@MOLECULE (2r,4s)-5,5-dimethyl-2-{(1r)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0924 1.1546 0.1408 C.ar 1 UNL111111111 -0.2392 2 C 6.3694 1.3639 0.6421 C.ar 1 UNL111111111 -0.0793 3 C 7.0928 0.3058 1.2009 C.ar 1 UNL111111111 -0.2205 4 C 6.5348 -0.9674 1.2598 C.ar 1 UNL111111111 -0.0769 5 C 5.2521 -1.2067 0.7632 C.ar 1 UNL111111111 -0.2907 6 C 4.5510 -0.1382 0.2108 C.ar 1 UNL111111111 0.2570 7 O 3.2868 -0.1991 -0.2978 O.3 1 UNL111111111 -0.3496 8 C 2.7036 -1.4880 -0.4429 C.3 1 UNL111111111 -0.1264 9 C 1.3523 -1.2402 -1.1056 C.2 1 UNL111111111 0.5711 10 O 0.8546 -2.0524 -1.8564 O.2 1 UNL111111111 -0.5200 11 N 0.7003 -0.0820 -0.7457 N.am 1 UNL111111111 -0.5647 12 CA -0.5662 0.2563 -1.3839 C.3 1 UNL111111111 -0.0665 13 C -0.6202 1.7592 -1.6816 C.2 1 UNL111111111 0.3143 14 O 0.3042 2.4826 -1.4233 O.2 1 UNL111111111 -0.3904 15 C -1.7350 -0.1735 -0.4728 C.3 1 UNL111111111 0.0152 16 N -3.0007 -0.2782 -1.1966 N.3 1 UNL111111111 -0.5310 17 S -1.9959 1.0685 0.9122 S.3 1 UNL111111111 -0.1457 18 C -3.8577 1.0036 0.7787 C.3 1 UNL111111111 0.0518 19 C -4.4646 0.6926 2.1341 C.3 1 UNL111111111 -0.4768 20 C -4.3733 2.3377 0.2557 C.3 1 UNL111111111 -0.4660 21 CA -4.1320 -0.1184 -0.2700 C.3 1 UNL111111111 -0.0512 22 C -4.3250 -1.4666 0.4136 C.2 1 UNL111111111 0.6362 23 OXT -3.5269 -2.1934 0.9328 O.2 1 UNL111111111 -0.4700 24 O -5.6473 -1.7839 0.3743 O.3 1 UNL111111111 -0.5757 25 H 4.5133 1.9623 -0.3011 H 1 UNL111111111 0.1758 26 H 6.8127 2.3588 0.5982 H 1 UNL111111111 0.1512 27 H 8.0927 0.4807 1.5890 H 1 UNL111111111 0.1541 28 H 7.1013 -1.7889 1.6974 H 1 UNL111111111 0.1467 29 H 4.8298 -2.2033 0.8177 H 1 UNL111111111 0.1628 30 H 3.3360 -2.1245 -1.0923 H 1 UNL111111111 0.1668 31 H 2.5694 -1.9655 0.5465 H 1 UNL111111111 0.1610 32 H 1.1694 0.6570 -0.2274 H 1 UNL111111111 0.3467 33 HA -0.6567 -0.3156 -2.3622 H 1 UNL111111111 0.2058 34 H -1.5309 2.1318 -2.1608 H 1 UNL111111111 0.1130 35 H -1.5112 -1.1747 -0.0030 H 1 UNL111111111 0.2111 36 H -3.0762 0.3457 -1.9973 H 1 UNL111111111 0.2721 37 H -4.3531 1.5294 2.8388 H 1 UNL111111111 0.1673 38 H -5.5429 0.4904 2.0530 H 1 UNL111111111 0.1628 39 H -4.0088 -0.1824 2.6241 H 1 UNL111111111 0.1759 40 H -3.9951 2.5862 -0.7427 H 1 UNL111111111 0.1506 41 H -5.4711 2.3450 0.1997 H 1 UNL111111111 0.1568 42 H -4.0950 3.1737 0.9153 H 1 UNL111111111 0.1691 43 HA -5.0623 0.1203 -0.8571 H 1 UNL111111111 0.1864 44 H -5.8592 -2.6646 0.7678 H 1 UNL111111111 0.3590 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 28 1 9 5 4 ar 10 5 29 1 11 6 5 ar 12 7 6 1 13 8 7 1 14 8 30 1 15 8 31 1 16 9 8 1 17 9 10 2 18 11 9 am 19 11 32 1 20 12 11 1 21 12 15 1 22 12 33 1 23 13 14 2 24 13 12 1 25 13 34 1 26 15 16 1 27 15 17 1 28 15 35 1 29 16 21 1 30 16 36 1 31 17 18 1 32 18 19 1 33 18 20 1 34 19 37 1 35 19 38 1 36 19 39 1 37 20 40 1 38 20 41 1 39 20 42 1 40 21 22 1 41 21 18 1 42 21 43 1 43 22 24 1 44 23 22 2 45 24 44 1