Datasets:
| RDKit 3D | |
| 18 17 0 0 0 0 0 0 0 0999 V2000 | |
| -7.4917 1.7462 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3968 0.4491 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.4551 -0.5805 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9899 -0.1361 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0812 -1.2461 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6180 -0.8183 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9376 -0.5120 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4506 -0.2035 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2293 0.1107 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7117 0.4431 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5781 -0.7697 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1740 -1.9261 -1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8853 -0.4345 -0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8321 -1.4348 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2696 -0.9407 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4273 0.2549 0.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7603 0.7563 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8461 2.0175 1.1723 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 | |
| 17 18 1 0 | |
| M END | |
| $$$$ | |