@MOLECULE 4-nitrophenyl hexanoate 17 18 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.5899 -2.7378 -0.0068 O.3 1 UNL1 -0.3126 2 O 2.8363 -2.5430 0.0177 O.2 1 UNL1 -0.2696 3 O -4.5254 1.0769 0.0494 O.2 1 UNL1 -0.3757 4 O -2.9210 2.5180 -0.0344 O.2 1 UNL1 -0.3836 5 N -3.3465 1.3775 0.0052 N.pl3 1 UNL1 0.6707 6 C 3.1457 1.4486 0.0030 C.1 1 UNL1 0.4462 7 C 2.2987 0.4880 0.0029 C.3 1 UNL1 -0.3235 8 C 3.9923 2.4055 0.0023 C.1 1 UNL1 -0.7014 9 C 1.4264 -0.4830 0.0009 C.3 1 UNL1 0.1312 10 C 4.8461 3.3775 0.0012 C.3 1 UNL1 0.4870 11 C 1.8233 -1.9410 0.0051 C.2 1 UNL1 0.5235 12 C -0.4304 -1.8801 -0.0115 C.ar 1 UNL1 0.3675 13 C -0.0162 -0.4795 -0.0074 C.ar 1 UNL1 -0.2961 14 C -1.7874 -2.0154 -0.0161 C.ar 1 UNL1 -0.1727 15 C -2.3869 0.3079 -0.0049 C.ar 1 UNL1 -0.2165 16 C -1.0039 0.4599 -0.0047 C.ar 1 UNL1 0.2585 17 C -2.6500 -1.0488 -0.0115 C.ar 1 UNL1 0.1672 @BOND 1 4 5 2 2 14 17 ar 3 14 12 ar 4 17 15 ar 5 12 13 ar 6 12 1 1 7 13 16 ar 8 13 9 1 9 1 11 1 10 15 16 ar 11 15 5 1 12 9 7 1 13 9 11 1 14 10 8 1 15 8 6 3 16 7 6 1 17 11 2 2 18 5 3 2