@MOLECULE n-{[(6r)-6-methyl-5-oxo-3-thioxo-2-morpholinyl]carbonyl}-l-histidine 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.9072 2.8594 0.7257 S.2 1 UNL111111111 -0.2383 2 O -1.3514 -0.0455 -1.4330 O.3 1 UNL111111111 -0.3560 3 O -0.0401 1.1121 1.4554 O.2 1 UNL111111111 -0.4893 4 O -3.9169 -1.8730 0.0554 O.2 1 UNL111111111 -0.4308 5 O 4.1256 2.3423 0.4740 O.3 1 UNL111111111 -0.5483 6 OXT 3.1724 2.3673 -1.5503 O.2 1 UNL111111111 -0.4807 7 N 1.0944 0.8741 -0.4942 N.am 1 UNL111111111 -0.5855 8 N -3.3922 0.2981 0.3316 N.am 1 UNL111111111 -0.5299 9 ND1 1.9412 -1.9761 1.5265 N.ar 1 UNL111111111 -0.3562 10 NE2 1.0845 -3.6694 0.3242 N.ar 1 UNL111111111 -0.3690 11 CA 2.4040 0.7566 0.1286 C.3 1 UNL111111111 0.0358 12 C -1.3021 1.1196 -0.6444 C.3 1 UNL111111111 -0.0395 13 CB 3.0885 -0.5811 -0.2430 C.3 1 UNL111111111 -0.3016 14 C -1.7149 -1.2229 -0.7201 C.3 1 UNL111111111 0.0418 15 C -0.0531 1.0481 0.2491 C.2 0 ACE0 0.5480 16 C -2.5568 1.3789 0.1566 C.2 1 UNL1 0.2374 17 CG 2.2986 -1.7492 0.1923 C.ar 1 UNL1 -0.0017 18 C -3.0891 -1.0156 -0.1074 C.2 1 UNL1 0.5262 19 C -1.7294 -2.3205 -1.7658 C.3 1 UNL1 -0.4453 20 C 3.2452 1.8981 -0.4481 C.2 1 UNL1 0.5995 21 CD2 1.7631 -2.8184 -0.5347 C.ar 1 UNL1 -0.0880 22 CE1 1.1896 -3.1518 1.5583 C.ar 1 UNL1 0.0793 23 HA 2.3340 0.8604 1.2490 H 1 UNL1 0.1999 24 H -1.1716 1.9151 -1.4344 H 1 UNL1 0.2086 25 HB1 3.2471 -0.6268 -1.3456 H 1 UNL1 0.1793 26 HB2 4.1114 -0.6083 0.2008 H 1 UNL1 0.1794 27 H -0.9626 -1.4289 0.0814 H 1 UNL1 0.1651 28 H 1.0579 0.7402 -1.5017 H 1 UNL1 0.3377 29 H -4.2995 0.4376 0.7920 H 1 UNL1 0.3428 30 H -0.7396 -2.4319 -2.2312 H 1 UNL1 0.1674 31 H -1.9839 -3.2915 -1.3091 H 1 UNL1 0.1859 32 H -2.4566 -2.1262 -2.5650 H 1 UNL1 0.1698 33 HD1 2.1274 -1.3580 2.2875 H 1 UNL1 0.3213 34 HD2 1.8241 -3.0264 -1.5847 H 1 UNL1 0.1792 35 HE1 0.7746 -3.5623 2.4615 H 1 UNL1 0.1928 36 H 4.6814 3.1050 0.1658 H 1 UNL1 0.3628 @BOND 1 1 16 2 2 2 12 1 3 2 14 1 4 3 15 2 5 4 18 2 6 5 20 1 7 5 36 1 8 6 20 2 9 7 11 1 10 7 15 am 11 7 28 1 12 8 16 1 13 8 18 am 14 8 29 1 15 9 17 ar 16 9 22 ar 17 9 33 1 18 10 21 ar 19 10 22 ar 20 11 13 1 21 11 20 1 22 11 23 1 23 12 15 1 24 12 16 1 25 12 24 1 26 13 17 1 27 13 25 1 28 13 26 1 29 14 18 1 30 14 19 1 31 14 27 1 32 17 21 ar 33 19 30 1 34 19 31 1 35 19 32 1 36 21 34 1 37 22 35 1