@MOLECULE (4r,5r,6r,7r)-4,6,7,8-tetrahydroxy-5-methoxy-2-oxooctanoic acid 33 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6360 1.9844 0.1883 O.3 1 UNL1111111111 -0.3899 2 O 1.3076 -0.7431 1.2161 O.3 1 UNL1111111111 -0.6057 3 O -0.5424 1.1838 1.4455 O.3 1 UNL1111111111 -0.5573 4 O 3.3255 -0.6961 -1.6538 O.3 1 UNL1111111111 -0.5684 5 O 3.2681 -2.5567 0.5234 O.3 1 UNL1111111111 -0.5555 6 O -3.3631 1.3412 -0.0435 O.2 1 UNL1111111111 -0.3329 7 O -4.9593 -0.8049 0.3671 O.3 1 UNL1111111111 -0.4954 8 O -3.5148 -2.0001 -0.8542 O.2 1 UNL1111111111 -0.4800 9 C 0.8851 0.9886 -0.4928 C.3 1 UNL1111111111 -0.0287 10 C 1.5412 -0.3567 -0.1170 C.3 1 UNL1111111111 0.0993 11 C -0.5690 1.1321 0.0250 C.3 1 UNL1111111111 0.1261 12 C 3.0778 -0.3102 -0.3181 C.3 1 UNL1111111111 0.0727 13 C -1.4417 -0.0797 -0.2988 C.3 1 UNL1111111111 -0.4050 14 C 3.8014 -1.2548 0.6525 C.3 1 UNL1111111111 -0.0376 15 C -2.8962 0.2482 -0.1641 C.2 1 UNL1111111111 0.4085 16 C 1.7578 3.2039 -0.5200 C.3 1 UNL1111111111 -0.2032 17 C -3.7938 -0.9848 -0.2742 C.2 1 UNL1111111111 0.5182 18 H 0.9372 1.1239 -1.5963 H 1 UNL1111111111 0.1496 19 H 1.1060 -1.1762 -0.7425 H 1 UNL1111111111 0.1422 20 H -1.0218 2.0835 -0.3396 H 1 UNL1111111111 0.1447 21 H 3.4840 0.7233 -0.2663 H 1 UNL1111111111 0.1604 22 H -1.2384 -0.4700 -1.3213 H 1 UNL1111111111 0.1958 23 H -1.1749 -0.9262 0.3851 H 1 UNL1111111111 0.2119 24 H 3.7162 -0.9101 1.6987 H 1 UNL1111111111 0.1400 25 H 4.8657 -1.3806 0.3778 H 1 UNL1111111111 0.1475 26 H 0.6496 -0.1451 1.6475 H 1 UNL1111111111 0.3646 27 H 0.0414 1.9289 1.7336 H 1 UNL1111111111 0.3417 28 H 3.3681 -1.6780 -1.7173 H 1 UNL1111111111 0.3360 29 H 2.2781 3.0536 -1.4726 H 1 UNL1111111111 0.1347 30 H 2.3744 3.8159 0.1532 H 1 UNL1111111111 0.1526 31 H 0.7818 3.6723 -0.6768 H 1 UNL1111111111 0.1241 32 H 2.3667 -2.5777 0.9184 H 1 UNL1111111111 0.3359 33 H -5.5681 -1.5890 0.3137 H 1 UNL1111111111 0.3529 @BOND 1 1 9 1 2 1 16 1 3 2 10 1 4 2 26 1 5 3 11 1 6 3 27 1 7 4 12 1 8 4 28 1 9 5 14 1 10 5 32 1 11 6 15 2 12 7 17 1 13 7 33 1 14 8 17 2 15 9 10 1 16 9 11 1 17 9 18 1 18 10 12 1 19 10 19 1 20 11 13 1 21 11 20 1 22 12 14 1 23 12 21 1 24 13 15 1 25 13 22 1 26 13 23 1 27 14 24 1 28 14 25 1 29 15 17 1 30 16 29 1 31 16 30 1 32 16 31 1