File: MarvinMissingY2.mrv.expected.sdf

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file content (40 lines) | stat: -rw-r--r-- 1,047 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 12 11 3 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.009584 7.462501 0.000000 0
M  V30 2 R -2.308645 6.712499 0.000000 0
M  V30 3 C 0.289476 6.712499 0.000000 0
M  V30 4 C 0.289476 5.212497 0.000000 0
M  V30 5 C 1.588439 7.462501 0.000000 0
M  V30 6 C 0.000000 0.000000 0.000000 0
M  V30 7 C 2.887500 6.712499 0.000000 0
M  V30 8 O 2.887500 5.212497 0.000000 0
M  V30 9 C 4.186561 7.462501 0.000000 0
M  V30 10 C 5.485621 6.712499 0.000000 0
M  V30 11 O 6.784682 7.462501 0.000000 0
M  V30 12 R 8.083645 6.712499 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 7 9
M  V30 8 1 7 8
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SRU 0 ATOMS=(3 1 3 4) CONNECT=ht LABEL=n
M  V30 2 SRU 0 ATOMS=(4 5 6 7 8) CONNECT=hh LABEL=n
M  V30 3 SRU 0 ATOMS=(2 10 11) CONNECT=eu LABEL=n
M  V30 END SGROUP
M  V30 END CTAB
M  END