File: AtropManyChirals.mrv.noReapply.expected.sdf

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file content (52 lines) | stat: -rw-r--r-- 1,394 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 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.633825 0.971714 0.000000 0
M  V30 2 C 2.108965 -0.476085 0.000000 0
M  V30 3 C 3.191694 -0.921789 0.000000 0
M  V30 4 C 3.314205 -2.271054 0.000000 0
M  V30 5 N 2.207171 -3.051939 0.000000 0
M  V30 6 C 0.977297 -2.483560 0.000000 0
M  V30 7 N 0.854622 -1.134295 0.000000 0
M  V30 8 C -0.511886 -0.563453 0.000000 0
M  V30 9 C -1.413969 -1.656199 0.000000 0
M  V30 10 C -0.823255 0.887631 0.000000 0
M  V30 11 C -0.807654 2.362691 0.000000 0
M  V30 12 C -0.128587 3.615885 0.000000 0
M  V30 13 Br -1.800060 3.349842 0.000000 0
M  V30 14 C 0.549658 1.208689 0.000000 0
M  V30 15 F 1.036746 -0.071602 0.000000 0
M  V30 16 C 1.836025 1.771320 0.000000 0
M  V30 17 C -2.257423 0.660345 0.000000 0
M  V30 18 Cl -3.314205 1.598228 0.000000 0
M  V30 19 C -3.173958 -0.428296 0.000000 0
M  V30 20 O 0.097713 -3.615885 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 1 5 6
M  V30 6 1 7 6
M  V30 7 1 7 2 CFG=1
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 10 8 CFG=3
M  V30 11 1 10 11
M  V30 12 1 11 12 CFG=1
M  V30 13 1 11 13
M  V30 14 1 10 14
M  V30 15 1 14 15
M  V30 16 1 14 16 CFG=3
M  V30 17 1 10 17
M  V30 18 1 17 18
M  V30 19 1 17 19 CFG=1
M  V30 20 2 6 20
M  V30 END BOND
M  V30 END CTAB
M  END