Accuracy

rep739sys002g17pt100ab    182 rep739sys002g17pt100ab

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    #  Species Formula
   172 rep739sys002g06pt100abC2H4
   173 rep739sys002g07pt100abC8H8
   174 rep739sys002g08pt100abC4H6
   175 rep739sys002g09pt100abC4H4
   176 rep739sys002g10pt100abC6H7F
   177 rep739sys002g11pt100abC2H5F
   178 rep739sys002g12pt100abC2H3F
   179 rep739sys002g14pt100abCH6
   180 rep739sys002g15pt100abC3H6
   181 rep739sys002g16pt100abCH5F
   182 rep739sys002g17pt100ab C7H10
   183 rep739sys002g18pt100abC3H8
   184 rep739sys002g19pt100abC3H6
   185 rep739sys002g20pt100abC2H8
   186 rep739sys003g01pt100abC12H12
   187 rep739sys003g02pt100abC8H10
   188 rep739sys003g03pt100abC4H8
   189 rep739sys003g04pt100abC8H8
   190 rep739sys003g05pt100abC4H6
   191 rep739sys003g06pt100abC4H4
   192 rep739sys003g07pt100abC7H10 


  
    CHARGE=0
rep739sys002g17pt100ab
H=2.511+rep739sys002g17pt100a+rep739sys002g17pt100b HR=NCIA HWT=10
  C    -1.48554766 +0  -1.16448888 +0   0.02776725 +0
  H    -0.62954766 +1  -0.49348888 +0   0.01176725 +0
  H    -1.45254766 +0  -1.77248888 +1   0.92976725 +0
  H    -2.40354766 +0  -0.58248888 +0   0.01676725 +0
  H    -1.45554766 +0  -1.81148888 +0  -0.84623275 +0
  C     1.04780339 +0   0.82135055 +0  -0.01958511 +0
  C     0.94757479 +0   0.91618824 +0  -1.40455985 +0
  C     0.15928388 +0   1.90814473 +0  -1.97794782 +0
  C    -0.52875605 +0   2.80444033 +0  -1.16751074 +0
  C    -0.42837425 +0   2.71018143 +0   0.21618277 +0
  C     0.36043152 +0   1.71825726 +0   0.79042741 +0
  H     1.66124110 +0   0.04988394 +0   0.42644677 +0
  H     1.48272830 +0   0.21807125 +0  -2.03370164 +0
  H     0.08102205 +0   1.98067115 +0  -3.05427119 +0
  H    -1.14219376 +0   3.57590695 +0  -1.61354262 +0
  H    -0.96368095 +0   3.40771964 +0   0.84660579 +0
  H     0.43909976 +0   1.64353796 +0   1.86658926 +0