Accuracy

rep739sys019g02pt100ab    422 rep739sys019g02pt100ab

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    #  Species Formula
   412 rep739sys018g12pt100abC4H7NS
   413 rep739sys018g13pt100abC4H11NS
   414 rep739sys018g14pt100abC4H9NO2S
   415 rep739sys018g15pt100abC8H11NS
   416 rep739sys018g16pt100abC4H7NS
   417 rep739sys018g17pt100abC5H5NS
   418 rep739sys018g18pt100abC5H9NS
   419 rep739sys018g19pt100abC5H7NO2S
   420 rep739sys018g20pt100abC9H9NS
   421 rep739sys019g01pt100abC3H8OS
   422 rep739sys019g02pt100ab C4H6OS
   423 rep739sys019g03pt100abC4H10OS
   424 rep739sys019g04pt100abC5H8OS
   425 rep739sys019g05pt100abCH6OS
   426 rep739sys019g06pt100abC2H8OS
   427 rep739sys019g07pt100abC6H12OS
   428 rep739sys019g08pt100abC7H10OS
   429 rep739sys019g09pt100abC4H10OS
   430 rep739sys019g10pt100abC7H10OS
   431 rep739sys019g11pt100abC8H8OS
   432 rep739sys019g12pt100abC5H8OS 


  
    CHARGE=0
rep739sys019g02pt100ab
H=2.151+rep739sys019g02pt100a+rep739sys019g02pt100b HR=NCIA HWT=10
  H     0.88017273 +0  -2.75418982 +0   0.12263244 +0
  H     0.11717273 +1  -2.39518982 +0  -1.62136756 +0
  S     0.32917273 +0  -1.69918982 +1  -0.49436756 +0
  C    -1.38463884 +0   1.44813444 +0   0.62870211 +0
  C    -1.25783939 +0   2.76017743 +0   0.93980511 +0
  C     0.12731158 +0   3.08036132 +0   0.76147381 +0
  C     0.72866055 +0   1.93662421 +0   0.35612108 +0
  H     1.74154563 +0   1.68312367 +0   0.10180769 +0
  H     0.60227491 +0   4.03283015 +0   0.91584986 +0
  H    -2.21598913 +0   0.76836973 +0   0.61087932 +0
  H    -2.04536003 +0   3.42046928 +0   1.25622085 +0
  O    -0.17961127 +0   0.92715348 +0   0.26974891 +0