Accuracy

rep739sys019g15pt100ab    435 rep739sys019g15pt100ab

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    #  Species Formula
   425 rep739sys019g05pt100abCH6OS
   426 rep739sys019g06pt100abC2H8OS
   427 rep739sys019g07pt100abC6H12OS
   428 rep739sys019g08pt100abC7H10OS
   429 rep739sys019g09pt100abC4H10OS
   430 rep739sys019g10pt100abC7H10OS
   431 rep739sys019g11pt100abC8H8OS
   432 rep739sys019g12pt100abC5H8OS
   433 rep739sys019g13pt100abH4OS
   434 rep739sys019g14pt100abCH6OS
   435 rep739sys019g15pt100ab C3H8OS
   436 rep739sys019g16pt100abC4H6OS
   437 rep739sys020g01pt100abC2H7PS
   438 rep739sys020g02pt100abC3H9PS
   439 rep739sys020g03pt100abH5PS
   440 rep739sys020g04pt100abCH7PS
   441 rep739sys020g05pt100abC5H11PS
   442 rep739sys020g06pt100abC3H9PS
   443 rep739sys020g07pt100abC6H9PS
   444 rep739sys020g08pt100abC4H7PS
   445 rep739sys020g09pt100abC3H11PS 


  
    CHARGE=0
rep739sys019g15pt100ab
H=1.985+rep739sys019g15pt100a+rep739sys019g15pt100b HR=NCIA HWT=10
  H    -1.00458420 +0  -0.48631303 +0   1.93896087 +0
  H    -0.43058420 +1   0.92568697 +0   1.99096087 +0
  O    -0.51858420 +0   0.15868697 +1   1.41996087 +0
  C     0.99603722 +0  -0.30478779 +0  -2.72729843 +0
  C     0.08200346 +0  -0.37491950 +0  -3.91703362 +0
  C     2.45986240 +0  -0.40454880 +0  -3.04714459 +0
  H     0.22770142 +0  -1.32269123 +0  -4.44247996 +0
  H     2.66409587 +0  -1.34185392 +0  -3.57402104 +0
  H     0.33458714 +0   0.41319981 +0  -4.63162472 +0
  H    -0.95979393 +0  -0.28135104 +0  -3.62879733 +0
  H     3.07243252 +0  -0.35493466 +0  -2.15184225 +0
  H     2.74943334 +0   0.39964275 +0  -3.72936862 +0
  S     0.44103676 +0  -0.13495742 +0  -1.20762441 +0