@MOLECULE (2s,4s)-2-[(r)-{[(2r)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 OXT -1.9831 -2.6972 0.4834 O.3 1 UNL1111111111 -0.5392 2 C -3.6751 0.0160 1.6880 C.3 1 UNL1111111111 -0.4752 3 N 1.1493 -1.2959 -0.1118 N.am 1 UNL1111111111 -0.6150 4 O -4.1398 0.1547 -2.4744 O.3 1 UNL1111111111 -0.5636 5 S -1.2550 1.3298 1.3392 S.3 1 UNL1111111111 -0.0662 6 C -4.3246 0.4237 -1.1567 C.2 1 UNL1111111111 0.6376 7 N 4.4752 -1.9358 1.2298 N.3 1 UNL1111111111 -0.6208 8 OXT -5.3917 0.2558 -0.6357 O.2 1 UNL1111111111 -0.4912 9 C 2.1879 -1.1898 0.7925 C.2 1 UNL1111111111 0.5771 10 N -1.9502 0.0804 -0.9286 N.3 1 UNL1111111111 -0.5806 11 O 1.9886 -0.9394 1.9608 O.2 1 UNL1111111111 -0.5134 12 CA 3.5981 -1.3414 0.2002 C.3 1 UNL1111111111 -0.0353 13 O -0.9315 -2.5812 -1.4906 O.2 1 UNL1111111111 -0.5218 14 C 4.0546 0.0216 -0.2656 C.ar 1 UNL1111111111 -0.0804 15 C -3.0820 1.1986 0.9478 C.3 1 UNL1111111111 0.0876 16 C 4.6076 0.1652 -1.5379 C.ar 1 UNL1111111111 -0.1510 17 C 5.0548 1.4144 -1.9637 C.ar 1 UNL1111111111 -0.1471 18 C 4.9469 2.5196 -1.1216 C.ar 1 UNL1111111111 -0.1396 19 C 4.3916 2.3757 0.1493 C.ar 1 UNL1111111111 -0.1447 20 C 3.9469 1.1281 0.5782 C.ar 1 UNL1111111111 -0.1485 21 CA -3.0437 1.0157 -0.5916 C.3 1 UNL1111111111 -0.0435 22 C -0.7475 0.2962 -0.1104 C.3 1 UNL1111111111 -0.0078 23 CA -0.2291 -1.1081 0.3306 C.3 1 UNL1111111111 0.0116 24 C -1.0707 -2.1785 -0.3655 C.2 1 UNL1111111111 0.6517 25 C -3.7808 2.4929 1.3235 C.3 1 UNL1111111111 -0.4744 26 HXT -2.5827 -3.3633 0.0593 H 1 UNL1111111111 0.3574 27 H -3.5049 0.0689 2.7710 H 1 UNL1111111111 0.1613 28 H -4.7660 -0.0451 1.5464 H 1 UNL1111111111 0.1758 29 H -3.2625 -0.9459 1.3426 H 1 UNL1111111111 0.1807 30 H 1.2902 -1.5317 -1.0854 H 1 UNL1111111111 0.3316 31 H -4.9230 -0.2621 -2.9130 H 1 UNL1111111111 0.3618 32 H1 5.4410 -1.6882 1.0785 H 1 UNL1111111111 0.2576 33 H2 4.2021 -1.6480 2.1624 H 1 UNL1111111111 0.2721 34 H -1.7625 0.0502 -1.9341 H 1 UNL1111111111 0.3016 35 HA 3.5885 -2.0755 -0.6538 H 1 UNL1111111111 0.1720 36 H 4.6975 -0.6945 -2.1999 H 1 UNL1111111111 0.1541 37 H 5.4880 1.5271 -2.9561 H 1 UNL1111111111 0.1517 38 H 5.2955 3.4950 -1.4561 H 1 UNL1111111111 0.1514 39 H 4.3024 3.2395 0.8065 H 1 UNL1111111111 0.1556 40 H 3.5068 1.0191 1.5728 H 1 UNL1111111111 0.1741 41 HA -2.9099 2.0220 -1.0874 H 1 UNL1111111111 0.1613 42 H 0.0606 0.8488 -0.6506 H 1 UNL1111111111 0.1592 43 HA -0.2924 -1.2368 1.4539 H 1 UNL1111111111 0.2225 44 H -3.3263 3.3847 0.8741 H 1 UNL1111111111 0.1572 45 H -4.8352 2.4686 1.0030 H 1 UNL1111111111 0.1691 46 H -3.7963 2.6519 2.4114 H 1 UNL1111111111 0.1660 @BOND 1 1 26 1 2 2 27 1 3 2 28 1 4 2 29 1 5 3 23 1 6 3 30 1 7 4 31 1 8 5 15 1 9 5 22 1 10 6 4 1 11 6 8 2 12 7 12 1 13 7 32 1 14 7 33 1 15 9 3 am 16 9 11 2 17 10 34 1 18 12 9 1 19 12 35 1 20 13 24 2 21 14 12 1 22 15 2 1 23 15 21 1 24 16 14 ar 25 16 36 1 26 17 16 ar 27 17 37 1 28 18 17 ar 29 18 19 ar 30 18 38 1 31 19 20 ar 32 19 39 1 33 20 14 ar 34 20 40 1 35 21 6 1 36 21 10 1 37 21 41 1 38 22 10 1 39 22 42 1 40 23 22 1 41 23 24 1 42 23 43 1 43 24 1 1 44 25 15 1 45 25 44 1 46 25 45 1 47 25 46 1