@MOLECULE n-(2-sulfoethyl)-d-alanine 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.7007 -0.1369 -0.2245 S.O2 0 UNK0 2.3874 2 O 3.1030 0.1473 1.3607 O.3 0 UNK0 -0.8509 3 O 2.8131 1.1116 -0.9276 O.2 0 UNK0 -0.8941 4 O 3.4801 -1.2767 -0.6273 O.2 0 UNK0 -0.9032 5 O -4.0001 -0.7669 -1.1746 O.3 1 ALA1 -0.5649 6 OXT -3.8309 -0.8149 1.0483 O.2 1 ALA1 -0.4913 7 N -1.1988 0.0723 0.7713 N.3 1 ALA1 -0.5622 8 C 0.1593 0.6049 0.5393 C.3 0 UNK0 -0.0626 9 C 1.0055 -0.5684 0.0030 C.3 0 UNK0 -0.5883 10 CA -2.1713 0.4277 -0.2676 C.3 1 ALA1 0.0161 11 CB -2.6490 1.8864 -0.2536 C.3 1 ALA1 -0.4972 12 C -3.3885 -0.4473 -0.0052 C.2 1 ALA1 0.6165 13 H 0.5841 0.9819 1.5003 H 0 UNK0 0.1494 14 H 0.1725 1.4625 -0.1676 H 0 UNK0 0.1439 15 H 0.5622 -0.9501 -0.9408 H 0 UNK0 0.1901 16 H 0.9069 -1.4319 0.7044 H 0 UNK0 0.2065 17 HA -1.7310 0.1780 -1.2722 H 1 ALA1 0.1779 18 H -1.5456 0.2688 1.7083 H 1 ALA1 0.2828 19 HB1 -1.8254 2.5801 -0.4509 H 1 ALA1 0.1630 20 HB2 -3.4112 2.0617 -1.0262 H 1 ALA1 0.1694 21 HB3 -3.0955 2.1696 0.7137 H 1 ALA1 0.1629 22 H 4.0325 0.0809 1.6051 H 0 UNK0 0.3896 23 H -4.8009 -1.3385 -1.0527 H 1 ALA1 0.3593 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 9 1 5 2 22 1 6 5 12 1 7 5 23 1 8 6 12 2 9 7 8 1 10 7 10 1 11 7 18 1 12 8 9 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 10 11 1 18 10 12 1 19 10 17 1 20 11 19 1 21 11 20 1 22 11 21 1