@MOLECULE (2s,4r,5r)-5-hydroxy-4-(sulfooxy)-2-piperidinecarboxylic acid 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.5521 0.4619 0.0806 S.O2 1 UNL111111111 2.5620 2 O -1.3785 -0.6670 -0.1616 O.3 1 UNL111111111 -0.7567 3 O 0.2673 -2.6303 1.0246 O.3 1 UNL111111111 -0.5658 4 O 3.9518 1.3703 0.2272 O.3 1 UNL111111111 -0.5796 5 OXT 2.0062 1.5202 1.3043 O.2 1 UNL111111111 -0.4807 6 O -3.4831 0.0898 -1.2204 O.3 1 UNL111111111 -0.8039 7 O -3.3138 0.0744 1.2300 O.2 1 UNL111111111 -0.8851 8 O -1.9921 1.7654 -0.0898 O.2 1 UNL111111111 -0.8614 9 N 2.6251 -0.8487 -1.1052 N.3 1 UNL111111111 -0.5268 10 C 0.0007 -0.4201 0.0732 C.3 1 UNL111111111 0.1656 11 C 0.5722 0.5301 -0.9795 C.3 1 UNL111111111 -0.3482 12 C 0.6098 -1.8344 -0.0915 C.3 1 UNL111111111 0.1271 13 CA 2.1075 0.5184 -0.9579 C.3 1 UNL111111111 0.0004 14 C 2.1498 -1.7662 -0.0513 C.3 1 UNL111111111 -0.1511 15 C 2.6088 1.1902 0.3217 C.2 1 UNL111111111 0.5741 16 H 0.1266 -0.0387 1.1137 H 1 UNL111111111 0.1566 17 H 0.1968 1.5673 -0.8246 H 1 UNL111111111 0.1950 18 H 0.2188 0.2280 -1.9891 H 1 UNL111111111 0.1790 19 H 0.2343 -2.3292 -1.0134 H 1 UNL111111111 0.1471 20 HA 2.4929 1.1140 -1.8367 H 1 UNL111111111 0.1774 21 H 2.4860 -1.4901 0.9724 H 1 UNL111111111 0.1424 22 H 2.5668 -2.7782 -0.2581 H 1 UNL111111111 0.1622 23 H 3.6452 -0.8509 -1.1668 H 1 UNL111111111 0.2791 24 H -0.7045 -2.5982 1.1662 H 1 UNL111111111 0.3379 25 H 4.3608 1.8005 1.0180 H 1 UNL111111111 0.3618 26 H -4.2629 -0.4621 -1.0418 H 1 UNL111111111 0.3915 @BOND 1 1 2 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 10 1 6 3 12 1 7 3 24 1 8 4 15 1 9 4 25 1 10 5 15 2 11 6 26 1 12 9 13 1 13 9 14 1 14 9 23 1 15 10 11 1 16 10 12 1 17 10 16 1 18 11 13 1 19 11 17 1 20 11 18 1 21 12 14 1 22 12 19 1 23 13 15 1 24 13 20 1 25 14 21 1 26 14 22 1