Accuracy

rep739sys018g11pt100ab    411 rep739sys018g11pt100ab

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    #  Species Formula
   401 rep739sys018g01pt100abH5NS
   402 rep739sys018g02pt100abCH3NS
   403 rep739sys018g03pt100abCH7NS
   404 rep739sys018g04pt100abC2H5NS
   405 rep739sys018g05pt100abCH7NS
   406 rep739sys018g06pt100abC2H9NS
   407 rep739sys018g07pt100abCH5NO2S
   408 rep739sys018g08pt100abC2H7NO2S
   409 rep739sys018g09pt100abC5H7NS
   410 rep739sys018g10pt100abC6H9NS
   411 rep739sys018g11pt100ab C3H9NS
   412 rep739sys018g12pt100abC4H7NS
   413 rep739sys018g13pt100abC4H11NS
   414 rep739sys018g14pt100abC4H9NO2S
   415 rep739sys018g15pt100abC8H11NS
   416 rep739sys018g16pt100abC4H7NS
   417 rep739sys018g17pt100abC5H5NS
   418 rep739sys018g18pt100abC5H9NS
   419 rep739sys018g19pt100abC5H7NO2S
   420 rep739sys018g20pt100abC9H9NS
   421 rep739sys019g01pt100abC3H8OS 


  
    CHARGE=0
rep739sys018g11pt100ab
H=2.276+rep739sys018g11pt100a+rep739sys018g11pt100b HR=NCIA HWT=10
  C     2.03699397 +0   0.03791716 +0  -2.75531345 +0
  C     1.52599397 +1   0.35191716 +0  -4.13231345 +0
  C     3.50699396 +0  -0.25908284 +1  -2.67831345 +0
  H     1.71399397 +0  -0.49308284 +0  -4.80031345 +0
  H     3.75199397 +0  -1.10408284 +0  -3.32931345 +0
  H     2.07299397 +0   1.20091716 +0  -4.55131345 +0
  H     0.46399397 +0   0.57391716 +0  -4.12531345 +0
  H     3.81999397 +0  -0.48508284 +0  -1.66331345 +0
  H     4.08099397 +0   0.59291716 +0  -3.05331345 +0
  S     1.06999397 +0   0.01991716 +0  -1.44731345 +0
  N    -0.64309015 +0  -0.01197066 +0   0.86986755 +0
  H    -0.60664315 +0   0.86632186 +0   1.37302546 +0
  H    -0.37788031 +0  -0.74092094 +0   1.51966846 +0
  H    -1.60916042 +0  -0.17279994 +0   0.61665582 +0