Datasets:
| RDKit 3D | |
| 18 17 0 0 0 0 0 0 0 0999 V2000 | |
| 8.6471 0.1675 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.5077 0.8723 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2558 -0.0042 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1126 0.7132 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8697 -0.1612 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1613 -0.5145 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9186 -1.3892 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7763 -0.6729 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4768 -1.5536 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6286 -0.8769 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2979 0.2303 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0553 0.4702 1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2292 0.9275 -0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0380 1.9785 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2454 1.4378 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.2496 0.7277 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4689 0.2464 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.4696 -0.4603 -0.5817 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 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 | |
| 11 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| M END | |
| $$$$ | |