Accuracy

rep739sys017g16pt100ab    400 rep739sys017g16pt100ab

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    #  Species Formula
   390 rep739sys017g06pt100abC3H8S
   391 rep739sys017g07pt100abC3H6S
   392 rep739sys017g08pt100abC2H8S
   393 rep739sys017g09pt100abC9H12S
   394 rep739sys017g10pt100abC5H10S
   395 rep739sys017g11pt100abC5H8S
   396 rep739sys017g12pt100abC4H10S
   397 rep739sys017g13pt100abC10H10S
   398 rep739sys017g14pt100abC6H8S
   399 rep739sys017g15pt100abC6H6S
   400 rep739sys017g16pt100ab C5H8S
   401 rep739sys018g01pt100abH5NS
   402 rep739sys018g02pt100abCH3NS
   403 rep739sys018g03pt100abCH7NS
   404 rep739sys018g04pt100abC2H5NS
   405 rep739sys018g05pt100abCH7NS
   406 rep739sys018g06pt100abC2H9NS
   407 rep739sys018g07pt100abCH5NO2S
   408 rep739sys018g08pt100abC2H7NO2S
   409 rep739sys018g09pt100abC5H7NS
   410 rep739sys018g10pt100abC6H9NS 


  
    CHARGE=0
rep739sys017g16pt100ab
H=1.957+rep739sys017g16pt100a+rep739sys017g16pt100b HR=NCIA HWT=10
  C     2.71040067 +0  -1.25299136 +0   1.25435362 +0
  C     3.06940067 +1  -2.47199136 +0   1.75335362 +0
  C     2.00440067 +0  -3.41299136 +1   1.71335362 +0
  C     0.86040067 +0  -2.88899136 +0   1.18535362 +0
  H    -0.08959933 +0  -3.37399136 +0   1.03735362 +0
  H     2.08540067 +0  -4.43199136 +0   2.06135362 +0
  H     3.31340067 +0  -0.36599136 +0   1.16535362 +0
  H     4.05540067 +0  -2.69099136 +0   2.13535362 +0
  S     1.07340067 +0  -1.24499136 +0   0.73335362 +0
  C    -0.74490520 +0   0.86478569 +0  -0.50972914 +0
  H    -1.39323923 +0   1.61727375 +0  -0.95319019 +0
  H    -1.33212440 +0  -0.01584923 +0  -0.25672173 +0
  H     0.03162446 +0   0.59062773 +0  -1.21924173 +0
  H    -0.28737633 +0   1.26612891 +0   0.39192265 +0