Accuracy

rep739sys024g07pt100ab    481 rep739sys024g07pt100ab

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    #  Species Formula
   471 rep739sys023g05pt100abC7H9F
   472 rep739sys023g06pt100abC3H7F
   473 rep739sys023g07pt100abC3H5F
   474 rep739sys023g08pt100abC2H7F
   475 rep739sys024g01pt100abCH3N2F
   476 rep739sys024g02pt100abHC2N2F
   477 rep739sys024g03pt100abC2H5N2F
   478 rep739sys024g04pt100abCH6NF
   479 rep739sys024g05pt100abC2H4NF
   480 rep739sys024g06pt100abC2H8NF
   481 rep739sys024g07pt100ab C2H3N2O2F
   482 rep739sys024g08pt100abC6H5N2F
   483 rep739sys024g09pt100abC6H8NF
   484 rep739sys025g01pt100abC4H6NOF
   485 rep739sys025g02pt100abC5H4NOF
   486 rep739sys025g03pt100abC2H4NOF
   487 rep739sys025g04pt100abC4H9OF
   488 rep739sys025g05pt100abC5H7OF
   489 rep739sys025g06pt100abC2H7OF
   490 rep739sys025g07pt100abCH2NOF
   491 rep739sys025g08pt100abCH5OF 


  
    CHARGE=0
rep739sys024g07pt100ab
H=0.825+rep739sys024g07pt100a+rep739sys024g07pt100b HR=NCIA HWT=10
  C    -1.49805941 +0   0.00000000 +0  -1.60000000 +0
  H    -1.80851906 +1   0.01275883 +0  -2.64145716 +0
  H    -1.83572426 +0   0.89667970 +1  -1.09421550 +0
  H    -1.83493924 +0  -0.90925307 +0  -1.11612932 +0
  N     0.00000000 +0   0.00000000 +0  -1.60000000 +0
  O     0.55587982 +0  -1.08312142 +0  -1.62665747 +0
  O     0.55598129 +0   1.08362254 +0  -1.60000000 +0
  C     1.26483431 +0  -0.00040434 +0   0.99440000 +0
  F     0.00000000 +0   0.00000000 +0   0.99440000 +0
  N     2.41546973 +0  -0.00002647 +0   0.99440000 +0