Accuracy

rep739sys039g06pt100ab    585 rep739sys039g06pt100ab

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    #  Species Formula
   575 rep739sys038g04pt100abC2H4NBr
   576 rep739sys038g05pt100abC7H9Br
   577 rep739sys038g06pt100abC3H7Br
   578 rep739sys038g07pt100abC3H5Br
   579 rep739sys038g08pt100abC2H7Br
   580 rep739sys039g01pt100abCH3N2Br
   581 rep739sys039g02pt100abHC2N2Br
   582 rep739sys039g03pt100abC2H5N2Br
   583 rep739sys039g04pt100abCH6NBr
   584 rep739sys039g05pt100abC2H4NBr
   585 rep739sys039g06pt100ab C2H8NBr
   586 rep739sys039g07pt100abC2H3N2O2Br
   587 rep739sys039g08pt100abC2H6NO2Br
   588 rep739sys039g09pt100abC6H5N2Br
   589 rep739sys039g10pt100abC6H8NBr
   590 rep739sys040g01pt100abC4H6NOBr
   591 rep739sys040g02pt100abC5H4NOBr
   592 rep739sys040g03pt100abC2H4NOBr
   593 rep739sys040g04pt100abC4H9OBr
   594 rep739sys040g05pt100abC5H7OBr
   595 rep739sys040g06pt100abC2H7OBr 


  
    CHARGE=0
rep739sys039g06pt100ab
H=2.404+rep739sys039g06pt100a+rep739sys039g06pt100b HR=NCIA HWT=10
  C    -1.95908703 +0   0.00000000 +0  -1.90000000 +0
 Br     0.00000000 +1   0.00000000 +0  -1.90000000 +0
  H    -2.28752522 +0   1.03205346 +1  -1.90000000 +0
  H    -2.28691933 +0  -0.51573941 +0  -2.79303855 +0
  H    -2.28719956 +0  -0.51645647 +0  -1.00593239 +0
  N     0.00000000 +0   0.00000000 +0   1.28920000 +0
  C     1.40241744 +0   0.00031452 +0   1.70709858 +0
  H    -0.48435276 +0  -0.81204342 +0   1.64703362 +0
  H     1.89986136 +0   0.87832404 +0   1.29542172 +0
  H     1.90003857 +0  -0.87618202 +0   1.29175170 +0
  H     1.56479900 +0  -0.00218893 +0   2.79159153 +0
  H    -0.48454093 +0   0.81186941 +0   1.64732588 +0