@MOLECULE (2r,4s)-2-{(1r)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 CA -1.2097 -3.0001 -0.7540 C.3 1 UNL1111111111 -0.0410 2 C -0.0489 -1.1577 0.3059 C.3 1 UNL1111111111 -0.0062 3 C 0.3541 0.3121 0.0685 C.3 1 UNL1111111111 -0.0065 4 C 1.6805 0.3181 -0.7400 C.2 1 UNL1111111111 0.5592 5 C -2.6679 -3.8658 1.1613 C.3 1 UNL1111111111 -0.4838 6 C -3.5573 -2.1413 -0.4187 C.3 1 UNL1111111111 -0.4587 7 C -0.3407 -4.1533 -0.2660 C.2 1 UNL1111111111 0.5862 8 C -2.3188 -2.6734 0.2891 C.3 1 UNL1111111111 0.0807 9 C 3.6612 1.6043 -1.3961 C.3 1 UNL1111111111 -0.0721 10 C -0.7609 2.4012 -0.5884 C.2 1 UNL1111111111 0.6137 11 C -1.9207 3.0405 -1.3245 C.3 1 UNL1111111111 -0.3749 12 C -3.4807 3.8466 0.4580 C.ar 1 UNL1111111111 -0.1573 13 C -3.1616 2.8850 -0.5024 C.ar 1 UNL1111111111 0.0144 14 C -3.9883 1.7735 -0.6789 C.ar 1 UNL1111111111 -0.1689 15 C -5.1244 1.6217 0.1119 C.ar 1 UNL1111111111 -0.1371 16 C -5.4452 2.5833 1.0688 C.ar 1 UNL1111111111 -0.1507 17 C -4.6249 3.6973 1.2376 C.ar 1 UNL1111111111 -0.1367 18 C 6.2725 1.8089 1.3537 C.ar 1 UNL1111111111 -0.1525 19 C 6.5749 0.4614 1.5419 C.ar 1 UNL1111111111 -0.1498 20 C 5.9436 -0.5105 0.7668 C.ar 1 UNL1111111111 -0.1487 21 C 5.0094 -0.1350 -0.1949 C.ar 1 UNL1111111111 -0.1353 22 C 4.7074 1.2147 -0.3814 C.ar 1 UNL1111111111 -0.0399 23 C 5.3383 2.1882 0.3916 C.ar 1 UNL1111111111 -0.1581 24 N -0.4289 -1.7805 -0.9758 N.3 1 UNL1111111111 -0.5623 25 N -0.6640 1.0344 -0.6862 N.am 1 UNL1111111111 -0.5727 26 N 2.3310 1.5163 -0.7845 N.am 1 UNL1111111111 -0.5626 27 O 2.1077 -0.6837 -1.2848 O.2 1 UNL1111111111 -0.5765 28 O 0.0624 3.0437 0.0391 O.2 1 UNL1111111111 -0.5770 29 O 0.6160 -4.1258 0.4569 O.2 1 UNL1111111111 -0.4796 30 OXT -0.7827 -5.3184 -0.8057 O.3 1 UNL1111111111 -0.5697 31 S -1.5774 -1.3179 1.3483 S.3 1 UNL1111111111 -0.0737 32 HA -1.6762 -3.2886 -1.7388 H 1 UNL1111111111 0.1898 33 H 0.7936 -1.6922 0.8251 H 1 UNL1111111111 0.1833 34 H 0.5340 0.8225 1.0603 H 1 UNL1111111111 0.1885 35 H -3.5155 -3.6550 1.8273 H 1 UNL1111111111 0.1642 36 H -2.9543 -4.7359 0.5511 H 1 UNL1111111111 0.1654 37 H -1.8390 -4.1891 1.8098 H 1 UNL1111111111 0.1712 38 H -4.3043 -1.7537 0.2872 H 1 UNL1111111111 0.1595 39 H -3.3181 -1.3266 -1.1163 H 1 UNL1111111111 0.1603 40 H -4.0534 -2.9299 -1.0005 H 1 UNL1111111111 0.1528 41 H 3.7090 0.9292 -2.2881 H 1 UNL1111111111 0.1701 42 H 3.8183 2.6394 -1.7739 H 1 UNL1111111111 0.1440 43 H -1.6833 4.1164 -1.4932 H 1 UNL1111111111 0.1890 44 H -2.0423 2.6119 -2.3399 H 1 UNL1111111111 0.1731 45 H -2.8287 4.7068 0.6059 H 1 UNL1111111111 0.1611 46 H -3.7453 1.0224 -1.4262 H 1 UNL1111111111 0.1475 47 H -5.7622 0.7498 -0.0161 H 1 UNL1111111111 0.1468 48 H -6.3338 2.4627 1.6845 H 1 UNL1111111111 0.1487 49 H -4.8740 4.4493 1.9841 H 1 UNL1111111111 0.1508 50 H 6.7642 2.5656 1.9607 H 1 UNL1111111111 0.1466 51 H 7.3019 0.1678 2.2958 H 1 UNL1111111111 0.1471 52 H 6.1757 -1.5632 0.9156 H 1 UNL1111111111 0.1514 53 H 4.4974 -0.8944 -0.7923 H 1 UNL1111111111 0.1773 54 H 5.1006 3.2401 0.2522 H 1 UNL1111111111 0.1487 55 H 0.3927 -1.9037 -1.5830 H 1 UNL1111111111 0.3167 56 H -1.3265 0.4623 -1.1958 H 1 UNL1111111111 0.3398 57 H 1.9559 2.3404 -0.3218 H 1 UNL1111111111 0.3467 58 HXT -0.2499 -6.1092 -0.5445 H 1 UNL1111111111 0.3578 @BOND 1 1 7 1 2 1 8 1 3 1 24 1 4 1 32 1 5 2 3 1 6 2 24 1 7 2 31 1 8 2 33 1 9 3 4 1 10 3 25 1 11 3 34 1 12 4 26 am 13 4 27 2 14 5 8 1 15 5 35 1 16 5 36 1 17 5 37 1 18 6 8 1 19 6 38 1 20 6 39 1 21 6 40 1 22 7 29 2 23 7 30 1 24 8 31 1 25 9 22 1 26 9 26 1 27 9 41 1 28 9 42 1 29 10 11 1 30 10 25 am 31 10 28 2 32 11 13 1 33 11 43 1 34 11 44 1 35 12 13 ar 36 12 17 ar 37 12 45 1 38 13 14 ar 39 14 15 ar 40 14 46 1 41 15 16 ar 42 15 47 1 43 16 17 ar 44 16 48 1 45 17 49 1 46 18 19 ar 47 18 23 ar 48 18 50 1 49 19 20 ar 50 19 51 1 51 20 21 ar 52 20 52 1 53 21 22 ar 54 21 53 1 55 22 23 ar 56 23 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 30 58 1