@MOLECULE 5-oxo-l-prolyl-l-histidyl-d-alanine 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0791 1.3401 -1.0696 O.2 1 UNL111111111 -0.5101 2 O -5.1314 2.5395 -0.8701 O.2 1 UNL111111111 -0.4958 3 O 2.1920 -0.5331 1.8055 O.2 1 UNL111111111 -0.5319 4 O 4.9818 1.1989 -1.6073 O.3 1 UNL111111111 -0.5729 5 OXT 6.1262 1.7821 0.2174 O.2 1 UNL111111111 -0.4756 6 N -3.1356 2.5570 0.2433 N.am 1 UNL111111111 -0.5922 7 N -0.2590 0.2488 0.7301 N.am 1 UNL111111111 -0.6007 8 N 3.1403 -0.0842 -0.2017 N.am 1 UNL111111111 -0.5874 9 ND1 -1.7916 -3.1975 0.3177 N.ar 1 UNL111111111 -0.3778 10 NE2 -3.2156 -2.2350 -1.1272 N.ar 1 UNL111111111 -0.3692 11 CA -2.3016 1.6252 1.0001 C.3 1 UNL111111111 0.0054 12 C -3.2629 0.4766 1.4242 C.3 1 UNL111111111 -0.2802 13 C -4.5143 0.6428 0.5478 C.3 1 UNL111111111 -0.3638 14 CA 0.6985 -0.4873 -0.0846 C.3 1 UNL111111111 0.0247 15 C -1.1789 1.0757 0.1081 C.2 1 ACE111111111 0.5406 16 C -4.3554 1.9841 -0.1354 C.2 1 UNL111111111 0.6045 17 CB 0.3728 -2.0038 -0.1519 C.3 1 UNL111111111 -0.3074 18 C 2.0676 -0.3622 0.6105 C.2 1 UNL111111111 0.5543 19 CG -1.0597 -2.2475 -0.4080 C.ar 1 UNL111111111 -0.0026 20 CA 4.4839 -0.0221 0.3728 C.3 1 UNL111111111 0.0511 21 CD2 -1.9644 -1.6649 -1.2999 C.ar 1 UNL111111111 -0.0704 22 CB 5.2429 -1.3370 0.1665 C.3 1 UNL111111111 -0.4694 23 CE1 -3.1034 -3.1593 -0.1614 C.ar 1 UNL111111111 0.0689 24 C 5.2903 1.0885 -0.2898 C.2 1 UNL111111111 0.6034 25 HA -1.8637 2.1498 1.8863 H 1 UNL111111111 0.1661 26 H -2.8090 -0.5183 1.2837 H 1 UNL111111111 0.1547 27 H -3.5137 0.5614 2.4948 H 1 UNL111111111 0.1536 28 H -4.5898 -0.1577 -0.2229 H 1 UNL111111111 0.2017 29 H -5.4528 0.5966 1.1244 H 1 UNL111111111 0.1762 30 HA 0.7082 -0.0568 -1.1266 H 1 UNL111111111 0.1951 31 H -2.7063 3.3008 -0.2807 H 1 UNL111111111 0.3295 32 H -0.3062 0.0008 1.7072 H 1 UNL111111111 0.3276 33 HB1 0.6998 -2.4953 0.7926 H 1 UNL111111111 0.1691 34 HB2 0.9896 -2.4707 -0.9540 H 1 UNL111111111 0.1734 35 H 3.0605 0.0564 -1.1994 H 1 UNL111111111 0.3356 36 HA 4.4070 0.2068 1.4811 H 1 UNL111111111 0.2022 37 HD1 -1.4228 -3.7993 1.0176 H 1 UNL111111111 0.3129 38 HD2 -1.8062 -0.8835 -2.0249 H 1 UNL111111111 0.2027 39 HB1 4.7233 -2.1665 0.6671 H 1 UNL111111111 0.1705 40 HB2 6.2546 -1.2873 0.5905 H 1 UNL111111111 0.1659 41 HB3 5.3346 -1.5992 -0.8947 H 1 UNL111111111 0.1634 42 HE1 -3.8919 -3.7927 0.2050 H 1 UNL111111111 0.1885 43 H 5.4798 1.9150 -2.0767 H 1 UNL111111111 0.3656 @BOND 1 1 15 2 2 2 16 2 3 3 18 2 4 4 24 1 5 4 43 1 6 5 24 2 7 6 11 1 8 6 16 am 9 6 31 1 10 7 14 1 11 7 15 am 12 7 32 1 13 8 18 am 14 8 20 1 15 8 35 1 16 9 19 ar 17 9 23 ar 18 9 37 1 19 10 21 ar 20 10 23 ar 21 11 12 1 22 11 15 1 23 11 25 1 24 12 13 1 25 12 26 1 26 12 27 1 27 13 16 1 28 13 28 1 29 13 29 1 30 14 17 1 31 14 18 1 32 14 30 1 33 17 19 1 34 17 33 1 35 17 34 1 36 19 21 ar 37 20 22 1 38 20 24 1 39 20 36 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1