Datasets:
| RDKit 3D | |
| 9 8 0 0 0 0 0 0 0 0999 V2000 | |
| 4.0998 -0.6073 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8660 -0.4586 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6409 -0.0598 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4037 0.0886 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8267 0.4849 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8285 0.6610 1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9473 0.6284 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2432 0.9448 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9552 -0.2981 0.2783 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 2 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| M END | |
| $$$$ | |