Here is an example file.
Johannes
30.1.2012 17:03, Robert Hanson kirjoitti:
I'm guessing that MOL2 file does not include proper 3-letter PDB group
names in columns 61-63. Please send me a copy of the problem file.
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@<TRIPOS>MOLECULE
*****
6 4 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 H1 -0.2082 0.0000 0.7451 H 1 M00011 0.2052
2 O2 -0.0828 0.0000 1.7197 O.3 1 M00011 -0.4105
3 H3 0.8849 0.0000 1.7848 H 1 M00011 0.2052
4 H4 -0.2553 0.7603 -1.6105 H 1 M00011 0.2052
5 O5 -0.0833 0.0000 -1.0286 O.3 1 M00011 -0.4105
6 H6 -0.2553 -0.7603 -1.6105 H 1 M00011 0.2052
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 4 5 1
4 5 6 1
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