Accuracy

rep739sys027g01pt100ab    498 rep739sys027g01pt100ab

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    #  Species Formula
   488 rep739sys025g05pt100abC5H7OF
   489 rep739sys025g06pt100abC2H7OF
   490 rep739sys025g07pt100abCH2NOF
   491 rep739sys025g08pt100abCH5OF
   492 rep739sys026g01pt100abC3H5NFP
   493 rep739sys026g02pt100abC3H8FP
   494 rep739sys026g03pt100abCH3NFP
   495 rep739sys026g04pt100abCH6FP
   496 rep739sys026g05pt100abC4H9NFP
   497 rep739sys026g06pt100abC4H12FP
   498 rep739sys027g01pt100ab CH2NFS
   499 rep739sys027g02pt100abC2H4NFS
   500 rep739sys027g03pt100abCH5FS
   501 rep739sys027g04pt100abC2H7FS
   502 rep739sys027g05pt100abC4H6NFS
   503 rep739sys027g06pt100abC4H9FS
   504 rep739sys027g07pt100abC5H4NFS
   505 rep739sys027g08pt100abC5H7FS
   506 rep739sys028g01pt100abC2N2F2
   507 rep739sys028g02pt100abC2H3NF2
   508 rep739sys028g03pt100abC2H6F2 


  
    CHARGE=0
rep739sys027g01pt100ab
H=1.953+rep739sys027g01pt100a+rep739sys027g01pt100b HR=NCIA HWT=10
  H     0.88017273 +0  -2.75418982 +0   0.12263244 +0
  H     0.11717273 +1  -2.39518982 +0  -1.62136756 +0
  S     0.32917273 +0  -1.69918982 +1  -0.49436756 +0
  C     0.33182703 +0   0.62308351 +0   1.38830155 +0
  F    -0.16619565 +0   0.85790206 +0   0.24960069 +0
  N     0.78555609 +0   0.40966963 +0   2.42393974 +0