File: chi3d_s1.mol

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file content (14 lines) | stat: -rw-r--r-- 520 bytes parent folder | download | duplicates (10)
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  Marvin  05260815433D          

  5  4  0  0  1  0            999 V2000
    1.5636    0.1041    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.5735    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.2629    1.8174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.2105   -1.0949 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    1.9238    0.6439 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END