Datasets:
| RDKit 3D | |
| 17 16 0 0 0 0 0 0 0 0999 V2000 | |
| -8.5286 0.4628 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4658 -0.0653 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0654 0.3845 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0011 -0.1538 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5899 0.3631 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0230 -0.1535 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6119 0.3635 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5477 -0.1745 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8537 0.2758 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9197 -0.2569 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3198 0.1925 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3844 -0.3390 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7834 0.0947 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.0309 0.7884 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7504 -0.3755 -1.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.1590 -0.1292 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.7584 -1.1377 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 13 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| M END | |
| $$$$ | |