Datasets:
| RDKit 3D | |
| 16 15 0 0 0 0 0 0 0 0999 V2000 | |
| -8.0957 -0.9183 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7729 -1.2311 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6638 -0.2884 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3351 -0.6118 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2141 0.3759 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7658 0.3050 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6529 1.3005 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3476 1.1589 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3200 -0.2084 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6309 -0.3444 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7544 0.5476 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9862 0.2855 -0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0898 1.1067 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3729 0.8825 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.9384 -0.5412 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2839 -1.0361 0.8400 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 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| M END | |
| $$$$ | |