0577 C 0 0 0 0... |
rmd17_aspirin | 1,662 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2816 -0.3211 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 1.8343 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 0.8760 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 1.9342 0.5406 C 0 0 0 0... |
rmd17_aspirin | 1,663 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0940 -1.2450 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1766 1.3373 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9069 -0.3617 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 0.8897 -0.9568 C 0 0 0 0... |
rmd17_aspirin | 1,664 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1733 -0.3438 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 0.7227 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 0.5110 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 0.9572 -1.8398 C 0 0 0 0... |
rmd17_aspirin | 1,665 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0311 -1.0604 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 1.0034 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -0.4136 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 0.4579 -2.0890 C 0 0 0 0... |
rmd17_aspirin | 1,666 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8885 -1.3372 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 1.4936 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -0.4972 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 0.9330 -0.9108 C 0 0 0 0... |
rmd17_aspirin | 1,667 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1326 -0.3407 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 1.1957 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 0.3487 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 0.9649 -2.0388 C 0 0 0 0... |
rmd17_aspirin | 1,668 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2578 -1.0356 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 1.0191 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -0.4105 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 0.6727 -1.9933 C 0 0 0 0... |
rmd17_aspirin | 1,669 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0013 0.5353 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 1.1277 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 1.3219 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 1.5342 -1.2535 C 0 0 0 0... |
rmd17_aspirin | 1,670 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0423 -1.1672 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 1.4510 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 -0.4486 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 0.8524 -1.3534 C 0 0 0 0... |
rmd17_aspirin | 1,671 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9090 -1.2340 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 1.4908 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -0.4160 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6688 0.9348 -1.0512 C 0 0 0 0... |
rmd17_aspirin | 1,672 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2549 -0.2840 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 1.9124 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 0.8896 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 2.0446 -0.0536 C 0 0 0 0... |
rmd17_aspirin | 1,673 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1328 -1.1844 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 0.8716 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 -0.7204 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 0.2845 -2.2878 C 0 0 0 0... |
rmd17_aspirin | 1,674 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2463 -0.3998 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 1.8462 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 0.8410 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 1.9724 -0.1145 C 0 0 0 0... |
rmd17_aspirin | 1,675 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2584 -0.9585 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 1.2252 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -0.3968 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 0.6649 -2.0811 C 0 0 0 0... |
rmd17_aspirin | 1,676 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1235 -0.3853 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 2.0124 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9425 0.8215 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 2.0292 0.3196 C 0 0 0 0... |
rmd17_aspirin | 1,677 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2804 -0.5538 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.4101 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 0.5106 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 1.4729 -1.2942 C 0 0 0 0... |
rmd17_aspirin | 1,678 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2195 -0.5709 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 0.7252 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 0.1743 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 0.8739 -1.9056 C 0 0 0 0... |
rmd17_aspirin | 1,679 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1666 -0.4775 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9433 2.0862 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 0.7771 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 2.0369 -0.0962 C 0 0 0 0... |
rmd17_aspirin | 1,680 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7633 -1.3024 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 1.4244 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 -0.5519 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 0.8670 -1.1730 C 0 0 0 0... |
rmd17_aspirin | 1,681 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0252 -1.0948 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 1.1283 -1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -0.6635 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1204 0.5211 -2.1152 C 0 0 0 0... |
rmd17_aspirin | 1,682 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8057 -1.2362 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 1.2996 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 -0.7354 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 0.5789 -2.0019 C 0 0 0 0... |
rmd17_aspirin | 1,683 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0466 -1.0969 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 0.8641 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 -0.8171 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 0.2668 -2.1787 C 0 0 0 0... |
rmd17_aspirin | 1,684 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3097 -0.3484 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 1.6880 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 1.0311 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 1.9910 -0.3879 C 0 0 0 0... |
rmd17_aspirin | 1,685 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.7434 -1.3814 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 1.4643 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 -0.6514 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6124 0.7252 -1.0281 C 0 0 0 0... |
rmd17_aspirin | 1,686 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1053 -0.1863 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 1.5476 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.9236 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0758 1.7999 0.8949 C 0 0 0 0... |
rmd17_aspirin | 1,687 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1520 -1.0425 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 1.0355 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 -0.6237 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 0.4258 -2.1983 C 0 0 0 0... |
rmd17_aspirin | 1,688 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1611 -1.0124 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 0.8335 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -0.5016 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 0.4276 -2.1042 C 0 0 0 0... |
rmd17_aspirin | 1,689 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8319 -1.2442 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 1.4953 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -0.3691 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 1.0132 -0.8561 C 0 0 0 0... |
rmd17_aspirin | 1,690 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8288 -1.1978 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 1.4824 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -0.4475 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 0.9596 -0.9990 C 0 0 0 0... |
rmd17_aspirin | 1,691 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3117 -0.3816 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 1.8594 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 0.7825 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 1.8782 0.8984 C 0 0 0 0... |
rmd17_aspirin | 1,692 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2275 -0.9514 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 0.9760 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -0.5089 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 0.5354 -2.1148 C 0 0 0 0... |
rmd17_aspirin | 1,693 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2211 -0.3550 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 1.9951 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 0.8885 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2140 1.9924 0.2716 C 0 0 0 0... |
rmd17_aspirin | 1,694 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0037 -1.0375 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 0.9468 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -0.7814 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 0.2364 -2.3704 C 0 0 0 0... |
rmd17_aspirin | 1,695 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.1016 -0.9639 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 1.0621 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6777 -0.4482 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.5542 -2.1395 C 0 0 0 0... |
rmd17_aspirin | 1,696 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2288 -0.9003 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 1.0050 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 -0.5547 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8449 0.4299 -2.2616 C 0 0 0 0... |
rmd17_aspirin | 1,697 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.0388 -0.9558 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 1.0513 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 -0.6935 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 0.3985 -2.2595 C 0 0 0 0... |
rmd17_aspirin | 1,698 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9717 -1.2414 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 1.4405 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 -0.4160 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 0.9510 -1.0962 C 0 0 0 0... |
rmd17_aspirin | 1,699 |
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.3028 -0.1468 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 1.3516 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 0.8313 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 1.6174 -1.3103 C 0 0 0 0... |
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