Datasets:
| RDKit 3D | |
| 18 19 0 0 0 0 0 0 0 0999 V2000 | |
| 6.0768 0.9500 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6243 1.1684 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1751 0.2336 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9349 -0.6191 -0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8760 0.3992 -0.6879 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8463 1.2111 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8428 0.3081 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2471 -0.7405 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6795 -1.7427 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8794 -1.1197 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6978 -0.2269 0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6857 0.4883 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6078 1.4059 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3211 0.6830 -0.7278 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3483 -0.0439 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4188 -0.9635 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3746 -1.5023 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3595 -0.5389 -1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 3 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 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 8 17 1 0 | |
| 17 18 1 0 | |
| 18 5 1 0 | |
| 16 11 1 0 | |
| M END | |
| $$$$ | |