@MOLECULE LIG 12 12 1 0 0 SMALL bcc @ATOM 1 C -1.2130 -0.6880 0.0000 ca 1 LIG -0.130000 2 C1 -1.2030 0.7060 0.0000 ca 1 LIG -0.130000 3 C2 -0.0100 -1.3950 0.0000 ca 1 LIG -0.130000 4 C3 0.0100 1.3950 -0.0000 ca 1 LIG -0.130000 5 C4 1.2030 -0.7060 0.0000 ca 1 LIG -0.130000 6 C5 1.2130 0.6880 0.0000 ca 1 LIG -0.130000 7 H -2.1580 -1.2240 0.0000 ha 1 LIG 0.130000 8 H1 -2.1390 1.2560 0.0000 ha 1 LIG 0.130000 9 H2 -0.0180 -2.4810 -0.0000 ha 1 LIG 0.130000 10 H3 0.0180 2.4810 0.0000 ha 1 LIG 0.130000 11 H4 2.1390 -1.2560 0.0000 ha 1 LIG 0.130000 12 H5 2.1580 1.2240 0.0000 ha 1 LIG 0.130000 @BOND 1 1 2 ar 2 1 3 ar 3 1 7 1 4 2 4 ar 5 2 8 1 6 3 5 ar 7 3 9 1 8 4 6 ar 9 4 10 1 10 5 6 ar 11 5 11 1 12 6 12 1 @SUBSTRUCTURE 1 LIG 1 TEMP 0 **** **** 0 ROOT