Accuracy

rep739sys040g03pt100ab    592 rep739sys040g03pt100ab

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    #  Species Formula
   582 rep739sys039g03pt100abC2H5N2Br
   583 rep739sys039g04pt100abCH6NBr
   584 rep739sys039g05pt100abC2H4NBr
   585 rep739sys039g06pt100abC2H8NBr
   586 rep739sys039g07pt100abC2H3N2O2Br
   587 rep739sys039g08pt100abC2H6NO2Br
   588 rep739sys039g09pt100abC6H5N2Br
   589 rep739sys039g10pt100abC6H8NBr
   590 rep739sys040g01pt100abC4H6NOBr
   591 rep739sys040g02pt100abC5H4NOBr
   592 rep739sys040g03pt100ab C2H4NOBr
   593 rep739sys040g04pt100abC4H9OBr
   594 rep739sys040g05pt100abC5H7OBr
   595 rep739sys040g06pt100abC2H7OBr
   596 rep739sys040g07pt100abCH2NOBr
   597 rep739sys040g08pt100abCH5OBr
   598 rep739sys041g01pt100abC3H5NPBr
   599 rep739sys041g02pt100abC3H8PBr
   600 rep739sys041g03pt100abCH3NPBr
   601 rep739sys041g04pt100abCH6PBr
   602 rep739sys041g05pt100abC4H9NPBr 


  
    CHARGE=0
rep739sys040g03pt100ab
H=1.889+rep739sys040g03pt100a+rep739sys040g03pt100b HR=NCIA HWT=10
  C     0.27832284 +0  -0.30312049 +0  -2.58374141 +0
  H    -0.09367716 +1  -1.18112049 +0  -3.11974141 +0
  H     1.33932284 +0  -1.25712049 +1  -1.24474141 +0
  H     1.11432284 +0   0.12587951 +0  -3.14274141 +0
  H    -0.51867716 +0   0.43487951 +0  -2.53774141 +0
  O     0.63432284 +0  -0.60712049 +0  -1.24074141 +0
  C     0.56400420 +0  -0.48354138 +0   2.05570067 +0
 Br    -0.52144509 +0   0.49908340 +0   1.01995148 +0
  N     1.26161500 +0  -1.11432068 +0   2.72100409 +0