@MOLECULE coumesterol 28 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.0222 3.1786 -0.0026 O.2 1 UNL1 -0.3866 2 O -5.6547 -0.7381 0.0067 O.3 1 UNL1 -0.4556 3 O 5.6034 -1.2153 0.0026 O.3 1 UNL1 -0.4629 4 C -3.6104 -1.8442 -0.0008 C.ar 1 UNL1 -0.3119 5 C 4.2831 0.6981 0.0048 C.ar 1 UNL1 -0.2601 6 C -2.2327 -1.8197 -0.0030 C.ar 1 UNL1 0.0308 7 C 3.0523 1.3414 0.0034 C.ar 1 UNL1 -0.0431 8 C -3.6773 0.6203 0.0005 C.ar 1 UNL1 -0.4261 9 C 3.2165 -1.5344 -0.0024 C.ar 1 UNL1 -0.3565 10 O -1.6995 1.8309 -0.0015 O.2 1 UNL1 -0.3893 11 O 0.7581 -1.4631 -0.0028 O.2 1 UNL1 -0.1917 12 C -4.3116 -0.6167 0.0022 C.ar 1 UNL1 0.3889 13 C 4.3463 -0.7089 0.0013 C.ar 1 UNL1 0.3166 14 C -0.2813 2.0233 -0.0017 C.ar 1 UNL1 0.6307 15 C -2.2760 0.6204 -0.0012 C.ar 1 UNL1 0.3961 16 C 2.0156 -0.8516 -0.0017 C.ar 1 UNL1 0.1869 17 C -1.5455 -0.5925 -0.0023 C.ar 1 UNL1 -0.3003 18 C 1.8980 0.5630 0.0001 C.ar 1 UNL1 -0.0786 19 C -0.1405 -0.4226 -0.0020 C.ar 1 UNL1 0.2965 20 C 0.4795 0.8171 -0.0010 C.ar 1 UNL1 -0.3361 21 H -6.1201 0.1378 0.0074 H 1 UNL1 0.3375 22 H 5.6135 -2.2038 -0.0008 H 1 UNL1 0.3303 23 H -4.1714 -2.7754 -0.0015 H 1 UNL1 0.1852 24 H 5.2131 1.2644 0.0088 H 1 UNL1 0.1825 25 H -1.6560 -2.7484 -0.0048 H 1 UNL1 0.1649 26 H 2.9818 2.4307 0.0050 H 1 UNL1 0.1772 27 H -4.2203 1.5596 0.0005 H 1 UNL1 0.1944 28 H 3.2735 -2.6135 -0.0055 H 1 UNL1 0.1803 @BOND 1 28 9 1 2 25 6 1 3 6 17 ar 4 6 4 ar 5 11 19 ar 6 11 16 ar 7 1 14 2 8 9 16 ar 9 9 13 ar 10 17 19 ar 11 17 15 ar 12 19 20 ar 13 16 18 ar 14 14 10 ar 15 14 20 ar 16 23 4 1 17 10 15 ar 18 15 8 ar 19 20 18 ar 20 4 12 ar 21 22 3 1 22 18 7 ar 23 27 8 1 24 8 12 ar 25 13 3 1 26 13 5 ar 27 12 2 1 28 7 5 ar 29 7 26 1 30 5 24 1 31 2 21 1