@MOLECULE (2s)-2-amino-4-{[(2s,3r)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid 34 33 0 0 0 SMALL GASTEIGER @ATOM 1 O1 -6.2634 0.0258 -1.1740 O.2 1 <1> -0.4903 2 C1 -5.7262 0.3825 -0.1619 C.2 1 <1> 0.6255 3 O2 -6.1273 1.4900 0.5076 O.3 1 <1> -0.5571 4 C2 -4.5250 -0.2388 0.5383 C.3 1 <1> -0.0079 5 N1 -4.8040 -1.6771 0.6326 N.3 1 <1> -0.6327 6 C3 -3.2698 0.1400 -0.2847 C.3 1 <1> -0.3195 7 C4 -2.0046 -0.1790 0.5009 C.3 1 <1> -0.3162 8 S1 -0.5528 0.1649 -0.5762 S.3 1 <1> -0.0337 9 C5 0.8380 -0.4383 0.4572 C.3 1 <1> -0.3913 10 C6 2.1546 0.0809 -0.1077 C.3 1 <1> 0.1437 11 O3 2.4150 1.4083 0.3050 O.3 1 <1> -0.5919 12 C7 3.3446 -0.7092 0.5108 C.3 1 <1> 0.0124 13 O4 3.1488 -2.0720 0.2490 O.3 1 <1> -0.5276 14 C8 4.6464 -0.2073 -0.1009 C.2 1 <1> 0.3882 15 O5 5.1625 -0.8248 -1.0017 O.2 1 <1> -0.4505 16 C9 5.2356 1.0755 0.4218 C.3 1 <1> -0.0961 17 O6 6.5770 1.2388 0.0280 O.3 1 <1> -0.5198 18 H1 -6.9188 1.9327 0.1110 H 1 <1> 0.3577 19 H2 -4.4411 0.1676 1.5850 H 1 <1> 0.1820 20 H3 -4.9914 -2.0972 -0.2676 H 1 <1> 0.2701 21 H4 -4.0665 -2.1814 1.0947 H 1 <1> 0.2597 22 H5 -3.2932 -0.3930 -1.2596 H 1 <1> 0.1709 23 H6 -3.3098 1.2214 -0.5396 H 1 <1> 0.1684 24 H7 -1.9442 0.4349 1.4186 H 1 <1> 0.1579 25 H8 -1.9843 -1.2361 0.8197 H 1 <1> 0.1529 26 H9 0.7155 -0.1171 1.5077 H 1 <1> 0.1701 27 H10 0.8439 -1.5504 0.4681 H 1 <1> 0.1928 28 H11 2.1977 0.0466 -1.2212 H 1 <1> 0.1441 29 H12 1.6585 2.0018 0.1211 H 1 <1> 0.3460 30 H13 3.3449 -0.6384 1.6224 H 1 <1> 0.1738 31 H14 3.6072 -2.3391 -0.5875 H 1 <1> 0.3430 32 H15 4.6577 1.9534 0.0518 H 1 <1> 0.1759 33 H16 5.2677 1.1177 1.5286 H 1 <1> 0.1675 34 H17 6.7513 0.7520 -0.8120 H 1 <1> 0.3321 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 18 1 5 4 5 1 6 4 6 1 7 4 19 1 8 5 20 1 9 5 21 1 10 6 7 1 11 6 22 1 12 6 23 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 9 1 17 9 10 1 18 9 26 1 19 9 27 1 20 10 11 1 21 10 12 1 22 10 28 1 23 11 29 1 24 12 13 1 25 12 14 1 26 12 30 1 27 13 31 1 28 14 15 2 29 14 16 1 30 16 17 1 31 16 32 1 32 16 33 1 33 17 34 1