File: marvin05.mrv.expected.rxn

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$RXN V3000

      RDKit

M  V30 COUNTS 3 1
M  V30 BEGIN REACTANT
M  V30 BEGIN CTAB
M  V30 COUNTS 6 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -17.521100 2.891800 0.000000 0
M  V30 2 C -18.854700 2.121800 0.000000 0
M  V30 3 C -18.854700 0.581600 0.000000 0
M  V30 4 C -17.521100 -0.188400 0.000000 0
M  V30 5 C -16.187400 0.581600 0.000000 0
M  V30 6 C -16.187400 2.121800 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 3
M  V30 2 2 5 6
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 1 2
M  V30 6 1 6 1
M  V30 END BOND
M  V30 END CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -9.458300 1.935800 0.000000 0
M  V30 2 C -10.792100 1.165800 0.000000 0
M  V30 3 C -10.792100 -0.374400 0.000000 0
M  V30 4 C -9.458300 -1.144200 0.000000 0
M  V30 5 C -8.124600 -0.374400 0.000000 0
M  V30 6 C -8.124600 1.165800 0.000000 0
M  V30 7 C -9.458300 3.475800 0.000000 0
M  V30 8 O -12.125700 -1.144400 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 3
M  V30 2 1 3 4
M  V30 3 1 4 5
M  V30 4 1 5 6
M  V30 5 2 3 8
M  V30 6 1 1 2
M  V30 7 1 1 6
M  V30 8 1 1 7 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 5 5 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.052179 3.703393 0.000000 0
M  V30 2 C -2.806366 2.798247 0.000000 0
M  V30 3 C -3.282179 1.333473 0.000000 0
M  V30 4 C -4.822179 1.333473 0.000000 0
M  V30 5 O -5.298179 2.798247 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 5
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 0 ATOMS=(5 1 2 3 4 5) LABEL=THF
M  V30 END SGROUP
M  V30 END CTAB
M  V30 END REACTANT
M  V30 BEGIN PRODUCT
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.749900 2.602600 0.000000 0
M  V30 2 C 2.416400 1.832600 0.000000 0
M  V30 3 C 2.416400 0.292400 0.000000 0
M  V30 4 C 3.749900 -0.477600 0.000000 0
M  V30 5 C 5.083600 0.292400 0.000000 0
M  V30 6 C 5.083600 1.832600 0.000000 0
M  V30 7 C 3.749900 4.142600 0.000000 0
M  V30 8 N 5.083500 4.912600 0.000000 0
M  V30 9 C 5.083500 6.452700 0.000000 0
M  V30 10 C 3.750000 7.222800 0.000000 0
M  V30 11 C 2.416200 6.452800 0.000000 0
M  V30 12 C 2.416200 4.912600 0.000000 0
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 2 9 10
M  V30 8 1 10 11
M  V30 9 2 11 12
M  V30 10 1 12 7
M  V30 11 1 1 7
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  V30 END PRODUCT
M  END