debug db2 3 mol2 1 smi 21028

FAIL DIEDMN.xaa.db2.gz 9669

FAIL DIEDMN.xab.db2.gz 9656

FAIL DIEDMN.xac.db2.gz 20305 numsmi is 21028

FAIL DIEDMN.xaa.mol2.gz 20305 numsmi is 21028