Datasets:
| RDKit 3D | |
| 17 17 0 0 0 0 0 0 0 0999 V2000 | |
| 6.1520 2.0376 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1825 1.5617 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9987 0.9804 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3252 0.0794 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5118 0.7558 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7530 -0.2815 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6931 -0.8320 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0055 -1.8799 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1367 -2.3824 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2542 -1.4621 -0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5259 -0.4671 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7042 0.0810 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4481 1.1905 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5896 1.5144 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1065 1.8052 1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0981 -0.6014 -1.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2012 -1.5469 -1.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 3 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 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 13 15 2 0 | |
| 12 16 1 0 | |
| 16 17 2 0 | |
| 17 10 1 0 | |
| M END | |
| $$$$ | |