Datasets:
| RDKit 3D | |
| 14 14 0 0 0 0 0 0 0 0999 V2000 | |
| -4.1948 2.7074 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5876 1.3901 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2210 1.3746 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4916 0.2575 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9578 -0.8694 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1171 -1.9649 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5584 -3.0398 1.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2281 -1.8757 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7143 -0.7562 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1644 -0.6721 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0188 -0.0100 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3768 0.0160 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2279 0.6294 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1597 0.3030 -0.7034 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 2 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 6 8 2 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 9 14 2 0 | |
| 14 4 1 0 | |
| M END | |
| $$$$ | |