File: sgroup_ap_bug.mol

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file content (32 lines) | stat: -rw-r--r-- 1,019 bytes parent folder | download | duplicates (4)
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Bogus example
  Mrv2007 04062005342D          

  7  6  0  0  1  0            999 V2000
    2.3645   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  1  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1   1
M  SBL   1  1   2
M  SMT   1 OH
M  SAP   1  1   1   5  1
M  SAL   2  1   2
M  SBL   2  1   1
M  SMT   2 H
M  SAP   2  1   2   3  1
M  SAL   3  5   3   4   5   6   7
M  SBL   3  2   1   2
M  SMT   3 A
M  SAP   3  2   3   2 Al   5   1 Br
M  SCL   3 AA
M  END