Datasets:
| RDKit 3D | |
| 19 19 0 0 0 0 0 0 0 0999 V2000 | |
| 1.8873 2.4113 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6956 1.2960 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8180 0.2403 -1.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6887 -0.8132 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9750 -1.8063 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9075 -1.2777 1.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1296 -2.0897 2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6429 -1.7392 2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0466 -2.4353 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1911 -1.8537 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9442 -0.7987 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1428 -0.0705 -0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4168 1.2414 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6867 1.4145 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4739 2.6343 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.7004 2.5095 -1.5219 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0932 3.7026 -0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1253 0.2139 -1.4268 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1673 -0.6870 -1.2515 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 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 15 17 2 0 | |
| 14 18 1 0 | |
| 18 19 2 0 | |
| 19 12 1 0 | |
| M END | |
| $$$$ | |