RESIDUE   SMQ     90
CONECT      O4     2 C3J  HO4 
CONECT      C1A    3 C1B  C1S  C2A 
CONECT      O1A    2 C1B  HO1A
CONECT      C1B    3 C1A  O1A  C1C 
CONECT      O1B    2 C1D  HO1B
CONECT      C1C    3 C1B  C1D  C1Q 
CONECT      O1C    2 C1F  HO1C
CONECT      C1D    4 O1B  C1C  C1E  H1D 
CONECT      O1D    2 C1H  HO1D
CONECT      C1E    4 C1D  C1F  O1H  C1O 
CONECT      O1E    1 C1M 
CONECT      C1F    4 O1C  C1E  C1G  H1F 
CONECT      O1F    2 C1N  HO1F
CONECT      C1G    4 C1F  C1H  H1G  H1GA
CONECT      O1G    1 C1P 
CONECT      C1H    4 O1D  C1G  C1I  C1N 
CONECT      O1H    2 C1E  C1O 
CONECT      C1I    4 C1H  C1J  H1I  H1IA
CONECT      C1J    3 C1I  C1K  C1L 
CONECT      C1K    4 C1J  H1K  H1KA H1KB
CONECT      C1L    3 C1J  C1M  H1L 
CONECT      C1M    3 O1E  C1L  C1N 
CONECT      C1N    4 O1F  C1H  C1M  C1O 
CONECT      C1O    4 C1E  O1H  C1N  C1P 
CONECT      C1P    3 O1G  C1O  C1Q 
CONECT      C1Q    3 C1C  C1P  C1R 
CONECT      C1R    3 C1Q  C1S  H1R 
CONECT      C1S    3 C1A  C1R  H1S 
CONECT      C2A    4 C1A  O2A  C2B  H2A 
CONECT      O2A    2 C2A  C2E 
CONECT      C2B    4 C2A  C2C  H2B  H2BA
CONECT      O2B    2 C2D  C2G 
CONECT      C2C    4 C2B  C2D  O2D  H2C 
CONECT      O2C    1 C2G 
CONECT      C2D    4 O2B  C2C  C2E  H2D 
CONECT      O2D    2 C2C  C3A 
CONECT      C2E    4 O2A  C2D  C2F  H2E 
CONECT      C2F    4 C2E  H2F  H2FA H2FB
CONECT      C2G    3 O2B  O2C  C2H 
CONECT      C2H    4 C2G  H2H  H2HA H2HB
CONECT      C3A    3 O2D  O3A  C3B 
CONECT      O3A    1 C3A 
CONECT      C3B    3 C3A  C3C  H3B 
CONECT      O3B    1 C3J 
CONECT      C3C    3 C3B  C3D  H3C 
CONECT      C3D    3 C3C  C3E  H3D 
CONECT      C3E    3 C3D  C3F  H3E 
CONECT      C3F    3 C3E  C3G  H3F 
CONECT      C3G    3 C3F  C3H  H3G 
CONECT      C3H    3 C3G  C3I  H3H 
CONECT      C3I    3 C3H  C3J  H3I 
CONECT      C3J    3 O4   O3B  C3I 
CONECT      HO4    1 O4  
CONECT      HO1A   1 O1A 
CONECT      HO1B   1 O1B 
CONECT      HO1C   1 O1C 
CONECT      H1D    1 C1D 
CONECT      HO1D   1 O1D 
CONECT      H1F    1 C1F 
CONECT      HO1F   1 O1F 
CONECT      H1G    1 C1G 
CONECT      H1GA   1 C1G 
CONECT      H1I    1 C1I 
CONECT      H1IA   1 C1I 
CONECT      H1K    1 C1K 
CONECT      H1KA   1 C1K 
CONECT      H1KB   1 C1K 
CONECT      H1L    1 C1L 
CONECT      H1R    1 C1R 
CONECT      H1S    1 C1S 
CONECT      H2A    1 C2A 
CONECT      H2B    1 C2B 
CONECT      H2BA   1 C2B 
CONECT      H2C    1 C2C 
CONECT      H2D    1 C2D 
CONECT      H2E    1 C2E 
CONECT      H2F    1 C2F 
CONECT      H2FA   1 C2F 
CONECT      H2FB   1 C2F 
CONECT      H2H    1 C2H 
CONECT      H2HA   1 C2H 
CONECT      H2HB   1 C2H 
CONECT      H3B    1 C3B 
CONECT      H3C    1 C3C 
CONECT      H3D    1 C3D 
CONECT      H3E    1 C3E 
CONECT      H3F    1 C3F 
CONECT      H3G    1 C3G 
CONECT      H3H    1 C3H 
CONECT      H3I    1 C3I 
END   
HET    SMQ             90
HETNAM     SMQ SIMOCYCLINONE C4
FORMUL      SMQ    C37 H38 O15