@MOLECULE 2,2'-[(3-sulfopropyl)imino]diacetic acid 29 28 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.5199 -0.1732 -0.2168 S.O2 1 UNL111111111 2.3931 2 O 4.6651 0.7225 0.5864 O.3 1 UNL111111111 -0.8574 3 O 3.7086 0.1223 -1.6108 O.2 1 UNL111111111 -0.8937 4 O 3.6036 -1.5244 0.2618 O.2 1 UNL111111111 -0.8851 5 O -1.9090 2.9784 0.0223 O.3 1 UNL111111111 -0.5856 6 O -4.0348 -1.7083 0.0089 O.3 1 UNL111111111 -0.5740 7 O -3.3439 1.9257 -1.3220 O.2 1 UNL111111111 -0.4668 8 O -2.3259 -2.7470 -0.9872 O.2 1 UNL111111111 -0.4711 9 N -1.6199 -0.0052 0.5563 N.3 1 UNL111111111 -0.4019 10 C -0.3273 0.4893 1.0860 C.3 1 UNL111111111 -0.1147 11 C 0.8105 -0.1440 0.2549 C.3 1 UNL111111111 -0.2582 12 C 2.0992 0.6495 0.4591 C.3 1 UNL111111111 -0.5826 13 C -2.7320 0.9257 0.8336 C.3 1 UNL111111111 -0.1980 14 C -1.9292 -1.3765 1.0054 C.3 1 UNL111111111 -0.1886 15 C -2.7280 1.9375 -0.2952 C.2 1 UNL111111111 0.6434 16 C -2.7203 -2.0250 -0.1168 C.2 1 UNL111111111 0.6422 17 H -0.1900 0.2809 2.1661 H 1 UNL111111111 0.1183 18 H -0.2980 1.5992 0.9678 H 1 UNL111111111 0.1636 19 H 0.5079 -0.1545 -0.8178 H 1 UNL111111111 0.1785 20 H 0.9357 -1.2103 0.5372 H 1 UNL111111111 0.1595 21 H 2.2697 0.8380 1.5413 H 1 UNL111111111 0.1859 22 H 1.9982 1.6605 0.0085 H 1 UNL111111111 0.1889 23 H -2.6642 1.4356 1.8196 H 1 UNL111111111 0.1556 24 H -3.7163 0.3878 0.8103 H 1 UNL111111111 0.2001 25 H -2.4922 -1.4297 1.9633 H 1 UNL111111111 0.1551 26 H -0.9868 -1.9601 1.1501 H 1 UNL111111111 0.1815 27 H 5.5636 0.7226 0.2418 H 1 UNL111111111 0.3901 28 H -1.8540 3.6717 -0.6795 H 1 UNL111111111 0.3586 29 H -4.5999 -2.0383 -0.7337 H 1 UNL111111111 0.3632 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 12 1 5 2 27 1 6 5 15 1 7 5 28 1 8 6 16 1 9 6 29 1 10 7 15 2 11 8 16 2 12 9 10 1 13 9 13 1 14 9 14 1 15 10 11 1 16 10 17 1 17 10 18 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 13 15 1 24 13 23 1 25 13 24 1 26 14 16 1 27 14 25 1 28 14 26 1