Datasets:
| RDKit 3D | |
| 17 18 0 0 0 0 0 0 0 0999 V2000 | |
| 6.4019 0.5772 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0347 0.2092 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9154 0.4515 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1579 0.8528 1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6114 0.2113 0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3117 -0.6037 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9683 -0.2455 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1660 -0.2700 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4995 0.1261 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6499 0.1483 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8113 0.7946 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0695 0.7895 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4559 -0.5635 0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2986 -1.1843 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0256 -1.1984 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1987 0.6677 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5482 0.3028 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 3 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 | |
| 8 16 1 0 | |
| 16 17 1 0 | |
| 17 5 1 0 | |
| 15 10 1 0 | |
| M END | |
| $$$$ | |