@MOLECULE thionyl chloride 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.0000 1.7223 0.4624 O.2 1 UNL111111 -0.6218 2 S 0.0000 0.5978 -0.4373 S.O 1 UNL111111 1.3101 3 CL 1.5495 -0.6589 0.0934 Cl 1 UNL111111 -0.3441 4 CL -1.5495 -0.6589 0.0934 Cl 1 UNL111111 -0.3442 @BOND 1 2 3 1 2 2 4 1 3 2 1 2