Accuracy

rep739sys014g01pt100ab    351 rep739sys014g01pt100ab

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    #  Species Formula
   341 rep739sys013g06pt100abCH8NP
   342 rep739sys013g07pt100abCH6NO2P
   343 rep739sys013g08pt100abC7H10NP
   344 rep739sys013g09pt100abC5H8NP
   345 rep739sys013g10pt100abC3H12NP
   346 rep739sys013g11pt100abC4H10NP
   347 rep739sys013g12pt100abC4H14NP
   348 rep739sys013g13pt100abC4H12NO2P
   349 rep739sys013g14pt100abC8H14NP
   350 rep739sys013g15pt100abC3H8NO2P
   351 rep739sys014g01pt100ab C5H11OP
   352 rep739sys014g02pt100abC6H9OP
   353 rep739sys014g03pt100abC3H9OP
   354 rep739sys014g04pt100abC3H9OP
   355 rep739sys014g05pt100abC4H7OP
   356 rep739sys014g06pt100abCH7OP
   357 rep739sys014g07pt100abC6H15OP
   358 rep739sys014g08pt100abC7H13OP
   359 rep739sys014g09pt100abC4H13OP
   360 rep739sys014g10pt100abC2H7OP
   361 rep739sys014g11pt100abH5OP 


  
    CHARGE=0
rep739sys014g01pt100ab
H=2.333+rep739sys014g01pt100a+rep739sys014g01pt100b HR=NCIA HWT=10
  C     1.61869433 +0   0.01354556 +0  -2.19663818 +0
  O     0.90169433 +1   0.00754556 +0  -1.22363818 +0
  C     1.08069433 +0   0.31954556 +1  -3.57963818 +0
  C     3.09969433 +0  -0.28445444 +0  -2.09763819 +0
  H     1.23969433 +0  -0.53645444 +0  -4.23963819 +0
  H     3.36269433 +0  -1.12445444 +0  -2.74363819 +0
  H     1.61869433 +0   1.16154556 +0  -4.01963818 +0
  H     0.02069433 +0   0.54654556 +0  -3.52663818 +0
  H     3.36669433 +0  -0.51545444 +0  -1.06963819 +0
  H     3.67969433 +0   0.57354556 +0  -2.44263818 +0
  C    -0.72003784 +0   0.84943023 +0   2.96325667 +0
  C    -2.43858905 +0  -0.78451144 +0   1.53522820 +0
  H    -1.52558678 +0   0.67000260 +0   3.67231424 +0
  H    -2.83639360 +0  -1.37218155 +0   0.71761436 +0
  H    -3.04290601 +0  -0.75671340 +0   2.43397026 +0
  H    -0.62523028 +0   1.92272327 +0   2.79207671 +0
  H     0.22252854 +0   0.51072413 +0   3.39723571 +0
  P    -0.98822613 +0  -0.00826968 +0   1.34106559 +0