Datasets:
| RDKit 3D | |
| 16 15 0 0 0 0 0 0 0 0999 V2000 | |
| -4.2061 3.8506 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2286 2.7642 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2130 2.4689 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1403 1.4607 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6932 0.0600 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6290 -0.8869 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0559 -1.0162 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4317 -0.4030 2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1241 -1.9640 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4493 -1.2045 1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7897 -0.5107 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1757 -1.4478 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2996 -1.9195 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1008 -1.6430 -1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9262 -2.8603 -2.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0829 -3.0651 -3.6840 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 2 0 | |
| 13 15 1 0 | |
| 15 16 1 0 | |
| M END | |
| $$$$ | |