Note
The molfile is identified by the extension mol and the structure data format
is identified by sdf.
Both V2000 and V3000 connection tables can be read.
Caffeine molecule in mol format:
11262021073D
24 0 0 0 0 999 V2000
1.0732 0.0488 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 0.0126 -0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 1.0959 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 0.7303 -0.0755 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -0.6314 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -1.1026 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -2.4869 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 -2.9004 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 -3.3043 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 -2.8562 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3893 -3.6597 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6624 -1.4768 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 -0.9365 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -4.7409 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 1.0879 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 -0.4570 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 -0.4558 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 2.1176 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7653 -1.7263 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1486 -0.3218 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1480 -0.3208 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 -5.0232 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 -5.1592 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4002 -5.1693 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
M END
No extension implemented to the original format.
The following features are currently not supported:
Note
Feel free to contribute support for missing features or bring missing features to our attention by opening an issue.