File: valenceLessThanDrawn.mrv.expected.sdf

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     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 1 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 11.463000 -8.175000 0.000000 0
M  V30 2 C 12.762000 -7.425000 0.000000 0
M  V30 3 C 14.061100 -8.175000 0.000000 0
M  V30 4 O 15.360100 -7.425000 0.000000 0
M  V30 5 S 15.360100 -5.925000 0.000000 0
M  V30 6 C 15.361900 -4.425100 0.000000 0
M  V30 7 C 14.059600 -3.681000 0.000000 0
M  V30 8 C 14.061400 -2.173900 0.000000 0
M  V30 9 C 15.362500 -1.425300 0.000000 0
M  V30 10 C 16.656400 -2.176300 0.000000 0
M  V30 11 C 16.654600 -3.677400 0.000000 0
M  V30 12 C 15.364300 0.075700 0.000000 0
M  V30 13 O 16.860400 -5.926800 0.000000 0
M  V30 14 O 13.859800 -5.923200 0.000000 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 4 5
M  V30 5 1 6 5
M  V30 6 2 7 6
M  V30 7 1 8 7
M  V30 8 2 9 8
M  V30 9 1 10 9
M  V30 10 2 11 10
M  V30 11 1 6 11
M  V30 12 1 9 12
M  V30 13 2 5 13
M  V30 14 2 5 14
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 0 ATOMS=(10 5 6 7 8 9 10 11 12 13 14) XBONDS=(1 4) LABEL=Ts
M  V30 END SGROUP
M  V30 END CTAB
M  END