@MOLECULE isofraxidin 26 27 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.9923 0.3989 -0.1143 O.2 1 UNL1 -0.3507 2 O -0.0348 2.4318 -0.2181 O.3 1 UNL1 -0.2427 3 O 3.3514 -0.7475 0.3878 O.3 1 UNL1 -0.3344 4 O 2.4866 1.8123 0.0920 O.3 1 UNL1 -0.3942 5 O -4.1010 -0.1145 -0.1885 O.2 1 UNL1 -0.4210 6 C -0.2789 -1.2836 0.1251 C.ar 1 UNL1 -0.1799 7 C -0.6896 0.0529 -0.0063 C.ar 1 UNL1 0.1978 8 C 0.2350 1.1173 -0.0241 C.ar 1 UNL1 0.0607 9 C 1.0886 -1.5834 0.2248 C.ar 1 UNL1 -0.1426 10 C 2.0035 -0.5504 0.1975 C.ar 1 UNL1 0.0483 11 C 1.5955 0.7980 0.0895 C.ar 1 UNL1 0.1879 12 C -1.2954 -2.3038 0.1498 C.ar 1 UNL1 0.0182 13 C -2.5957 -1.9651 0.0474 C.ar 1 UNL1 -0.3472 14 C -2.9987 -0.5788 -0.0894 C.ar 1 UNL1 0.5948 15 C -1.3326 2.8771 0.1709 C.3 1 UNL1 -0.2091 16 C 3.9798 -1.3860 -0.7222 C.3 1 UNL1 -0.1969 17 H 1.4228 -2.6137 0.3303 H 1 UNL1 0.1711 18 H -0.9756 -3.3434 0.2551 H 1 UNL1 0.1599 19 H -3.4068 -2.6918 0.0610 H 1 UNL1 0.1900 20 H 3.4121 1.4484 0.2112 H 1 UNL1 0.3332 21 H -2.0697 2.5934 -0.5903 H 1 UNL1 0.1516 22 H -1.1974 3.9667 0.1934 H 1 UNL1 0.1504 23 H -1.6221 2.5031 1.1559 H 1 UNL1 0.1402 24 H 5.0314 -1.4241 -0.4119 H 1 UNL1 0.1486 25 H 3.8608 -0.7910 -1.6327 H 1 UNL1 0.1348 26 H 3.5848 -2.3963 -0.8623 H 1 UNL1 0.1313 @BOND 1 25 16 1 2 26 16 1 3 16 24 1 4 16 3 1 5 21 15 1 6 2 8 1 7 2 15 1 8 5 14 2 9 1 14 ar 10 1 7 ar 11 14 13 ar 12 8 7 ar 13 8 11 ar 14 7 6 ar 15 13 19 1 16 13 12 ar 17 11 4 1 18 11 10 ar 19 4 20 1 20 6 12 ar 21 6 9 ar 22 12 18 1 23 15 22 1 24 15 23 1 25 10 9 ar 26 10 3 1 27 9 17 1