Accuracy

rep739sys009g06pt100ab    287 rep739sys009g06pt100ab

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    #  Species Formula
   277 rep739sys008g12pt100abC2H8O
   278 rep739sys008g13pt100abC6H8O
   279 rep739sys008g14pt100abC2H6O
   280 rep739sys008g15pt100abC2H4O
   281 rep739sys008g16pt100abCH6O
   282 rep739sys009g01pt100abC3H9NO
   283 rep739sys009g02pt100abC4H7NO
   284 rep739sys009g03pt100abC4H7NO
   285 rep739sys009g04pt100abC5H5NO
   286 rep739sys009g05pt100abCH7NO
   287 rep739sys009g06pt100ab C2H5NO
   288 rep739sys009g07pt100abC4H11NO
   289 rep739sys009g08pt100abC5H9NO
   290 rep739sys009g09pt100abC2H9NO
   291 rep739sys009g10pt100abC4H9NO3
   292 rep739sys009g11pt100abC5H7NO3
   293 rep739sys009g12pt100abC2H7NO3
   294 rep739sys009g13pt100abC8H11NO
   295 rep739sys009g14pt100abC9H9NO
   296 rep739sys009g15pt100abC6H9NO
   297 rep739sys009g16pt100abH5NO 


  
    CHARGE=0
rep739sys009g06pt100ab
H=2.280+rep739sys009g06pt100a+rep739sys009g06pt100b 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    -1.15441447 +0   1.10490847 +0   2.25804551 +0
  H    -1.59861181 +0   1.53008585 +0   3.12852177 +0
  N    -0.67656206 +0   0.64754832 +0   1.32336173 +0