@MOLECULE iron hydrate (1:1) 2 0 0 0 0 SMALL GASTEIGER @ATOM 1 FE -2.4944 0.0000 -0.0000 Fe 1 UNL11 -0.0000 2 O 8.7070 -0.0000 0.0000 O.3 2 HOH22 0.0000 @BOND