@MOLECULE (2e)-4-ethoxy-4-oxo-2-butenoate 17 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.9226 -0.3805 -0.0009 O.3 1 UNL1 -0.4098 2 O -1.0674 1.6995 0.0009 O.2 1 UNL1 -0.4867 3 O 3.8438 0.5705 -0.0005 O.co2 1 UNL1 -0.0859 4 O 2.9543 -1.4718 -0.0007 O.co2 1 UNL1 -0.4273 5 C -3.2500 0.1790 -0.0036 C.3 1 UNL1 0.0073 6 C -4.1569 -1.0386 0.0023 C.3 1 UNL1 -0.4629 7 C -0.9040 0.5050 0.0003 C.2 1 UNL1 0.5764 8 C 0.3889 -0.2172 0.0008 C.2 1 UNL1 -0.1497 9 C 1.5326 0.4707 0.0014 C.2 1 UNL1 -0.1894 10 C 2.8265 -0.2688 0.0001 C.2 1 UNL1 0.4733 11 H -3.3646 0.8102 0.8953 H 1 UNL1 0.1364 12 H -3.3634 0.8019 -0.9083 H 1 UNL1 0.1363 13 H -5.2131 -0.7444 0.0096 H 1 UNL1 0.1573 14 H -3.9887 -1.6702 -0.8807 H 1 UNL1 0.1625 15 H -3.9766 -1.6693 0.8837 H 1 UNL1 0.1627 16 H 0.3380 -1.3133 0.0004 H 1 UNL1 0.2036 17 H 1.5771 1.5636 0.0024 H 1 UNL1 0.1960 @BOND 1 12 5 1 2 14 6 1 3 5 1 1 4 5 6 1 5 5 11 1 6 1 7 1 7 4 10 ar 8 3 10 ar 9 10 9 1 10 7 8 1 11 7 2 2 12 16 8 1 13 8 9 2 14 9 17 1 15 6 13 1 16 6 15 1