Datasets:
| RDKit 3D | |
| 15 14 0 0 0 0 0 0 0 0999 V2000 | |
| 3.8820 3.3308 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3926 2.2238 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2090 0.9079 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7141 -0.2027 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5145 -1.5144 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1071 -2.6884 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8243 -2.4949 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4074 -2.2048 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6677 -2.0823 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9392 -1.8175 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8708 -0.6453 -0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0201 -0.6645 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8017 0.6182 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5056 1.8362 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2798 3.0871 0.3587 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 | |
| 11 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| M END | |
| $$$$ | |