Datasets:
| RDKit 3D | |
| 18 18 0 0 0 0 0 0 0 0999 V2000 | |
| 5.9211 -0.2931 2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8180 -0.2260 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4717 -0.1436 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5671 0.3333 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2801 0.4360 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4321 0.9547 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1627 1.0843 -2.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7045 -0.1399 -2.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8244 -0.1575 -2.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3847 -0.4147 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6662 -1.7218 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1746 -1.9718 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3410 -3.2898 0.7554 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2977 -0.9062 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0135 0.4091 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1911 1.5532 1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5908 2.1433 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5725 0.6460 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 3 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 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 12 14 2 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| 15 18 2 0 | |
| 18 10 1 0 | |
| M END | |
| $$$$ | |