File: AtropManyChirals.cxsmi.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 1.603800 0.591700 0.000000 0
M  V30 2 C 1.284200 -0.289900 0.000000 0
M  V30 3 C 1.943500 -0.561300 0.000000 0
M  V30 4 C 2.018100 -1.382900 0.000000 0
M  V30 5 N 1.344000 -1.858400 0.000000 0
M  V30 6 C 0.595100 -1.512300 0.000000 0
M  V30 7 O 0.059500 -2.201800 0.000000 0
M  V30 8 N 0.520400 -0.690700 0.000000 0
M  V30 9 C -0.311700 -0.343100 0.000000 0
M  V30 10 C -0.861000 -1.008500 0.000000 0
M  V30 11 C -0.501300 0.540500 0.000000 0
M  V30 12 C -0.491800 1.438700 0.000000 0
M  V30 13 C -0.078300 2.201800 0.000000 0
M  V30 14 Br -1.096100 2.039800 0.000000 0
M  V30 15 C 0.334700 0.736000 0.000000 0
M  V30 16 F 0.631300 -0.043600 0.000000 0
M  V30 17 C 1.118000 1.078600 0.000000 0
M  V30 18 C -1.374600 0.402100 0.000000 0
M  V30 19 Cl -2.018100 0.973200 0.000000 0
M  V30 20 C -1.932700 -0.260800 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 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14 CFG=1
M  V30 14 1 11 15 CFG=1
M  V30 15 1 15 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 11 18
M  V30 18 1 18 19 CFG=1
M  V30 19 1 18 20
M  V30 20 1 8 2 CFG=1
M  V30 END BOND
M  V30 END CTAB
M  END