Datasets:
| RDKit 3D | |
| 18 17 0 0 0 0 0 0 0 0999 V2000 | |
| -5.0587 0.4922 -2.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0745 0.6717 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6680 0.2234 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6190 0.4870 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8315 -0.3430 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7457 -0.1579 1.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7208 0.9029 2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6175 1.7371 2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5308 0.9877 3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4875 2.0822 2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9679 1.9303 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7982 0.6677 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8733 0.3115 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2872 -1.0624 -0.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4365 -2.1118 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2896 -1.9658 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0275 -3.4969 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2805 -4.5247 -0.1561 O 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 2 0 | |
| 7 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 2 0 | |
| 15 17 1 0 | |
| 17 18 1 0 | |
| M END | |
| $$$$ | |