Datasets:
| RDKit 3D | |
| 14 14 0 0 0 0 0 0 0 0999 V2000 | |
| -5.4436 0.6876 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2339 -0.2254 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0667 0.5752 0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8784 -0.2205 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6835 0.6929 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5681 -0.0174 0.7019 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5182 0.0756 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4934 -0.8117 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7936 -1.1457 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7962 -0.2250 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1137 0.9181 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6820 1.2388 -1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1037 -1.3966 1.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9208 -0.9006 1.6518 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 1 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 7 8 2 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 2 0 | |
| 8 13 1 0 | |
| 13 14 2 0 | |
| 14 6 1 0 | |
| M END | |
| $$$$ | |