Datasets:
| RDKit 3D | |
| 13 13 0 0 0 0 0 0 0 0999 V2000 | |
| -2.5662 1.8145 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0242 0.6705 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9666 -0.2620 -0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8416 -1.2272 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6136 -2.0883 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6072 -1.3934 0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4206 -0.6616 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4355 -0.2439 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5812 0.5803 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4237 0.8391 0.8751 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8028 1.0212 -1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2018 -0.7398 1.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0791 -1.4459 1.4042 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 | |
| 9 11 2 0 | |
| 8 12 1 0 | |
| 12 13 2 0 | |
| 13 6 1 0 | |
| M END | |
| $$$$ | |