@MOLECULE DB02956 5 4 1 SMALL USER_CHARGES @ATOM 1 S1 2.1579 0.0081 1.1333 S.3 1 noname -0.4433 2 S2 3.3913 -0.4077 -0.4763 S.3 1 noname -0.3677 3 S3 0.1818 -0.2469 0.5724 S.3 1 noname -0.3677 4 S4 3.0939 -2.3633 -1.0862 S.3 1 noname -0.4107 5 S5 -0.2638 1.0380 -0.9883 S.3 1 noname -0.4107 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 @SUBSTRUCTURE 1 noname 1