@MOLECULE (1r,2s,5s,6s)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxy-3-cyclohexene-1-carboxylic acid 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1877 2.1788 1.1425 O.3 1 UNL1111111111 -0.5729 2 O 2.6876 0.3873 -0.7420 O.2 1 UNL1111111111 -0.3254 3 O 2.0726 -1.2410 1.5064 O.3 1 UNL1111111111 -0.5880 4 O -2.2638 1.5504 0.2433 O.2 1 UNL1111111111 -0.4636 5 O 0.8423 -2.4339 0.0650 O.2 1 UNL1111111111 -0.4975 6 O -7.0172 0.1875 0.4774 O.3 1 UNL1111111111 -0.5617 7 O -6.0615 -1.4425 -0.7048 O.2 1 UNL1111111111 -0.5102 8 O 5.7836 -0.3873 -0.8830 O.3 1 UNL1111111111 -0.5081 9 O 4.4556 -1.6895 0.3459 O.2 1 UNL1111111111 -0.5115 10 C 0.0781 -0.2334 0.7746 C.3 1 UNL1111111111 -0.2440 11 C -0.9065 -0.3113 -0.4047 C.3 1 UNL1111111111 -0.2356 12 C 0.9320 1.0534 0.7886 C.3 1 UNL1111111111 0.1325 13 C 1.6040 1.3213 -0.5789 C.3 1 UNL1111111111 0.0509 14 C -0.3840 0.2925 -1.6717 C.2 1 UNL1111111111 -0.1229 15 C 0.7385 1.0083 -1.7584 C.2 1 UNL1111111111 -0.1722 16 C -2.2202 0.3857 -0.0762 C.2 1 UNL1111111111 0.4825 17 C 1.0080 -1.4298 0.7046 C.2 1 UNL1111111111 0.6517 18 C -3.4673 -0.4416 -0.1974 C.3 1 UNL1111111111 -0.3672 19 C -4.7007 0.3651 0.1969 C.3 1 UNL1111111111 -0.3290 20 C 3.8380 0.6256 -0.0647 C.2 1 UNL1111111111 0.1546 21 C -5.9404 -0.4201 -0.0828 C.2 1 UNL1111111111 0.6432 22 C 4.6704 -0.6140 -0.1601 C.2 1 UNL1111111111 0.6396 23 C 4.2263 1.7164 0.5918 C.2 1 UNL1111111111 -0.4017 24 H -0.4805 -0.2804 1.7467 H 1 UNL1111111111 0.1891 25 H -1.1051 -1.4076 -0.6116 H 1 UNL1111111111 0.2049 26 H 1.7060 1.0042 1.5996 H 1 UNL1111111111 0.1777 27 H 1.9786 2.3709 -0.6194 H 1 UNL1111111111 0.1582 28 H -0.9954 0.0888 -2.5539 H 1 UNL1111111111 0.1564 29 H 1.1047 1.3979 -2.7084 H 1 UNL1111111111 0.1644 30 H -3.5722 -0.8271 -1.2396 H 1 UNL1111111111 0.1949 31 H -3.3875 -1.3612 0.4257 H 1 UNL1111111111 0.1887 32 H -0.7177 2.1622 0.7477 H 1 UNL1111111111 0.3562 33 H -4.7359 1.3378 -0.3506 H 1 UNL1111111111 0.1991 34 H -4.6582 0.6701 1.2683 H 1 UNL1111111111 0.1957 35 H 2.8889 -1.7600 1.2424 H 1 UNL1111111111 0.3973 36 H 3.6242 2.6030 0.7183 H 1 UNL1111111111 0.1780 37 H 5.1933 1.8112 1.0639 H 1 UNL1111111111 0.1779 38 H -7.8716 -0.2837 0.3142 H 1 UNL1111111111 0.3591 39 H 6.3694 -1.1881 -0.9698 H 1 UNL1111111111 0.3588 @BOND 1 1 12 1 2 1 32 1 3 2 13 1 4 2 20 1 5 3 17 1 6 3 35 1 7 4 16 2 8 5 17 2 9 6 21 1 10 6 38 1 11 7 21 2 12 8 22 1 13 8 39 1 14 9 22 2 15 10 11 1 16 10 12 1 17 10 17 1 18 10 24 1 19 11 14 1 20 11 16 1 21 11 25 1 22 12 13 1 23 12 26 1 24 13 15 1 25 13 27 1 26 14 15 2 27 14 28 1 28 15 29 1 29 16 18 1 30 18 19 1 31 18 30 1 32 18 31 1 33 19 21 1 34 19 33 1 35 19 34 1 36 20 22 1 37 20 23 2 38 23 36 1 39 23 37 1