@MOLECULE water 3 2 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 H -0.7600 0.5141 -0.0000 H 0 HOH0 0.3247 2 H 0.7597 0.5143 -0.0000 H 0 HOH0 0.3247 3 O 0.0000 -0.0648 0.0000 O.3 1 HOH1 -0.6494 @BOND 1 1 3 1 2 2 3 1