Hippuric acid (2TMS) http://gmd-dev.mpimp-golm.mpg.de/search.aspx?query=ed7cb2ee-7092-494f-9cca-98c844074f7d 21 21 0 0 0 0 0 0 0 0999 V2000 1.0742 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2048 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.6187 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 7 12 2 0 6 13 2 0 2 6 1 0 5 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 2 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 14 M SMT 1 TMS M SCL 1 M SBV 1 14 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 18 19 20 21 M SBL 2 1 18 M SMT 2 TMS M SCL 2 M SBV 2 18 0.0000 -0.8221 M END