@MOLECULE bergaptol 21 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.7899 -1.6729 -0.0105 O.2 1 UNL1 -0.1923 2 O 1.9339 -1.2035 0.0141 O.2 1 UNL1 -0.3558 3 O -1.0500 2.6009 0.0475 O.3 1 UNL1 -0.4307 4 O 4.1073 -1.0727 0.0248 O.2 1 UNL1 -0.4009 5 C -1.8540 0.4193 0.0013 C.ar 1 UNL1 -0.2584 6 C 0.5457 0.7725 -0.0011 C.ar 1 UNL1 -0.3809 7 C -1.6065 -0.9837 0.0028 C.ar 1 UNL1 0.2815 8 C -0.7682 1.2869 0.0177 C.ar 1 UNL1 0.4009 9 C 0.7148 -0.6380 0.0090 C.ar 1 UNL1 0.3867 10 C -0.3446 -1.5510 0.0148 C.ar 1 UNL1 -0.3808 11 C -3.2930 0.5614 -0.0131 C.ar 1 UNL1 -0.1703 12 C 1.7218 1.5893 -0.0453 C.ar 1 UNL1 0.0378 13 C -3.8019 -0.6984 -0.0247 C.ar 1 UNL1 -0.0107 14 C 2.9436 1.0209 -0.0517 C.ar 1 UNL1 -0.3591 15 C 3.1042 -0.4188 -0.0028 C.ar 1 UNL1 0.5996 16 H -0.1730 -2.6226 0.0283 H 1 UNL1 0.2093 17 H -3.7992 1.5065 -0.0216 H 1 UNL1 0.1812 18 H 1.6080 2.6777 -0.0829 H 1 UNL1 0.1430 19 H -4.7715 -1.1377 -0.0357 H 1 UNL1 0.1765 20 H 3.8703 1.5921 -0.0936 H 1 UNL1 0.1926 21 H -0.2410 3.1727 0.1118 H 1 UNL1 0.3309 @BOND 1 20 14 1 2 18 12 1 3 14 12 ar 4 14 15 ar 5 12 6 ar 6 19 13 1 7 13 11 ar 8 13 1 ar 9 17 11 1 10 11 5 ar 11 1 7 ar 12 15 2 ar 13 15 4 2 14 6 9 ar 15 6 8 ar 16 5 7 ar 17 5 8 ar 18 7 10 ar 19 9 2 ar 20 9 10 ar 21 10 16 1 22 8 3 1 23 3 21 1