Datasets:
| RDKit 3D | |
| 17 17 0 0 0 0 0 0 0 0999 V2000 | |
| -4.7291 2.5020 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8446 1.4194 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9899 0.0951 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8776 -0.8683 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5105 -0.4869 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4387 -1.5058 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0718 -1.1242 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9995 -2.1451 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3664 -1.8379 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9764 -0.6321 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1410 0.5595 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7862 1.3483 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2030 2.7310 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8237 3.2583 -0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0253 3.3950 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9917 0.6082 -1.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4957 -0.6063 -0.9507 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 | |
| $$$$ | |