Accuracy

rep739sys038g03pt100ab    574 rep739sys038g03pt100ab

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    #  Species Formula
   564 rep739sys037g02pt100abCH2NBr
   565 rep739sys037g03pt100abC3H2NBr
   566 rep739sys037g04pt100abHCNFBr
   567 rep739sys037g05pt100abC2H4NBr
   568 rep739sys037g07pt100abCH5Br
   569 rep739sys037g08pt100abC3H5Br
   570 rep739sys037g09pt100abCH4FBr
   571 rep739sys037g10pt100abC2H7Br
   572 rep739sys038g01pt100abC7H6NBr
   573 rep739sys038g02pt100abC3H4NBr
   574 rep739sys038g03pt100ab C3H2NBr
   575 rep739sys038g04pt100abC2H4NBr
   576 rep739sys038g05pt100abC7H9Br
   577 rep739sys038g06pt100abC3H7Br
   578 rep739sys038g07pt100abC3H5Br
   579 rep739sys038g08pt100abC2H7Br
   580 rep739sys039g01pt100abCH3N2Br
   581 rep739sys039g02pt100abHC2N2Br
   582 rep739sys039g03pt100abC2H5N2Br
   583 rep739sys039g04pt100abCH6NBr
   584 rep739sys039g05pt100abC2H4NBr 


  
    CHARGE=0
rep739sys038g03pt100ab
H=2.078+rep739sys038g03pt100a+rep739sys038g03pt100b HR=NCIA HWT=10
  C     0.00000000 +0   0.00000000 +0  -1.70000000 +0
  C    -1.19588085 +1   0.00000000 +0  -1.70000000 +0
  H     1.06144689 +0   0.00071410 +1  -1.70000000 +0
  H    -2.25730014 +0   0.00027970 +0  -1.70010773 +0
  C     1.79346790 +0  -0.00095479 +0   1.38772000 +0
 Br     0.00000000 +0   0.00000000 +0   1.38772000 +0
  N     2.94549741 +0  -0.00101431 +0   1.38772000 +0