Datasets:
| RDKit 3D | |
| 14 14 0 0 0 0 0 0 0 0999 V2000 | |
| -5.0922 -0.8207 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9071 0.1142 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7231 -0.6807 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5365 -0.0157 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3772 1.3650 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1010 1.9011 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0102 3.2590 0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0241 1.0835 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8793 -0.3052 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0903 -1.2092 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8866 -1.1932 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6770 -0.0022 -0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3945 0.0742 -1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4079 -0.8425 0.5122 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 2 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 6 8 2 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 9 14 2 0 | |
| 14 4 1 0 | |
| M END | |
| $$$$ | |