@MOLECULE isothiocyanatoethane 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 S -2.0652 -0.1970 0.0015 S.2 1 UNL11111111 -0.2551 2 N 0.5417 0.6833 -0.0108 N.2 1 UNL11111111 -0.4198 3 C 1.9655 0.5645 0.0086 C.3 1 UNL11111111 0.0231 4 C 2.4273 -0.8954 -0.0021 C.3 1 UNL11111111 -0.4797 5 C -0.5503 0.1965 0.0001 C.1 1 UNL11111111 0.3238 6 H 2.3704 1.1150 -0.8816 H 1 UNL11111111 0.1584 7 H 2.3474 1.0940 0.9193 H 1 UNL11111111 0.1574 8 H 3.5225 -0.9635 0.0027 H 1 UNL11111111 0.1631 9 H 2.0620 -1.4427 0.8768 H 1 UNL11111111 0.1642 10 H 2.0709 -1.4298 -0.8921 H 1 UNL11111111 0.1646 @BOND 1 10 4 1 2 6 3 1 3 2 5 2 4 2 3 1 5 4 8 1 6 4 3 1 7 4 9 1 8 5 1 2 9 3 7 1