@MOLECULE 2,2-diethyl-4-({3-[(e)-2-(4-isopropyl-1,3-thiazol-2-yl)vinyl]phenyl}amino)-4-oxobutanoic acid 56 57 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.5562 -1.4448 0.9395 S.2 1 UNL1111111111 0.1609 2 O 7.9064 1.4450 0.2405 O.3 1 UNL1111111111 -0.5524 3 O 6.1389 2.7100 0.7085 O.2 1 UNL1111111111 -0.5340 4 O 3.7451 -1.5833 -0.2877 O.2 1 UNL1111111111 -0.5090 5 N 2.0357 -0.1091 0.0363 N.am 1 UNL1111111111 -0.5868 6 N -5.4047 0.6593 -0.0389 N.ar 1 UNL1111111111 -0.3980 7 C 5.7934 0.3625 0.0810 C.3 1 UNL1111111111 0.0274 8 C 6.3261 -0.7676 0.9846 C.3 1 UNL1111111111 -0.2722 9 C 6.0429 -0.0038 -1.3972 C.3 1 UNL1111111111 -0.2742 10 C 4.3119 0.6755 0.3583 C.3 1 UNL1111111111 -0.3824 11 C 6.5706 1.6335 0.3841 C.2 1 UNL1111111111 0.6254 12 C 6.2175 -0.4596 2.4759 C.3 1 UNL1111111111 -0.4398 13 C 5.5512 1.0568 -2.3787 C.3 1 UNL1111111111 -0.4413 14 C 3.3886 -0.4657 -0.0006 C.2 1 UNL1111111111 0.6111 15 C 0.9507 -0.9632 -0.2640 C.ar 1 UNL1111111111 0.2302 16 C -0.3351 -0.3983 -0.1895 C.ar 1 UNL1111111111 -0.2652 17 C 1.1047 -2.3083 -0.6249 C.ar 1 UNL1111111111 -0.2238 18 C -7.2291 2.3578 -0.1941 C.3 1 UNL1111111111 -0.0632 19 C -1.4536 -1.1854 -0.4609 C.ar 1 UNL1111111111 0.0326 20 C -6.7503 0.9826 0.1614 C.ar 1 UNL1111111111 0.1501 21 C -0.0221 -3.0747 -0.9060 C.ar 1 UNL1111111111 -0.0979 22 C -1.2991 -2.5263 -0.8244 C.ar 1 UNL1111111111 -0.2006 23 C -6.4780 3.3990 0.6451 C.3 1 UNL1111111111 -0.4420 24 C -7.0154 2.6078 -1.6922 C.3 1 UNL1111111111 -0.4418 25 C -2.7821 -0.5824 -0.3635 C.2 1 UNL1111111111 -0.0775 26 C -5.1221 -0.5762 0.3146 C.ar 1 UNL1111111111 0.1041 27 C -7.5184 -0.0282 0.6805 C.ar 1 UNL1111111111 -0.3958 28 C -3.8222 -1.1999 0.2232 C.2 1 UNL1111111111 -0.1954 29 H 7.3856 -0.9726 0.7248 H 1 UNL1111111111 0.1553 30 H 5.7759 -1.7064 0.7541 H 1 UNL1111111111 0.1760 31 H 5.5517 -0.9766 -1.6185 H 1 UNL1111111111 0.1743 32 H 7.1279 -0.1806 -1.5500 H 1 UNL1111111111 0.1555 33 H 4.0262 1.6006 -0.1934 H 1 UNL1111111111 0.1863 34 H 4.1834 0.9349 1.4341 H 1 UNL1111111111 0.1871 35 H 5.1756 -0.4167 2.8125 H 1 UNL1111111111 0.1444 36 H 6.7105 -1.2406 3.0690 H 1 UNL1111111111 0.1494 37 H 6.6966 0.4916 2.7359 H 1 UNL1111111111 0.1459 38 H 5.9319 2.0553 -2.1343 H 1 UNL1111111111 0.1473 39 H 4.4571 1.1124 -2.4073 H 1 UNL1111111111 0.1455 40 H 5.8845 0.8259 -3.3987 H 1 UNL1111111111 0.1497 41 H 1.7913 0.8446 0.2908 H 1 UNL1111111111 0.3146 42 H 8.4396 2.2575 0.4239 H 1 UNL1111111111 0.3521 43 H -0.4668 0.6455 0.0866 H 1 UNL1111111111 0.1630 44 H -8.3242 2.4344 0.0316 H 1 UNL1111111111 0.1412 45 H 2.0936 -2.7659 -0.6906 H 1 UNL1111111111 0.1975 46 H 0.1013 -4.1195 -1.1926 H 1 UNL1111111111 0.1523 47 H -2.1715 -3.1350 -1.0507 H 1 UNL1111111111 0.1609 48 H -5.3964 3.3474 0.4571 H 1 UNL1111111111 0.1638 49 H -6.6292 3.2331 1.7170 H 1 UNL1111111111 0.1447 50 H -6.8103 4.4145 0.4080 H 1 UNL1111111111 0.1463 51 H -7.5526 1.8727 -2.3009 H 1 UNL1111111111 0.1448 52 H -7.3603 3.6055 -1.9812 H 1 UNL1111111111 0.1462 53 H -5.9508 2.5320 -1.9544 H 1 UNL1111111111 0.1641 54 H -2.8858 0.4235 -0.7904 H 1 UNL1111111111 0.1799 55 H -8.5662 0.0078 0.9095 H 1 UNL1111111111 0.1901 56 H -3.7172 -2.1960 0.6617 H 1 UNL1111111111 0.1731 @BOND 1 1 26 ar 2 1 27 ar 3 2 11 1 4 2 42 1 5 3 11 2 6 4 14 2 7 5 14 am 8 5 15 1 9 5 41 1 10 6 20 ar 11 6 26 ar 12 7 8 1 13 7 9 1 14 7 10 1 15 7 11 1 16 8 12 1 17 8 29 1 18 8 30 1 19 9 13 1 20 9 31 1 21 9 32 1 22 10 14 1 23 10 33 1 24 10 34 1 25 12 35 1 26 12 36 1 27 12 37 1 28 13 38 1 29 13 39 1 30 13 40 1 31 15 16 ar 32 15 17 ar 33 16 19 ar 34 16 43 1 35 17 21 ar 36 17 45 1 37 18 20 1 38 18 23 1 39 18 24 1 40 18 44 1 41 19 22 ar 42 19 25 1 43 20 27 ar 44 21 22 ar 45 21 46 1 46 22 47 1 47 23 48 1 48 23 49 1 49 23 50 1 50 24 51 1 51 24 52 1 52 24 53 1 53 25 28 2 54 25 54 1 55 26 28 1 56 27 55 1 57 28 56 1