@MOLECULE n-[(5s)-5-amino-5-carboxypentanoyl]-l-cysteinyl-d-alanine 43 42 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.4091 0.0179 -0.4712 C.2 1 UNK1111111111 0.5788 2 C -6.0419 -0.9719 0.6298 C.3 1 UNK1111111111 -0.0021 3 C -4.7158 -0.5616 1.2967 C.3 1 UNK1111111111 -0.2797 4 C -3.5662 -0.4163 0.2971 C.3 1 UNK1111111111 -0.2500 5 C -2.2736 -0.0102 1.0130 C.3 1 UNK1111111111 -0.3558 6 C -1.1457 0.0151 0.0090 C.2 1 UNK1111111111 0.5973 7 N 0.1269 0.1266 0.5347 N.am 1 UNK1111111111 -0.6079 8 C 1.2685 0.1722 -0.3774 C.3 1 UNK1111111111 0.0253 9 C 2.5334 -0.1350 0.4443 C.2 1 UNK1111111111 0.5597 10 N -5.9739 -2.3454 0.1178 N.3 1 UNK1111111111 -0.6240 11 O -1.3003 -0.0645 -1.1936 O.2 1 UNK1111111111 -0.5472 12 C 1.3681 1.5191 -1.1067 C.3 1 UNK1111111111 -0.3519 13 S 1.7588 2.8625 0.0815 S.3 1 UNK1111111111 -0.1830 14 O 2.5063 -0.2964 1.6466 O.2 1 UNK1111111111 -0.5210 15 O -6.4661 1.2829 0.0094 O.3 1 UNK1111111111 -0.5585 16 O -6.6629 -0.2287 -1.6199 O.2 1 UNK1111111111 -0.5098 17 N 3.6970 -0.2927 -0.2760 N.am 2 ALA2222222222 -0.5981 18 CA 4.9487 -0.5467 0.4441 C.3 2 ALA2222222222 0.0568 19 C 5.8823 -1.2546 -0.5292 C.2 2 ALA2222222222 0.6083 20 CB 5.6236 0.7474 0.9036 C.3 2 ALA2222222222 -0.4724 21 O 5.8873 -1.1821 -1.7290 O.2 2 ALA2222222222 -0.5039 22 OXT 6.7778 -2.0083 0.1468 O.3 2 ALA2222222222 -0.5470 23 H -6.8637 -0.9411 1.4030 H 1 UNK1111111111 0.1735 24 H -4.4601 -1.3222 2.0643 H 1 UNK1111111111 0.1627 25 H -4.8680 0.3927 1.8414 H 1 UNK1111111111 0.1577 26 H -3.3983 -1.3626 -0.2564 H 1 UNK1111111111 0.1554 27 H -3.8118 0.3342 -0.4832 H 1 UNK1111111111 0.1600 28 H -2.3852 0.9908 1.4789 H 1 UNK1111111111 0.1712 29 H -2.0511 -0.7139 1.8404 H 1 UNK1111111111 0.1687 30 H 0.3244 0.2325 1.5220 H 1 UNK1111111111 0.3400 31 H 1.1301 -0.6394 -1.1583 H 1 UNK1111111111 0.1903 32 H -5.1627 -2.4943 -0.4649 H 1 UNK1111111111 0.2626 33 H -6.7999 -2.6008 -0.4054 H 1 UNK1111111111 0.2649 34 H 2.1327 1.4826 -1.9019 H 1 UNK1111111111 0.1610 35 H 0.3994 1.7209 -1.6173 H 1 UNK1111111111 0.1949 36 H -6.7108 1.9576 -0.6722 H 1 UNK1111111111 0.3568 37 H 3.7738 -0.0623 -1.2578 H 2 ALA2222222222 0.3306 38 HA 4.7351 -1.2065 1.3380 H 2 ALA2222222222 0.2020 39 HB1 4.9701 1.2924 1.6040 H 2 ALA2222222222 0.1810 40 HB2 6.5640 0.5421 1.4312 H 2 ALA2222222222 0.1663 41 HB3 5.8384 1.4277 0.0710 H 2 ALA2222222222 0.1616 42 HXT 7.4206 -2.4860 -0.4375 H 2 ALA2222222222 0.3600 43 H 1.4994 3.9200 -0.6990 H 1 UNK1111111111 0.1650 @BOND 1 1 2 1 2 1 15 1 3 1 16 2 4 2 3 1 5 2 10 1 6 2 23 1 7 3 4 1 8 3 24 1 9 3 25 1 10 4 5 1 11 4 26 1 12 4 27 1 13 5 6 1 14 5 28 1 15 5 29 1 16 6 7 am 17 6 11 2 18 7 8 1 19 7 30 1 20 8 9 1 21 8 12 1 22 8 31 1 23 9 14 2 24 9 17 am 25 10 32 1 26 10 33 1 27 12 13 1 28 12 34 1 29 12 35 1 30 15 36 1 31 17 18 1 32 17 37 1 33 18 19 1 34 18 20 1 35 18 38 1 36 19 21 2 37 19 22 1 38 20 39 1 39 20 40 1 40 20 41 1 41 22 42 1 42 43 13 1