@MOLECULE (2z)-4-[(3-carbamoylphenyl)amino]-4-oxo-2-butenoic acid 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0669 0.5605 -1.5861 O.2 1 UNL1111111111 -0.5729 2 C 3.6877 -0.2266 -0.9141 C.2 1 UNL1111111111 0.5557 3 O 4.3005 -1.2953 -1.4699 O.3 1 UNL1111111111 -0.5579 4 C 3.9417 -0.1770 0.5360 C.2 1 UNL1111111111 0.0934 5 C 2.9957 -0.0838 1.4688 C.2 1 UNL1111111111 -0.6139 6 C 1.5141 -0.1114 1.2751 C.2 1 UNL1111111111 0.8105 7 O 0.8112 -0.8290 1.9514 O.2 1 UNL1111111111 -0.4920 8 N 0.9926 0.7860 0.3590 N.am 1 UNL1111111111 -0.9823 9 C -0.4091 0.9306 0.1738 C.ar 1 UNL1111111111 0.1396 10 C -1.2631 -0.1787 0.1280 C.ar 1 UNL1111111111 -0.0737 11 C -0.9168 2.2297 0.0268 C.ar 1 UNL1111111111 -0.1052 12 C -2.2878 2.4152 -0.1174 C.ar 1 UNL1111111111 -0.2400 13 C -3.1469 1.3193 -0.1649 C.ar 1 UNL1111111111 0.0810 14 C -2.6240 0.0295 -0.0800 C.ar 1 UNL1111111111 -0.3887 15 C -3.5050 -1.1639 -0.2190 C.2 1 UNL1111111111 0.5203 16 O -3.4695 -2.1327 0.5073 O.2 1 UNL1111111111 -0.4246 17 N -4.3969 -1.1353 -1.2795 N.am 1 UNL1111111111 -0.7849 18 H 4.1476 -1.3783 -2.4478 H 1 UNL1111111111 0.3884 19 H 5.0072 -0.2265 0.7953 H 1 UNL1111111111 0.1594 20 H 3.2564 -0.0316 2.5368 H 1 UNL1111111111 0.2830 21 H 1.6049 1.2969 -0.2735 H 1 UNL1111111111 0.7116 22 H -0.8728 -1.1921 0.2660 H 1 UNL1111111111 0.2971 23 H -0.2456 3.0858 0.0459 H 1 UNL1111111111 0.1368 24 H -2.6914 3.4243 -0.1926 H 1 UNL1111111111 0.1779 25 H -4.2198 1.4747 -0.2628 H 1 UNL1111111111 0.0933 26 H -4.4396 -0.3838 -1.9285 H 1 UNL1111111111 0.3962 27 H -4.9963 -1.9177 -1.4462 H 1 UNL1111111111 0.3920 @BOND 1 1 2 2 2 2 3 1 3 3 18 1 4 4 2 1 5 4 19 1 6 5 4 2 7 5 20 1 8 6 8 am 9 6 5 1 10 7 6 2 11 8 21 1 12 9 8 1 13 9 11 ar 14 10 9 ar 15 10 22 1 16 11 23 1 17 12 11 ar 18 12 24 1 19 13 12 ar 20 13 25 1 21 14 10 ar 22 14 13 ar 23 15 14 1 24 16 15 2 25 17 15 am 26 17 26 1 27 17 27 1