@MOLECULE rutile 3 2 0 0 0 SMALL GASTEIGER @ATOM 1 TI 0.0000 -0.3704 -0.0000 Ti 1 UNL11 0.5599 2 O 1.3864 0.5546 0.0000 O.2 1 UNL11 -0.2800 3 O -1.3865 0.5545 0.0000 O.2 1 UNL11 -0.2800 @BOND 1 1 2 2 2 1 3 2