Accuracy

rep739sys041g03pt100ab    600 rep739sys041g03pt100ab

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    #  Species Formula
   590 rep739sys040g01pt100abC4H6NOBr
   591 rep739sys040g02pt100abC5H4NOBr
   592 rep739sys040g03pt100abC2H4NOBr
   593 rep739sys040g04pt100abC4H9OBr
   594 rep739sys040g05pt100abC5H7OBr
   595 rep739sys040g06pt100abC2H7OBr
   596 rep739sys040g07pt100abCH2NOBr
   597 rep739sys040g08pt100abCH5OBr
   598 rep739sys041g01pt100abC3H5NPBr
   599 rep739sys041g02pt100abC3H8PBr
   600 rep739sys041g03pt100ab CH3NPBr
   601 rep739sys041g04pt100abCH6PBr
   602 rep739sys041g05pt100abC4H9NPBr
   603 rep739sys041g06pt100abC4H12PBr
   604 rep739sys042g01pt100abCH2NSBr
   605 rep739sys042g02pt100abC2H4NSBr
   606 rep739sys042g03pt100abCH5SBr
   607 rep739sys042g04pt100abC2H7SBr
   608 rep739sys042g05pt100abC4H6NSBr
   609 rep739sys042g06pt100abC4H9SBr
   610 rep739sys042g07pt100abC5H4NSBr 


  
    CHARGE=0
rep739sys041g03pt100ab
H=2.346+rep739sys041g03pt100a+rep739sys041g03pt100b HR=NCIA HWT=10
  H     2.62999732 +0   0.71779182 +0  -1.38916413 +0
  H     2.35199732 +1   1.93979182 +0   0.25283587 +0
  H     3.01699732 +0   0.00079182 +1   0.50883587 +0
  P     1.93999732 +0   0.64479182 +0  -0.15216413 +0
  C    -1.70581596 +0   1.16479689 +0   0.81338235 +0
 Br    -1.23808736 +0  -0.41149985 +0   0.09710966 +0
  N    -2.00636584 +0   2.17752538 +0   1.27297213 +0