Datasets:
| RDKit 3D | |
| 16 15 0 0 0 0 0 0 0 0999 V2000 | |
| -5.3352 2.2958 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8858 0.9527 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3945 0.0251 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9391 -1.3223 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5445 -2.3341 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4008 -1.9106 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0923 -1.6232 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0421 -1.3184 -1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3505 -1.0241 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4851 -0.7220 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8105 -0.4444 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8671 0.9158 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0144 1.7846 -0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9983 1.0767 0.4334 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2954 2.3559 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3374 2.2192 2.1359 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 1 0 | |
| 12 13 2 0 | |
| 12 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| M END | |
| $$$$ | |