Datasets:
| RDKit 3D | |
| 18 20 0 0 0 0 0 0 0 0999 V2000 | |
| -3.3200 0.9117 -0.7254 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8700 -0.3908 -1.2436 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -2.7004 -1.2246 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3788 -0.2029 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3931 1.1435 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -1.0336 1.5466 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4599 0.5094 -1.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -1.5647 -0.1591 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2265 -0.5340 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5419 -0.3749 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2952 0.7901 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6419 0.8087 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2444 -0.3368 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4836 -1.5030 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1420 -1.5164 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6181 -0.3539 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7267 -0.4007 1.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5121 2.2907 -0.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 1 | |
| 3 4 1 0 | |
| 5 4 1 6 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 7 8 1 0 | |
| 7 9 1 1 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 11 12 1 0 | |
| 12 13 2 0 | |
| 13 14 1 0 | |
| 14 15 2 0 | |
| 13 16 1 0 | |
| 16 17 3 0 | |
| 12 18 1 0 | |
| 5 1 1 0 | |
| 8 2 1 0 | |
| 15 10 1 0 | |
| M END | |
| $$$$ | |