@MOLECULE lithium fluoride 2 1 0 0 0 SMALL USER_CHARGES @ATOM 1 LI -1.0301 0.0000 -0.0000 Li 1 UNL111111111 0.9173 2 F 0.3763 -0.0000 0.0000 F 1 UNL111111111 -0.9173 @BOND 1 1 2 1