File: DoubleBondChain.mrv.expected.sdf

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file content (56 lines) | stat: -rw-r--r-- 1,485 bytes parent folder | download | duplicates (6)
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     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.000000 0.000000 0.000000 0
M  V30 2 C 1.500000 0.000000 0.000000 0
M  V30 3 C 0.750000 -1.299040 0.000000 0
M  V30 4 C 1.500000 -2.598080 0.000000 0
M  V30 5 C 3.000000 -2.598080 0.000000 0
M  V30 6 C 3.750000 -3.897110 0.000000 0
M  V30 7 C 3.000000 -5.196150 0.000000 0
M  V30 8 C 5.250000 -3.897110 0.000000 0
M  V30 9 C 6.000000 -5.196150 0.000000 0
M  V30 10 C 7.500000 -5.196150 0.000000 0
M  V30 11 C 8.250000 -6.495190 0.000000 0
M  V30 12 C 7.500000 -7.794230 0.000000 0
M  V30 13 C 9.750000 -6.495190 0.000000 0
M  V30 14 C 10.500000 -5.196150 0.000000 0
M  V30 15 O 12.000000 -5.196150 0.000000 0
M  V30 16 O 9.750000 -3.897110 0.000000 0
M  V30 17 C -0.750000 -1.299040 0.000000 0
M  V30 18 C -0.489528 -2.776250 0.000000 0
M  V30 19 C -2.159540 -1.812070 0.000000 0
M  V30 20 C -1.500000 0.000000 0.000000 0
M  V30 21 C -0.750000 1.299040 0.000000 0
M  V30 22 C 0.750000 1.299040 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 14 16
M  V30 16 1 3 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 2
M  V30 END BOND
M  V30 END CTAB
M  END