Datasets:
| RDKit 3D | |
| 15 14 0 0 0 0 0 0 0 0999 V2000 | |
| -5.4372 0.8533 -2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1425 0.1810 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9545 -0.7752 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6825 -1.5569 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3516 -0.7111 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1692 0.2508 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8492 -0.4540 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3145 0.5393 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6346 -0.1616 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7962 0.8292 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1180 0.1558 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2386 -1.0453 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1738 1.0436 0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.5158 0.6231 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7236 0.5805 -1.5368 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 | |
| 14 15 1 0 | |
| M END | |
| $$$$ | |