Accuracy

rep739sys051g06pt100ab    668 rep739sys051g06pt100ab

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    #  Species Formula
   658 rep739sys050g02pt100abC3H8PI
   659 rep739sys050g03pt100abCH3NPI
   660 rep739sys050g04pt100abCH6PI
   661 rep739sys050g05pt100abC4H9NPI
   662 rep739sys050g06pt100abC4H12PI
   663 rep739sys051g01pt100abCH2NSI
   664 rep739sys051g02pt100abC2H4NSI
   665 rep739sys051g03pt100abCH5SI
   666 rep739sys051g04pt100abC2H7SI
   667 rep739sys051g05pt100abC4H6NSI
   668 rep739sys051g06pt100ab C4H9SI
   669 rep739sys051g07pt100abC5H4NSI
   670 rep739sys051g08pt100abC5H7SI
   671 rep739sys052g01pt100abC2N2FI
   672 rep739sys052g02pt100abC2H3NFI
   673 rep739sys052g03pt100abC2H3NFI
   674 rep739sys052g04pt100abC2H6FI
   675 rep739sys053g01pt100abC2N2ClI
   676 rep739sys053g02pt100abC2H3NClI
   677 rep739sys053g03pt100abC2H3NClI
   678 rep739sys053g04pt100abC2H6ClI 


  
    CHARGE=0
rep739sys051g06pt100ab
H=2.124+rep739sys051g06pt100a+rep739sys051g06pt100b HR=NCIA HWT=10
  C     2.03699397 +0   0.03791716 +0  -2.75531345 +0
  C     1.52599397 +1   0.35191716 +0  -4.13231345 +0
  C     3.50699396 +0  -0.25908284 +1  -2.67831345 +0
  H     1.71399397 +0  -0.49308284 +0  -4.80031345 +0
  H     3.75199397 +0  -1.10408284 +0  -3.32931345 +0
  H     2.07299397 +0   1.20091716 +0  -4.55131345 +0
  H     0.46399397 +0   0.57391716 +0  -4.12531345 +0
  H     3.81999397 +0  -0.48508284 +0  -1.66331345 +0
  H     4.08099397 +0   0.59291716 +0  -3.05331345 +0
  S     1.06999397 +0   0.01991716 +0  -1.44731345 +0
  C     0.08884601 +0   1.75519124 +0   1.94540106 +0
  I    -0.88690016 +0  -0.01650900 +0   1.19965400 +0
  H    -0.45169034 +0   2.60963514 +0   1.55754275 +0
  H     0.04641937 +0   1.71792488 +0   3.02665968 +0
  H     1.11000704 +0   1.73739229 +0   1.58863454 +0