@MOLECULE m-nitrocinnamic acid 21 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.9376 -0.5107 -0.0020 C.ar 1 UNL1 -0.0739 2 C -0.0288 1.7036 -0.0037 C.ar 1 UNL1 -0.0776 3 C 1.2446 2.2703 -0.0011 C.ar 1 UNL1 -0.1732 4 C 2.3746 1.4587 0.0002 C.ar 1 UNL1 -0.0719 5 C -0.1951 0.3126 -0.0036 C.ar 1 UNL1 -0.0567 6 C 2.2051 0.0712 -0.0005 C.ar 1 UNL1 -0.0875 7 O 3.2106 -1.9956 0.0010 O.2 1 UNL1 -0.3907 8 O -4.1122 -1.5931 -0.0021 O.2 1 UNL1 -0.4986 9 O -4.9992 0.4530 0.0030 O.3 1 UNL1 -0.5532 10 C -3.9406 -0.4003 0.0020 C.2 1 UNL1 0.6407 11 H -5.8746 -0.0091 -0.0002 H 1 UNL1 0.3568 12 C -1.5118 -0.3172 -0.0060 C.2 1 UNL1 -0.0432 13 C -2.6774 0.3461 0.0068 C.2 1 UNL1 -0.2753 14 O 4.4805 -0.2572 0.0034 O.2 1 UNL1 -0.3919 15 N 3.3822 -0.7880 0.0013 N.pl3 1 UNL1 0.6202 16 H 0.8359 -1.6030 -0.0017 H 1 UNL1 0.1921 17 H -0.9033 2.3580 -0.0064 H 1 UNL1 0.1623 18 H -1.5100 -1.4204 -0.0193 H 1 UNL1 0.1811 19 H 1.3568 3.3552 0.0000 H 1 UNL1 0.1670 20 H -2.7707 1.4318 0.0208 H 1 UNL1 0.1849 21 H 3.3798 1.8941 0.0018 H 1 UNL1 0.1884 @BOND 1 18 12 1 2 17 2 1 3 12 5 1 4 12 13 2 5 2 5 ar 6 2 3 ar 7 5 1 ar 8 8 10 2 9 1 16 1 10 1 6 ar 11 3 19 1 12 3 4 ar 13 6 4 ar 14 6 15 1 15 11 9 1 16 4 21 1 17 7 15 2 18 15 14 2 19 10 9 1 20 10 13 1 21 13 20 1