@MOLECULE C9H8O4 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 C1 2.2393 -0.3791 0.2630 C.ar 1 <1> 0.0000 2 C2 0.8424 1.9231 -0.4249 C.ar 1 <1> 0.0000 3 C3 2.8709 0.8456 0.2722 C.ar 1 <1> 0.0000 4 C4 2.1751 1.9935 -0.0703 C.ar 1 <1> 0.0000 5 C5 -3.4838 0.4953 -0.0896 C.3 1 <1> 0.0000 6 C6 0.8910 -0.4647 -0.0939 C.ar 1 <1> 0.0000 7 C7 0.1908 0.6991 -0.4402 C.ar 1 <1> 0.0000 8 O1 -0.9633 -1.8425 -0.4185 O.2 1 <1> 0.0000 9 O2 -1.6531 0.8889 1.3406 O.2 1 <1> 0.0000 10 O3 0.8857 -2.8883 0.2267 O.3 1 <1> 0.0000 11 C8 0.2090 -1.7720 -0.1069 C.2 1 <1> 0.0000 12 C9 -2.0185 0.6853 0.2071 C.2 1 <1> 0.0000 13 O4 -1.1189 0.6285 -0.7886 O.3 1 <1> 0.0000 14 H1 0.3962 -3.7219 0.2035 H 1 <1> 0.0000 15 H2 2.7867 -1.2719 0.5268 H 1 <1> 0.0000 16 H3 0.3069 2.8224 -0.6911 H 1 <1> 0.0000 17 H4 3.9130 0.9108 0.5482 H 1 <1> 0.0000 18 H5 2.6781 2.9492 -0.0604 H 1 <1> 0.0000 19 H6 -3.7360 -0.5623 -0.0120 H 1 <1> 0.0000 20 H7 -4.0763 1.0637 0.6273 H 1 <1> 0.0000 21 H8 -3.6988 0.8471 -1.0986 H 1 <1> 0.0000 @BOND 1 6 7 ar 2 6 1 ar 3 6 11 1 4 7 2 ar 5 7 13 1 6 1 3 ar 7 11 10 1 8 11 8 2 9 2 4 ar 10 13 12 1 11 12 5 1 12 12 9 2 13 3 4 ar 14 1 15 1 15 2 16 1 16 3 17 1 17 10 14 1 18 4 18 1 19 5 19 1 20 5 20 1 21 5 21 1