Datasets:
| RDKit 3D | |
| 16 15 0 0 0 0 0 0 0 0999 V2000 | |
| 7.7654 0.4359 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7580 -0.6175 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3559 -0.2999 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3470 -1.3620 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9485 -1.1567 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2575 0.1137 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8234 0.2094 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1323 1.4797 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2667 1.6823 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2692 0.6151 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6752 0.9146 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9623 1.8708 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6001 -0.0111 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9698 0.0338 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8841 -0.8097 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.3220 -0.7696 0.0942 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 | |
| 15 16 1 0 | |
| M END | |
| $$$$ | |