File: lostStereoAnd.sdf.expected.sdf

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file content (27 lines) | stat: -rw-r--r-- 650 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 6 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.104200 -0.958300 0.000000 0
M  V30 2 C -4.894200 0.041700 0.000000 0
M  V30 3 N -3.082400 -2.498200 0.000000 0
M  V30 4 O -1.781500 -0.169600 0.000000 0
M  V30 5 Cl -6.216800 -0.747100 0.000000 0
M  V30 6 C -4.915900 1.581500 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6 CFG=1
M  V30 3 1 1 3 CFG=1
M  V30 4 1 2 5
M  V30 5 1 1 4
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(1 1)
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END