Accuracy

rep739sys002g11pt100ab    177 rep739sys002g11pt100ab

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    #  Species Formula
   167 rep739sys001g13pt100abC3H6
   168 rep739sys001g14pt100abCH5F
   169 rep739sys001g15pt100abC2H8
   170 rep739sys002g02pt100abC6H8
   171 rep739sys002g04pt100abC2H6
   172 rep739sys002g06pt100abC2H4
   173 rep739sys002g07pt100abC8H8
   174 rep739sys002g08pt100abC4H6
   175 rep739sys002g09pt100abC4H4
   176 rep739sys002g10pt100abC6H7F
   177 rep739sys002g11pt100ab C2H5F
   178 rep739sys002g12pt100abC2H3F
   179 rep739sys002g14pt100abCH6
   180 rep739sys002g15pt100abC3H6
   181 rep739sys002g16pt100abCH5F
   182 rep739sys002g17pt100abC7H10
   183 rep739sys002g18pt100abC3H8
   184 rep739sys002g19pt100abC3H6
   185 rep739sys002g20pt100abC2H8
   186 rep739sys003g01pt100abC12H12
   187 rep739sys003g02pt100abC8H10 


  
    CHARGE=0
rep739sys002g11pt100ab
H=3.355+rep739sys002g11pt100a+rep739sys002g11pt100b HR=NCIA HWT=10
  F     0.65549693 +0  -0.27452436 +0   1.56871061 +0
  H     0.30449693 +1  -0.12752436 +0   0.72871061 +0
  C    -0.31524948 +0   0.13202756 +1  -0.75444321 +0
  C    -1.49993157 +0  -0.28420472 +0  -0.33225598 +0
  H    -0.02259316 +0   1.17198416 +0  -0.69473934 +0
  H     0.40932857 +0  -0.55071624 +0  -1.17799078 +0
  H    -2.22450962 +0   0.39853909 +0   0.09129159 +0
  H    -1.79296979 +0  -1.32328585 +0  -0.39225601 +0