Accuracy

rep739sys016g13pt100ab    378 rep739sys016g13pt100ab

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    #  Species Formula
   368 rep739sys015g06pt100abC6H18P2
   369 rep739sys016g02pt100abH4S
   370 rep739sys016g03pt100abC2H4S
   371 rep739sys016g04pt100abH3FS
   372 rep739sys016g05pt100abCH6S
   373 rep739sys016g07pt100abCH6S
   374 rep739sys016g08pt100abC3H6S
   375 rep739sys016g09pt100abCH5FS
   376 rep739sys016g10pt100abC2H8S
   377 rep739sys016g12pt100abC3H8S
   378 rep739sys016g13pt100ab C5H8S
   379 rep739sys016g14pt100abC3H7FS
   380 rep739sys016g15pt100abC4H10S
   381 rep739sys016g17pt100abC4H6S
   382 rep739sys016g18pt100abC6H6S
   383 rep739sys016g19pt100abC4H5FS
   384 rep739sys016g20pt100abC5H8S
   385 rep739sys017g01pt100abC6H8S
   386 rep739sys017g02pt100abC2H6S
   387 rep739sys017g03pt100abC2H4S
   388 rep739sys017g04pt100abCH6S 


  
    CHARGE=0
rep739sys016g13pt100ab
H=2.672+rep739sys016g13pt100a+rep739sys016g13pt100b 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
  C    -0.83867739 +0  -0.01561137 +0   1.13442609 +0
  C    -1.54917206 +0  -0.02820213 +0   2.09628357 +0
  H    -0.20770961 +0  -0.00386636 +0   0.28095570 +0
  H    -2.17971592 +0  -0.03908914 +0   2.95004402 +0