File: copolymer_sgroup.mrv.expected.sdf

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file content (53 lines) | stat: -rw-r--r-- 1,425 bytes parent folder | download | duplicates (2)
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     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.990800 0.263700 0.000000 0
M  V30 2 C -6.322100 -0.501800 0.000000 0
M  V30 3 C -3.653000 -0.495200 0.000000 0
M  V30 4 C -5.003700 1.813600 0.000000 0
M  V30 5 C -6.322100 -2.051700 0.000000 0
M  V30 6 C -3.646600 -2.051700 0.000000 0
M  V30 7 C -3.517900 2.218800 0.000000 0
M  V30 8 C -4.990800 -2.823500 0.000000 0
M  V30 9 C 2.945700 0.893900 0.000000 0
M  V30 10 C 1.640100 0.122100 0.000000 0
M  V30 11 C 4.283400 0.128500 0.000000 0
M  V30 12 C 2.932800 2.418100 0.000000 0
M  V30 13 C 1.633700 -1.414900 0.000000 0
M  V30 14 C 4.283400 -1.414900 0.000000 0
M  V30 15 C 4.418600 2.823400 0.000000 0
M  V30 16 C 2.997200 -2.238200 0.000000 0
M  V30 17 C 5.499000 -0.321600 0.000000 0
M  V30 18 C 6.322100 0.495100 0.000000 0
M  V30 19 R 3.575900 -0.321600 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 8
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 16
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 COP 0 ATOMS=(19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19) -
M  V30 CONNECT=eu LABEL=co
M  V30 END SGROUP
M  V30 END CTAB
M  END