Datasets:
| RDKit 3D | |
| 19 21 0 0 0 0 0 0 0 0999 V2000 | |
| 3.7746 0.7573 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6469 0.1570 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7648 -1.1532 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9788 -1.8443 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0835 -1.2284 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9809 0.0615 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.0470 0.6531 -1.6127 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2475 -1.8887 -0.6155 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3580 0.8402 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1727 2.1992 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4829 2.5846 -0.2776 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8642 0.9096 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1959 0.1283 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1302 0.4450 0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2846 -1.0252 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6403 -1.4393 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7264 -0.7844 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5989 0.6370 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2861 1.1541 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 6 7 1 0 | |
| 5 8 1 0 | |
| 2 9 1 0 | |
| 9 10 2 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 2 0 | |
| 12 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 6 1 1 0 | |
| 13 9 1 0 | |
| 19 14 1 0 | |
| M END | |
| $$$$ | |