Datasets:
| RDKit 3D | |
| 9 8 0 0 0 0 0 0 0 0999 V2000 | |
| 4.5054 0.4304 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0892 0.4893 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5438 -0.7301 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0869 -0.6113 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1083 -0.5165 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6409 -0.3936 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8361 -0.2945 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2926 -0.1758 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7154 1.1404 0.0698 N 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 3 0 | |
| 5 6 1 0 | |
| 6 7 3 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| M END | |
| $$$$ | |