File: Cubane.mrv.expected.sdf

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file content (48 lines) | stat: -rw-r--r-- 1,191 bytes parent folder | download | duplicates (2)
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     RDKit          3D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.767050 0.749500 0.010400 0
M  V30 2 C -0.746250 -0.780400 0.002000 0
M  V30 3 C 0.762750 0.770300 -0.004100 0
M  V30 4 C -0.781650 0.757700 -1.519500 0
M  V30 5 C 0.783550 -0.759500 -0.012500 0
M  V30 6 C -0.760850 -0.772200 -1.527900 0
M  V30 7 C 0.768950 -0.751300 -1.542400 0
M  V30 8 C 0.748150 0.778500 -1.534000 0
M  V30 9 H -1.398150 1.366100 0.650400 0
M  V30 10 H -1.360350 -1.420900 0.635000 0
M  V30 11 H 1.388850 1.404100 0.624000 0
M  V30 12 H -1.426650 1.381100 -2.138700 0
M  V30 13 H 1.426650 -1.383000 0.608600 0
M  V30 14 H -1.388850 -1.406000 -2.154000 0
M  V30 15 H 1.400050 -1.369900 -2.180500 0
M  V30 16 H 1.362250 1.420900 -2.165100 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 9
M  V30 5 1 2 5
M  V30 6 1 2 6
M  V30 7 1 2 10
M  V30 8 1 3 5
M  V30 9 1 3 8
M  V30 10 1 3 11
M  V30 11 1 4 6
M  V30 12 1 4 8
M  V30 13 1 4 12
M  V30 14 1 5 7
M  V30 15 1 5 13
M  V30 16 1 6 7
M  V30 17 1 6 14
M  V30 18 1 7 8
M  V30 19 1 7 15
M  V30 20 1 8 16
M  V30 END BOND
M  V30 END CTAB
M  END