Datasets:
| RDKit 3D | |
| 16 16 0 0 0 0 0 0 0 0999 V2000 | |
| 5.7356 1.7123 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1888 0.3479 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6859 0.4048 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1419 -0.9723 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6640 -0.9529 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7253 -0.5930 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7404 -0.7010 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6773 -0.3379 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0693 -0.4250 -0.5942 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8892 0.5813 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0959 -0.0446 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3331 0.5615 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3737 -0.3117 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.4618 1.7561 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9593 -1.3876 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7113 -1.6059 -0.6210 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 | |
| 12 14 2 0 | |
| 11 15 1 0 | |
| 15 16 2 0 | |
| 16 9 1 0 | |
| M END | |
| $$$$ | |