Accuracy

rep739sys007g13pt100ab    259 rep739sys007g13pt100ab

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    #  Species Formula
   249 rep739sys006g14pt100abC10H10N2
   250 rep739sys007g02pt100abC3H8O
   251 rep739sys007g03pt100abC5H8O
   252 rep739sys007g05pt100abC4H6O
   253 rep739sys007g06pt100abC6H6O
   254 rep739sys007g07pt100abC3H7OF
   255 rep739sys007g08pt100abC4H5OF
   256 rep739sys007g09pt100abC4H10O
   257 rep739sys007g10pt100abC5H8O
   258 rep739sys007g12pt100abCH6O
   259 rep739sys007g13pt100ab C3H6O
   260 rep739sys007g14pt100abCH5OF
   261 rep739sys007g15pt100abC2H8O
   262 rep739sys007g17pt100abH4O
   263 rep739sys007g18pt100abC2H4O
   264 rep739sys007g19pt100abH3OF
   265 rep739sys007g20pt100abCH6O
   266 rep739sys008g01pt100abC9H12O
   267 rep739sys008g02pt100abC5H10O
   268 rep739sys008g03pt100abC5H8O
   269 rep739sys008g04pt100abC10H10O 


  
    CHARGE=0
rep739sys007g13pt100ab
H=2.330+rep739sys007g13pt100a+rep739sys007g13pt100b HR=NCIA HWT=10
  C     0.27832284 +0  -0.30312049 +0  -2.58374141 +0
  H    -0.09367716 +1  -1.18112049 +0  -3.11974141 +0
  H     1.33932284 +0  -1.25712049 +1  -1.24474141 +0
  H     1.11432284 +0   0.12587951 +0  -3.14274141 +0
  H    -0.51867716 +0   0.43487951 +0  -2.53774141 +0
  O     0.63432284 +0  -0.60712049 +0  -1.24074141 +0
  C    -0.48045579 +0   0.45985188 +0   0.93977601 +0
  C    -0.97905385 +0   0.93704733 +0   1.91641078 +0
  H    -0.03749516 +0   0.03588721 +0   0.07334088 +0
  H    -1.42135386 +0   1.36050325 +0   2.78339797 +0