Accuracy

rep739sys026g02pt100ab    493 rep739sys026g02pt100ab

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    #  Species Formula
   483 rep739sys024g09pt100abC6H8NF
   484 rep739sys025g01pt100abC4H6NOF
   485 rep739sys025g02pt100abC5H4NOF
   486 rep739sys025g03pt100abC2H4NOF
   487 rep739sys025g04pt100abC4H9OF
   488 rep739sys025g05pt100abC5H7OF
   489 rep739sys025g06pt100abC2H7OF
   490 rep739sys025g07pt100abCH2NOF
   491 rep739sys025g08pt100abCH5OF
   492 rep739sys026g01pt100abC3H5NFP
   493 rep739sys026g02pt100ab C3H8FP
   494 rep739sys026g03pt100abCH3NFP
   495 rep739sys026g04pt100abCH6FP
   496 rep739sys026g05pt100abC4H9NFP
   497 rep739sys026g06pt100abC4H12FP
   498 rep739sys027g01pt100abCH2NFS
   499 rep739sys027g02pt100abC2H4NFS
   500 rep739sys027g03pt100abCH5FS
   501 rep739sys027g04pt100abC2H7FS
   502 rep739sys027g05pt100abC4H6NFS
   503 rep739sys027g06pt100abC4H9FS 


  
    CHARGE=0
rep739sys026g02pt100ab
H=2.431+rep739sys026g02pt100a+rep739sys026g02pt100b HR=NCIA HWT=10
  C    -1.39018488 +0   0.00000000 +0  -1.40000000 +0
  F     0.00000000 +1   0.00000000 +0  -1.40000000 +0
  H    -1.73996569 +0   1.03111366 +1  -1.40000000 +0
  H    -1.74059223 +0  -0.51575960 +0  -2.29279994 +0
  H    -1.74029443 +0  -0.51513681 +0  -0.50638354 +0
  C     1.46070249 +0   0.00090614 +0   2.73680715 +0
  C    -1.30471970 +0  -0.00080938 +0   2.61479841 +0
  H     1.17393142 +0  -0.00511670 +0   3.78637471 +0
  H    -2.30286152 +0  -0.00116062 +0   2.19550161 +0
  H    -1.24747550 +0  -0.00159978 +0   3.69666322 +0
  H     2.07362709 +0   0.88114615 +0   2.53743321 +0
  H     2.08015489 +0  -0.87342935 +0   2.52870339 +0
  P     0.00000000 +0   0.00000000 +0   1.59425500 +0