@MOLECULE hydrogen iodide 2 1 0 0 0 SMALL USER_CHARGES @ATOM 1 H -1.6241 0.0000 -0.0000 H 1 UNL11111111 0.1685 2 I 0.0129 -0.0000 0.0000 I 1 UNL11111111 -0.1685 @BOND 1 1 2 1