@MOLECULE scandium trifluoride 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 F -0.1408 -2.0097 0.0000 F 1 UNL111111 -0.7161 2 SC 0.0000 0.0002 -0.0000 Sc 1 UNL111111 2.1483 3 F -1.6706 1.1265 0.0000 F 1 UNL111111 -0.7161 4 F 1.8113 0.8828 0.0000 F 1 UNL111111 -0.7161 @BOND 1 1 2 1 2 2 3 1 3 2 4 1