Datasets:
| RDKit 3D | |
| 15 14 0 0 0 0 0 0 0 0999 V2000 | |
| -4.1503 2.5628 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2992 1.1436 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0239 0.3291 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1798 -1.0991 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9356 -1.9488 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7997 -1.4896 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4824 -1.8832 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7543 -2.5349 0.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5114 -1.4208 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9518 -1.7353 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4391 -0.9835 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3109 0.4563 0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1647 1.2101 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9237 2.6934 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0539 0.7364 -1.2535 O 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 2 0 | |
| 7 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 13 15 2 0 | |
| M END | |
| $$$$ | |