@MOLECULE n-acetyl-l-alanyl-l-alanine 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3639 0.1655 -1.6649 O.2 1 ALA1111111111 -0.5352 2 O 3.1570 -0.9742 1.0458 O.3 1 ALA1111111111 -0.5712 3 OXT 4.4983 0.2784 -0.2163 O.2 1 ALA1111111111 -0.4873 4 O -2.8006 0.9603 1.3895 O.2 0 UNK0 -0.5384 5 N 0.9225 -0.1196 0.1797 N.am 1 ALA1 -0.5992 6 N -2.6629 -0.5472 -0.2907 N.am 1 ALA1 -0.6012 7 CA -1.3691 -1.0247 0.1920 C.3 1 ALA1 0.0327 8 CA 2.0708 0.5833 -0.3914 C.3 1 ALA1 0.0604 9 C -0.2477 -0.2580 -0.5349 C.2 1 ALA1 0.5504 10 CB -1.1889 -2.5098 -0.1378 C.3 1 ALA1 -0.4651 11 CB 2.0666 2.0665 -0.0040 C.3 1 ALA1 -0.4684 12 C 3.3812 -0.0196 0.1074 C.2 1 ALA1 0.6037 13 C -3.2864 0.5020 0.3769 C.2 0 UNK0 0.6143 14 C -4.5996 0.9507 -0.1917 C.3 0 UNK0 -0.5262 15 HA -1.3095 -0.8518 1.3065 H 1 ALA1 0.1833 16 HA 2.0401 0.4799 -1.5183 H 1 ALA1 0.1968 17 H 1.0032 -0.4242 1.1398 H 1 ALA1 0.3292 18 HB1 -1.2442 -2.6979 -1.2193 H 1 ALA1 0.1631 19 HB2 -0.2143 -2.8831 0.2010 H 1 ALA1 0.1632 20 HB3 -1.9640 -3.1217 0.3402 H 1 ALA1 0.1653 21 H -2.9008 -0.7780 -1.2421 H 1 ALA1 0.3191 22 HB1 2.9665 2.5807 -0.3655 H 1 ALA1 0.1699 23 HB2 1.1961 2.5778 -0.4437 H 1 ALA1 0.1764 24 HB3 2.0079 2.2084 1.0824 H 1 ALA1 0.1614 25 H -5.1134 1.6170 0.5227 H 0 UNK0 0.1894 26 H -4.4624 1.5262 -1.1165 H 0 UNK0 0.1793 27 H -5.2747 0.1122 -0.4066 H 0 UNK0 0.1739 28 H 3.9833 -1.3639 1.4201 H 1 ALA1 0.3603 @BOND 1 1 9 2 2 2 12 1 3 2 28 1 4 3 12 2 5 4 13 2 6 5 8 1 7 5 9 am 8 5 17 1 9 6 7 1 10 6 13 am 11 6 21 1 12 7 9 1 13 7 10 1 14 7 15 1 15 8 11 1 16 8 12 1 17 8 16 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 22 1 22 11 23 1 23 11 24 1 24 13 14 1 25 14 25 1 26 14 26 1 27 14 27 1