Accuracy

rep739sys020g06pt100ab    442 rep739sys020g06pt100ab

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    #  Species Formula
   432 rep739sys019g12pt100abC5H8OS
   433 rep739sys019g13pt100abH4OS
   434 rep739sys019g14pt100abCH6OS
   435 rep739sys019g15pt100abC3H8OS
   436 rep739sys019g16pt100abC4H6OS
   437 rep739sys020g01pt100abC2H7PS
   438 rep739sys020g02pt100abC3H9PS
   439 rep739sys020g03pt100abH5PS
   440 rep739sys020g04pt100abCH7PS
   441 rep739sys020g05pt100abC5H11PS
   442 rep739sys020g06pt100ab C3H9PS
   443 rep739sys020g07pt100abC6H9PS
   444 rep739sys020g08pt100abC4H7PS
   445 rep739sys020g09pt100abC3H11PS
   446 rep739sys020g10pt100abC4H13PS
   447 rep739sys020g11pt100abC6H15PS
   448 rep739sys020g12pt100abC7H13PS
   449 rep739sys021g01pt100abH4S2
   450 rep739sys021g02pt100abCH6S2
   451 rep739sys021g03pt100abC2H8S2
   452 rep739sys021g04pt100abC3H8S2 


  
    CHARGE=0
rep739sys020g06pt100ab
H=2.411+rep739sys020g06pt100a+rep739sys020g06pt100b 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
  H    -1.69242244 +0   1.06082875 +0   1.45619352 +0
  H    -1.83668197 +0  -0.99526166 +0   1.32049756 +0
  H    -0.33154340 +0  -0.13723772 +0   2.44559079 +0
  P    -0.83068684 +0  -0.01546263 +0   1.12361778 +0