File: ch3cobrr.mop

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mopac 22.0.6%2Bdfsg-1
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file content (14 lines) | stat: -rw-r--r-- 605 bytes parent folder | download | duplicates (3) 
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*
*   -44.062
*
 PM7
Acetyl bromide
 GR=CHKL1976 <C-C> <C-Br> <Br-C-C> <C-O> <C-C-O>
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.51600000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     1.97300000 +1  111.0000000 +1    0.0000000 +0     1     2     0
  O     1.18300000 +1  127.1000000 +1  179.9965201 +1     1     2     3
  H     1.09988139 +1  111.7166999 +1   59.9260027 +1     2     1     3
  H     1.10032651 +1  110.6901101 +1  179.8339113 +1     2     1     3
  H     1.09989793 +1  111.6825887 +1  -60.2867109 +1     2     1     3