Datasets:
| RDKit 3D | |
| 14 13 0 0 0 0 0 0 0 0999 V2000 | |
| -6.4117 0.7984 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1130 -0.1612 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7797 -0.8963 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5642 0.0303 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2576 -0.7649 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0407 0.1591 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2652 -0.6358 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4817 0.2878 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7858 -0.5052 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0080 0.3912 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9546 1.6126 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1904 -0.3188 0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4778 0.3429 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8808 0.7764 -1.0671 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 2 0 | |
| 10 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| M END | |
| $$$$ | |