File: sgroups_and_remove_atoms_6.mol

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file content (48 lines) | stat: -rw-r--r-- 1,506 bytes parent folder | download | duplicates (4)
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non-overlapping, hierarchical parent relationship
  ACCLDraw05192005492D

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 3 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.0817 -9.7111 0 0 
M  V30 2 C 7.4153 -8.9411 0 0 
M  V30 3 C 8.749 -9.7111 0 0 
M  V30 4 C 10.0827 -8.9411 0 0 
M  V30 5 C 11.4164 -9.7111 0 0 CFG=3 
M  V30 6 C 12.7501 -8.9411 0 0 
M  V30 7 N 14.0837 -9.7111 0 0 CFG=3 
M  V30 8 O 8.749 -11.2511 0 0 
M  V30 9 C 15.4174 -8.9411 0 0 
M  V30 10 O 16.7511 -9.7111 0 0 
M  V30 11 O 11.4164 -11.2511 0 0 
M  V30 12 C 18.0848 -8.9411 0 0 
M  V30 13 C 19.4184 -9.7111 0 0 
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2 
M  V30 2 1 2 3 
M  V30 3 1 3 4 
M  V30 4 1 5 6 
M  V30 5 2 3 8 
M  V30 6 1 7 9 
M  V30 7 1 9 10 
M  V30 8 1 5 11 
M  V30 9 1 4 5 
M  V30 10 1 12 13 
M  V30 11 1 10 12 
M  V30 12 1 6 7 
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SRU 1 ATOMS=(3 4 3 8) XBONDS=(2 2 9) BRKXYZ=(9 8.09 -10.1 0 8.09 -
M  V30 -8.56 0 0 0 0) BRKXYZ=(9 10.53 -8.44 0 10.53 -9.98 0 0 0 0) -
M  V30 CONNECT=HT LABEL=n 
M  V30 2 SRU 2 ATOMS=(3 6 5 11) XBONDS=(2 9 12) PARENT=1 BRKXYZ=(9 10.98 -
M  V30 -10.49 0 10.98 -8.44 0 0 0 0) BRKXYZ=(9 13.42 -8.31 0 13.42 -
M  V30 -10.36 0 0 0 0) CONNECT=HT LABEL=n 
M  V30 3 SRU 3 ATOMS=(2 10 9) XBONDS=(2 6 11) PARENT=2 BRKXYZ=(9 14.75 -10.1 -
M  V30 0 14.75 -8.56 0 0 0 0) BRKXYZ=(9 17.42 -8.56 0 17.42 -10.1 0 0 0 0) -
M  V30 CONNECT=HT LABEL=n 
M  V30 END SGROUP
M  V30 END CTAB
M  END