@MOLECULE (2R)-2-amino-3-[2-[(E)-1-carboxyethylideneamino]ethylsulfanyl]propanoic acid 29 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8476 -0.3006 -0.7195 N.2 1 UNK1111 -0.3345 2 C 1.6176 -1.0717 -0.5925 C.3 0 UNK0 -0.1182 3 C 0.4884 -0.1216 -0.1720 C.3 1 UNK1 -0.3306 4 S -1.0553 -1.0911 0.0449 S.3 1 UNK1 -0.0282 5 C -2.3221 0.2260 -0.1044 C.3 1 UNK1 -0.3885 6 C -3.7117 -0.3697 0.1768 C.3 1 UNK1 0.0126 7 C -4.6871 0.8080 0.1545 C.2 1 UNK1 0.6243 8 O -4.9989 1.4933 -0.7794 O.2 1 UNK1 -0.4916 9 N -4.2222 -1.3163 -0.8178 N.3 1 UNK1 -0.6336 10 O 4.9772 1.1569 -1.2589 O.3 1 UNK1 -0.4798 11 C 4.9326 0.6285 -0.0212 C.2 1 UNK1 0.6076 12 O 5.8180 0.8167 0.7749 O.2 1 UNK1 -0.4999 13 C 3.6926 -0.1880 0.2333 C.2 1 UNK1 0.1373 14 C 3.6401 -0.7761 1.6058 C.3 1 UNK1 -0.4976 15 O -5.1570 1.0390 1.4027 O.3 1 UNK1 -0.5547 16 H 1.4188 -1.4976 -1.6108 H 0 UNK0 0.1745 17 H 1.7095 -1.9373 0.1020 H 0 UNK0 0.1407 18 H 0.7380 0.3978 0.7715 H 1 UNK1 0.1624 19 H 0.3567 0.6678 -0.9386 H 1 UNK1 0.1766 20 H -2.1005 1.0403 0.6112 H 1 UNK1 0.1722 21 H -2.2868 0.6779 -1.1150 H 1 UNK1 0.1765 22 H -3.7442 -0.8656 1.1900 H 1 UNK1 0.1896 23 H -4.1785 -0.9580 -1.7602 H 1 UNK1 0.2692 24 H -3.7733 -2.2162 -0.7707 H 1 UNK1 0.2708 25 H -5.8132 1.7782 1.4542 H 1 UNK1 0.3572 26 H 5.8002 1.6944 -1.4159 H 1 UNK1 0.3454 27 H 3.8781 -1.8513 1.5861 H 1 UNK1 0.1769 28 H 4.3678 -0.3133 2.2965 H 1 UNK1 0.1945 29 H 2.6487 -0.6640 2.0670 H 1 UNK1 0.1688 @BOND 1 1 2 1 2 1 13 2 3 2 3 1 4 2 16 1 5 2 17 1 6 3 4 1 7 3 18 1 8 3 19 1 9 5 4 1 10 5 6 1 11 5 20 1 12 5 21 1 13 6 7 1 14 6 9 1 15 6 22 1 16 7 8 2 17 7 15 1 18 9 23 1 19 9 24 1 20 10 11 1 21 10 26 1 22 11 12 2 23 11 13 1 24 13 14 1 25 14 27 1 26 14 28 1 27 14 29 1 28 15 25 1