@MOLECULE juglone 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.6489 -0.9328 0.0002 O.3 1 UNL11111111 -0.4026 2 O -0.7253 -2.6047 -0.0007 O.2 1 UNL11111111 -0.3763 3 O 2.8043 1.3857 -0.0005 O.2 1 UNL11111111 -0.4013 4 C -0.4078 -0.2578 0.0000 C.ar 1 UNL11111111 -0.2357 5 C 0.5254 0.7903 -0.0000 C.ar 1 UNL11111111 -0.0458 6 C -1.7660 0.0850 0.0001 C.ar 1 UNL11111111 0.3253 7 C 0.0333 -1.6657 -0.0001 C.2 1 UNL11111111 0.4458 8 C 0.1184 2.1170 -0.0000 C.ar 1 UNL11111111 -0.1799 9 C 1.9862 0.4963 -0.0000 C.2 1 UNL11111111 0.4351 10 C -2.1953 1.4251 0.0001 C.ar 1 UNL11111111 -0.3004 11 C -1.2466 2.4330 0.0001 C.ar 1 UNL11111111 -0.0507 12 C 1.5043 -1.9146 0.0005 C.2 1 UNL11111111 -0.1859 13 C 2.3984 -0.9254 0.0005 C.2 1 UNL11111111 -0.2192 14 H 0.8656 2.9148 -0.0002 H 1 UNL11111111 0.1828 15 H -3.2559 1.6591 0.0001 H 1 UNL11111111 0.1663 16 H -1.5569 3.4793 0.0000 H 1 UNL11111111 0.1577 17 H 1.7838 -2.9710 0.0009 H 1 UNL11111111 0.1816 18 H 3.4774 -1.0942 0.0009 H 1 UNL11111111 0.1829 19 H -3.5901 -0.6155 0.0002 H 1 UNL11111111 0.3203 @BOND 1 2 7 2 2 3 9 2 3 14 8 1 4 7 4 1 5 7 12 1 6 5 4 ar 7 5 8 ar 8 5 9 1 9 16 11 1 10 4 6 ar 11 8 11 ar 12 9 13 1 13 6 10 ar 14 6 1 1 15 11 10 ar 16 15 10 1 17 1 19 1 18 12 13 2 19 12 17 1 20 13 18 1