Accuracy

rep739sys004g07pt100ab    200 rep739sys004g07pt100ab

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    #  Species Formula
   190 rep739sys003g05pt100abC4H6
   191 rep739sys003g06pt100abC4H4
   192 rep739sys003g07pt100abC7H10
   193 rep739sys003g08pt100abC3H8
   194 rep739sys003g09pt100abC3H6
   195 rep739sys003g10pt100abC2H8
   196 rep739sys004g02pt100abH5N
   197 rep739sys004g03pt100abC2H5N
   198 rep739sys004g05pt100abCH3N
   199 rep739sys004g06pt100abC3H3N
   200 rep739sys004g07pt100ab H4NF
   201 rep739sys004g08pt100abCH2NF
   202 rep739sys004g09pt100abCH7N
   203 rep739sys004g10pt100abC2H5N
   204 rep739sys004g12pt100abCH7N
   205 rep739sys004g13pt100abC3H7N
   206 rep739sys004g14pt100abCH6NF
   207 rep739sys004g15pt100abC2H9N
   208 rep739sys004g17pt100abCH5NO2
   209 rep739sys004g18pt100abC3H5NO2
   210 rep739sys004g19pt100abCH4NO2F 


  
    CHARGE=0
rep739sys004g07pt100ab
H=2.046+rep739sys004g07pt100a+rep739sys004g07pt100b HR=NCIA HWT=10
  F     0.65549693 +0  -0.27452436 +0   1.56871061 +0
  H     0.30449693 +1  -0.12752436 +0   0.72871061 +0
  N    -0.18047533 +0   0.07558369 +1  -0.43190678 +0
  H    -1.19322741 +0   0.06628301 +0  -0.42004407 +0
  H     0.11811102 +0  -0.63272558 +0  -1.09000265 +0
  H     0.10698427 +0   0.97115435 +0  -0.80418915 +0