@MOLECULE (5xi)-1-o-[2-(4-isobutylphenyl)propanoyl]-beta-l-lyxo-hexopyranuronic acid 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2939 0.4039 0.3103 O.3 1 UNL1111111111111111 -0.3794 2 O -1.0844 -1.4772 0.1535 O.3 1 UNL1111111111111111 -0.4270 3 O -5.7140 -1.6158 -0.1670 O.3 1 UNL1111111111111111 -0.5601 4 O -3.2136 -2.6790 -1.2829 O.3 1 UNL1111111111111111 -0.5396 5 O -5.6759 1.2411 -0.7824 O.3 1 UNL1111111111111111 -0.5680 6 O -3.9244 3.4643 -0.1003 O.3 1 UNL1111111111111111 -0.6102 7 O -2.6730 2.7602 1.6150 O.2 1 UNL1111111111111111 -0.4168 8 O 0.3526 0.1495 -0.4505 O.2 1 UNL1111111111111111 -0.4568 9 C -4.6531 -0.8505 -0.6975 C.3 1 UNL1111111111111111 0.0694 10 C -3.3868 -1.6534 -0.3323 C.3 1 UNL1111111111111111 0.0597 11 C -4.6679 0.5617 -0.0710 C.3 1 UNL1111111111111111 0.0628 12 C -2.1241 -0.7787 -0.4813 C.3 1 UNL1111111111111111 0.3004 13 C -3.2883 1.2384 -0.2379 C.3 1 UNL1111111111111111 -0.0259 14 C -3.2041 2.5147 0.5754 C.2 1 UNL1111111111111111 0.6157 15 C 1.1681 -1.8516 0.7005 C.3 1 UNL1111111111111111 -0.1657 16 C 0.1657 -0.9037 0.0859 C.2 1 UNL1111111111111111 0.6001 17 C 2.5448 -1.2575 0.5876 C.ar 1 UNL1111111111111111 -0.0303 18 C 6.5089 0.3716 0.3037 C.3 1 UNL1111111111111111 -0.3120 19 C 6.6675 1.3850 -0.8553 C.3 1 UNL1111111111111111 -0.0432 20 C 5.1250 -0.1931 0.4007 C.ar 1 UNL1111111111111111 0.0401 21 C 0.8033 -2.1379 2.1576 C.3 1 UNL1111111111111111 -0.4292 22 C 2.8577 -0.0566 1.2278 C.ar 1 UNL1111111111111111 -0.1234 23 C 3.5231 -1.9195 -0.1544 C.ar 1 UNL1111111111111111 -0.1487 24 C 4.1429 0.4686 1.1426 C.ar 1 UNL1111111111111111 -0.1800 25 C 4.8078 -1.3906 -0.2443 C.ar 1 UNL1111111111111111 -0.1845 26 C 5.8096 2.6330 -0.6221 C.3 1 UNL1111111111111111 -0.4582 27 C 6.3125 0.7413 -2.1992 C.3 1 UNL1111111111111111 -0.4583 28 H -4.7915 -0.7931 -1.8030 H 1 UNL1111111111111111 0.1557 29 H -3.4627 -2.0967 0.6861 H 1 UNL1111111111111111 0.1656 30 H -4.9891 0.5249 0.9945 H 1 UNL1111111111111111 0.1610 31 H -1.8553 -0.5286 -1.5288 H 1 UNL1111111111111111 0.1472 32 H -3.0673 1.4535 -1.3150 H 1 UNL1111111111111111 0.1749 33 H -6.5657 -1.1404 -0.2894 H 1 UNL1111111111111111 0.3393 34 H -3.9687 -3.3078 -1.2257 H 1 UNL1111111111111111 0.3347 35 H 1.1116 -2.8189 0.1261 H 1 UNL1111111111111111 0.1785 36 H -5.4652 2.1946 -0.8957 H 1 UNL1111111111111111 0.3481 37 H 6.7905 0.8626 1.2573 H 1 UNL1111111111111111 0.1483 38 H 7.2499 -0.4439 0.1694 H 1 UNL1111111111111111 0.1457 39 H 7.7421 1.6969 -0.8818 H 1 UNL1111111111111111 0.1252 40 H 0.7887 -1.2192 2.7577 H 1 UNL1111111111111111 0.1582 41 H 1.5239 -2.8296 2.6147 H 1 UNL1111111111111111 0.1581 42 H -0.1928 -2.5944 2.2363 H 1 UNL1111111111111111 0.1623 43 H 2.0903 0.4790 1.7878 H 1 UNL1111111111111111 0.1600 44 H 3.2905 -2.8527 -0.6635 H 1 UNL1111111111111111 0.1492 45 H 4.3818 1.4004 1.6514 H 1 UNL1111111111111111 0.1558 46 H 5.5672 -1.9136 -0.8224 H 1 UNL1111111111111111 0.1515 47 H -3.9317 4.3507 0.3307 H 1 UNL1111111111111111 0.3681 48 H 5.9687 3.3765 -1.4097 H 1 UNL1111111111111111 0.1432 49 H 4.7399 2.3857 -0.6208 H 1 UNL1111111111111111 0.1584 50 H 6.0419 3.1074 0.3371 H 1 UNL1111111111111111 0.1403 51 H 5.2561 0.4434 -2.2305 H 1 UNL1111111111111111 0.1573 52 H 6.9118 -0.1548 -2.3875 H 1 UNL1111111111111111 0.1393 53 H 6.4792 1.4369 -3.0286 H 1 UNL1111111111111111 0.1432 @BOND 1 1 12 1 2 1 13 1 3 2 12 1 4 2 16 1 5 3 9 1 6 3 33 1 7 4 10 1 8 4 34 1 9 5 11 1 10 5 36 1 11 6 14 1 12 6 47 1 13 7 14 2 14 8 16 2 15 9 10 1 16 9 11 1 17 9 28 1 18 10 12 1 19 10 29 1 20 11 13 1 21 11 30 1 22 12 31 1 23 13 14 1 24 13 32 1 25 15 16 1 26 15 17 1 27 15 21 1 28 15 35 1 29 17 22 ar 30 17 23 ar 31 18 19 1 32 18 20 1 33 18 37 1 34 18 38 1 35 19 26 1 36 19 27 1 37 19 39 1 38 20 24 ar 39 20 25 ar 40 21 40 1 41 21 41 1 42 21 42 1 43 22 24 ar 44 22 43 1 45 23 25 ar 46 23 44 1 47 24 45 1 48 25 46 1 49 26 48 1 50 26 49 1 51 26 50 1 52 27 51 1 53 27 52 1 54 27 53 1