File: chi3d_r2.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
   -0.5375   -0.6445    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -0.0576   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.6015    0.0281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -0.0956    0.1092 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -0.5901   -1.2832 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