@MOLECULE [(6r)-6-hydroperoxy-6-hydroxy-3-oxo-1,4-cyclohexadien-1-yl]acetic acid 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3228 3.0854 -0.5315 O.2 1 UNL111111111 -0.3952 2 C -1.1541 1.9969 -0.0398 C.2 1 UNL111111111 0.4475 3 C 0.1747 1.3437 -0.0023 C.2 1 UNL111111111 -0.2656 4 C -2.2781 1.2361 0.5676 C.2 1 UNL111111111 -0.2391 5 C -2.1899 -0.0834 0.7363 C.2 1 UNL111111111 -0.1641 6 C -0.9551 -0.8305 0.3051 C.3 1 UNL111111111 0.3692 7 O -1.1159 -1.3863 -0.9964 O.3 1 UNL111111111 -0.1447 8 O -2.3598 -2.0784 -1.0052 O.3 1 UNL111111111 -0.3042 9 O -0.6614 -1.8479 1.2236 O.3 1 UNL111111111 -0.5668 10 C 0.2997 0.0244 0.1677 C.2 1 UNL111111111 0.0317 11 C 1.5559 -0.7642 0.2412 C.3 1 UNL111111111 -0.3603 12 C 2.8144 0.0005 -0.0072 C.2 1 UNL111111111 0.6547 13 O 3.0398 1.1787 0.0607 O.2 1 UNL111111111 -0.4987 14 O 3.8068 -0.8724 -0.3314 O.3 1 UNL111111111 -0.5654 15 H 1.0263 2.0258 -0.1180 H 1 UNL111111111 0.2179 16 H -3.1482 1.8272 0.8497 H 1 UNL111111111 0.1810 17 H -2.9735 -0.6921 1.1823 H 1 UNL111111111 0.1716 18 H -1.2436 -2.6283 1.0874 H 1 UNL111111111 0.3471 19 H 1.6265 -1.2529 1.2552 H 1 UNL111111111 0.2244 20 H 1.5008 -1.6459 -0.4522 H 1 UNL111111111 0.2134 21 H 4.6808 -0.4375 -0.4897 H 1 UNL111111111 0.3588 22 H -2.8364 -1.5437 -1.6910 H 1 UNL111111111 0.2867 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 10 2 5 3 15 1 6 4 5 2 7 4 16 1 8 5 6 1 9 5 17 1 10 6 7 1 11 6 9 1 12 6 10 1 13 7 8 1 14 8 22 1 15 9 18 1 16 10 11 1 17 11 12 1 18 11 19 1 19 11 20 1 20 12 13 2 21 12 14 1 22 14 21 1