File: Sgroup_MUL_ParentInMiddle.sdf.expected.sdf

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file content (49 lines) | stat: -rw-r--r-- 1,320 bytes parent folder | download | duplicates (4)
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     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.153500 2.933000 0.000000 0
M  V30 2 O -1.153500 3.758000 0.000000 0
M  V30 3 C -0.439000 1.695500 0.000000 0
M  V30 4 N 1.642400 3.078100 0.000000 0
M  V30 5 H 3.669500 3.078100 0.000000 0
M  V30 6 N -3.669500 2.845900 0.000000 0
M  V30 7 C -0.439000 2.520500 0.000000 0
M  V30 8 C -1.153500 2.933000 0.000000 0
M  V30 9 O -1.153500 3.758000 0.000000 0
M  V30 10 C -0.439000 2.520500 0.000000 0
M  V30 11 N 1.642400 3.078100 0.000000 0
M  V30 12 C -0.439000 1.695500 0.000000 0
M  V30 13 C -1.153500 2.933000 0.000000 0
M  V30 14 O -1.153500 3.758000 0.000000 0
M  V30 15 C -0.439000 2.520500 0.000000 0
M  V30 16 N 1.642400 3.078100 0.000000 0
M  V30 17 C -0.439000 1.695500 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 5 11
M  V30 3 1 6 13
M  V30 4 1 1 7
M  V30 5 1 7 3
M  V30 6 1 7 4
M  V30 7 1 8 10
M  V30 8 2 8 9
M  V30 9 1 10 12
M  V30 10 1 10 11
M  V30 11 1 13 15
M  V30 12 2 13 14
M  V30 13 1 15 17
M  V30 14 1 15 16
M  V30 15 1 16 1
M  V30 16 1 4 8
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 MUL 0 ATOMS=(15 1 2 3 4 7 8 9 10 11 12 13 14 15 16 17) -
M  V30 CBONDS=(2 15 14) PATOMS=(5 1 2 3 4 7) MULT=3
M  V30 END SGROUP
M  V30 END CTAB
M  END