Datasets:
| RDKit 3D | |
| 17 17 0 0 0 0 0 0 0 0999 V2000 | |
| -5.8370 1.6741 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5438 0.5104 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2867 -0.0516 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9458 -1.1708 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5572 -1.6778 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5635 -0.7830 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2502 -1.1507 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7466 -0.1662 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0906 -0.4110 0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8377 0.3453 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0290 -0.3419 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2572 -0.0123 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1242 0.7840 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1183 2.1509 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4852 2.8324 -1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9597 -1.4673 0.5023 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7655 -1.4982 1.0781 N 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 2 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 2 0 | |
| 11 16 1 0 | |
| 16 17 2 0 | |
| 17 9 1 0 | |
| M END | |
| $$$$ | |