Datasets:
| RDKit 3D | |
| 17 16 0 0 0 0 0 0 0 0999 V2000 | |
| 6.9679 0.1072 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1282 -0.3254 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1170 0.7513 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2741 0.3119 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2593 1.3891 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4651 1.0518 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6398 -0.2376 2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5911 -0.2454 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2781 -1.5058 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3173 -1.5574 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4773 -0.5983 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6609 0.0469 1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3193 -0.5462 -0.8836 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5275 0.2540 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6920 -0.4970 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9685 0.3391 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.5617 0.7063 -1.4860 C 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 2 0 | |
| 11 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| M END | |
| $$$$ | |