Accuracy

rep739sys053g03pt100ab    677 rep739sys053g03pt100ab

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    #  Species Formula
   667 rep739sys051g05pt100abC4H6NSI
   668 rep739sys051g06pt100abC4H9SI
   669 rep739sys051g07pt100abC5H4NSI
   670 rep739sys051g08pt100abC5H7SI
   671 rep739sys052g01pt100abC2N2FI
   672 rep739sys052g02pt100abC2H3NFI
   673 rep739sys052g03pt100abC2H3NFI
   674 rep739sys052g04pt100abC2H6FI
   675 rep739sys053g01pt100abC2N2ClI
   676 rep739sys053g02pt100abC2H3NClI
   677 rep739sys053g03pt100ab C2H3NClI
   678 rep739sys053g04pt100abC2H6ClI
   679 rep739sys054g01pt100abC2N2BrI
   680 rep739sys054g02pt100abC2H3NBrI
   681 rep739sys054g03pt100abC2H3NBrI
   682 rep739sys054g04pt100abC2H6BrI
   683 rep739sys055g01pt100abC2N2I2
   684 rep739sys055g02pt100abC2H3NI2
   685 rep739sys055g03pt100abC2H6I2
   686 acetate ... methanolC3H7O3
   687 acetate ... methylamineC3H8NO2 


  
    CHARGE=0
rep739sys053g03pt100ab
H=2.216+rep739sys053g03pt100a+rep739sys053g03pt100b HR=NCIA HWT=10
  C    -2.15572285 +0   0.00000000 +0  -2.10000000 +0
  I     0.00000000 +1   0.00000000 +0  -2.10000000 +0
  H    -2.47911693 +0   1.03349130 +1  -2.10000000 +0
  H    -2.47994031 +0  -0.51585728 +0  -2.99503257 +0
  H    -2.47988418 +0  -0.51634673 +0  -1.20631410 +0
  C     1.63127091 +0  -0.00046334 +0   1.23214400 +0
 Cl     0.00000000 +0   0.00000000 +0   1.23214400 +0
  N     2.78330038 +0  -0.00012896 +0   1.23214400 +0