File: EmbeddedSgroupDAT_SUP.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 10 10 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C 15.225000 -9.862500 0.000000 0
M  V30 2 C 16.442041 -10.746733 0.000000 0
M  V30 3 C 14.007959 -10.746733 0.000000 0
M  V30 4 C 15.977165 -12.177408 0.000000 0
M  V30 5 C 14.472835 -12.177408 0.000000 0
M  V30 6 Cl 13.000000 -10.700000 0.000000 0
M  V30 7 C 15.225000 -8.397244 0.000000 0
M  V30 8 C 16.527900 -9.149444 0.000000 0
M  V30 9 C 13.922200 -9.149444 0.000000 0
M  V30 10 C 15.225000 -6.892944 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 5
M  V30 6 1 1 7
M  V30 7 1 3 6
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 7 10
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 DAT 0 ATOMS=(9 1 2 3 4 5 7 8 9 10) FIELDNAME=TestFrag -
M  V30 FIELDDISP="   -0.6668    1.5400    DRU   ALL  0       0" QUERYTYPE=mQ -
M  V30 QUERYOP=<> FIELDDATA="qqwwq"
M  V30 2 SUP 0 ATOMS=(4 7 8 9 10) XBONDS=(1 6) LABEL=tBu
M  V30 END SGROUP
M  V30 END CTAB
M  END