Accuracy

rep739sys013g02pt100ab    337 rep739sys013g02pt100ab

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    #  Species Formula
   327 rep739sys012g04pt100abC3H9P
   328 rep739sys012g05pt100abC6H9P
   329 rep739sys012g06pt100abC2H7P
   330 rep739sys012g07pt100abC2H5P
   331 rep739sys012g08pt100abCH7P
   332 rep739sys012g09pt100abC9H15P
   333 rep739sys012g10pt100abC5H13P
   334 rep739sys012g11pt100abC5H11P
   335 rep739sys012g12pt100abC4H13P
   336 rep739sys013g01pt100abC2H8NP
   337 rep739sys013g02pt100ab C3H6NP
   338 rep739sys013g03pt100abC3H10NP
   339 rep739sys013g04pt100abH6NP
   340 rep739sys013g05pt100abCH4NP
   341 rep739sys013g06pt100abCH8NP
   342 rep739sys013g07pt100abCH6NO2P
   343 rep739sys013g08pt100abC7H10NP
   344 rep739sys013g09pt100abC5H8NP
   345 rep739sys013g10pt100abC3H12NP
   346 rep739sys013g11pt100abC4H10NP
   347 rep739sys013g12pt100abC4H14NP 


  
    CHARGE=0
rep739sys013g02pt100ab
H=2.369+rep739sys013g02pt100a+rep739sys013g02pt100b HR=NCIA HWT=10
  C    -2.73533144 +0  -0.05993277 +0   0.22294989 +0
  H    -3.79733144 +1  -0.08393277 +0   0.30894989 +0
  N    -1.59433144 +0  -0.03493277 +1   0.12994989 +0
  C     2.96986590 +0   1.22390901 +0   0.64841655 +0
  C     2.75958030 +0  -0.97462559 +0  -1.02031788 +0
  H     4.00606145 +0   1.02266267 +0   0.38447583 +0
  H     2.30977149 +0  -1.77651264 +0  -1.59193505 +0
  H     3.83938428 +0  -0.90504946 +0  -1.07409082 +0
  H     2.85928117 +0   1.17219427 +0   1.73255012 +0
  H     2.71434843 +0   2.24217073 +0   0.34951040 +0
  P     1.78450528 +0   0.03909959 +0  -0.14545047 +0