@MOLECULE 2-propenal, 3- (4-nitrophenyl)- 20 20 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.4726 1.3002 -0.0002 C.ar 1 UNL1 -0.0888 2 C -1.0801 -1.1031 -0.0003 C.ar 1 UNL1 -0.0858 3 C -0.1005 1.5174 -0.0002 C.ar 1 UNL1 -0.1685 4 C 0.2915 -0.8716 -0.0005 C.ar 1 UNL1 -0.1596 5 C -1.9520 -0.0126 -0.0002 C.ar 1 UNL1 -0.0743 6 C 0.7938 0.4356 -0.0003 C.ar 1 UNL1 0.0292 7 O -3.7870 -1.3979 0.0002 O.2 1 UNL1 -0.3914 8 O 5.4819 -0.7068 0.0005 O.2 1 UNL1 -0.4044 9 C 2.2291 0.7150 -0.0000 C.2 1 UNL1 -0.1085 10 C 3.1899 -0.2181 -0.0002 C.2 1 UNL1 -0.2641 11 C 4.6257 0.1444 0.0002 C.2 1 UNL1 0.3269 12 O -4.1283 0.7272 0.0006 O.2 1 UNL1 -0.3942 13 N -3.3900 -0.2444 0.0002 N.pl3 1 UNL1 0.6203 14 H -2.1726 2.1431 -0.0001 H 1 UNL1 0.1888 15 H -1.4732 -2.1259 -0.0001 H 1 UNL1 0.1898 16 H 0.2790 2.5399 -0.0001 H 1 UNL1 0.1649 17 H 0.9747 -1.7226 -0.0004 H 1 UNL1 0.1702 18 H 2.4904 1.7808 0.0005 H 1 UNL1 0.1565 19 H 2.9917 -1.2909 -0.0007 H 1 UNL1 0.1796 20 H 4.8928 1.2093 0.0004 H 1 UNL1 0.1135 @BOND 1 19 10 1 2 4 17 1 3 4 2 ar 4 4 6 ar 5 2 5 ar 6 2 15 1 7 6 3 ar 8 6 9 1 9 5 1 ar 10 5 13 1 11 1 3 ar 12 1 14 1 13 3 16 1 14 10 9 2 15 10 11 1 16 9 18 1 17 13 7 2 18 13 12 2 19 11 20 1 20 11 8 2