Datasets:
| RDKit 3D | |
| 14 13 0 0 0 0 0 0 0 0999 V2000 | |
| 6.6854 0.1778 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2499 0.4079 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2575 -0.3010 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8140 -0.0673 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8225 -0.7751 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3681 -0.6661 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1694 0.7673 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6796 0.8504 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0871 0.4114 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5786 0.6204 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4684 -0.3880 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0473 -1.3636 -0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8115 -0.1032 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8113 -0.9005 -0.0207 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 1 0 | |
| 11 12 2 0 | |
| 11 13 1 0 | |
| 13 14 1 0 | |
| M END | |
| $$$$ | |