File: marvin01.mrv.expected.sdf

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file content (34 lines) | stat: -rw-r--r-- 848 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 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 12.662934 -5.774929 0.000000 0
M  V30 2 C 11.363996 -6.524916 0.000000 0
M  V30 3 C 11.363996 -8.025084 0.000000 0
M  V30 4 C 12.662934 -8.775071 0.000000 0
M  V30 5 C 13.961969 -8.025084 0.000000 0
M  V30 6 C 13.961969 -6.524916 0.000000 0
M  V30 7 Cl 12.662836 -4.274956 0.000000 0
M  V30 8 C 15.261004 -8.775071 0.000000 0
M  V30 9 N 10.064961 -8.775071 0.000000 0 CHG=1
M  V30 10 O 15.261004 -10.275044 0.000000 0
M  V30 11 O 16.560039 -8.025181 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 8
M  V30 8 1 1 7
M  V30 9 1 3 9
M  V30 10 2 8 10
M  V30 11 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END