@MOLECULE 2-hydroxy-4-(methylsulfanyl)(~13~c_4_)butanoic acid 9 7 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -2.1229 -0.6686 -0.0380 S.3 1 UNL1 -0.9206 2 O 3.0655 -1.8034 0.1124 O.3 1 UNL1 -0.2050 3 O 1.6199 1.6247 -0.5768 O.2 1 UNL1 -0.3446 4 O 0.1174 3.0781 0.4677 O.2 1 UNL1 -0.3120 5 C 0.6515 -1.3962 0.0891 C.1 1 UNL1 -0.7391 6 C 1.9297 -1.6046 0.0968 C.1 1 UNL1 0.6761 7 C -0.5946 -1.1853 0.0635 C.1 1 UNL1 0.6460 8 C 0.8632 2.3493 -0.0575 C.1 1 UNL1 0.6566 9 C -3.5810 -0.2405 -0.0949 C.3 1 UNL1 0.5428 @BOND 1 3 8 2 2 9 1 1 3 8 4 2 4 1 7 3 5 7 5 1 6 5 6 3 7 6 2 1