Accuracy

rep739sys017g05pt100ab    389 rep739sys017g05pt100ab

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    #  Species Formula
   379 rep739sys016g14pt100abC3H7FS
   380 rep739sys016g15pt100abC4H10S
   381 rep739sys016g17pt100abC4H6S
   382 rep739sys016g18pt100abC6H6S
   383 rep739sys016g19pt100abC4H5FS
   384 rep739sys016g20pt100abC5H8S
   385 rep739sys017g01pt100abC6H8S
   386 rep739sys017g02pt100abC2H6S
   387 rep739sys017g03pt100abC2H4S
   388 rep739sys017g04pt100abCH6S
   389 rep739sys017g05pt100ab C7H10S
   390 rep739sys017g06pt100abC3H8S
   391 rep739sys017g07pt100abC3H6S
   392 rep739sys017g08pt100abC2H8S
   393 rep739sys017g09pt100abC9H12S
   394 rep739sys017g10pt100abC5H10S
   395 rep739sys017g11pt100abC5H8S
   396 rep739sys017g12pt100abC4H10S
   397 rep739sys017g13pt100abC10H10S
   398 rep739sys017g14pt100abC6H8S
   399 rep739sys017g15pt100abC6H6S 


  
    CHARGE=0
rep739sys017g05pt100ab
H=2.529+rep739sys017g05pt100a+rep739sys017g05pt100b HR=NCIA HWT=10
  C     0.17069249 +0  -0.41561903 +0  -3.27212031 +0
  H    -0.26030751 +1  -1.29361903 +0  -3.74412031 +0
  H     1.49569249 +0  -1.71261903 +1  -1.75112031 +0
  H     1.03669249 +0  -0.07161903 +0  -3.83212031 +0
  H    -0.57430751 +0   0.37638097 +0  -3.25812031 +0
  S     0.59569249 +0  -0.74161903 +0  -1.52812031 +0
  C    -0.39904778 +0   0.49680235 +0   1.02367082 +0
  C    -0.85641496 +0  -0.74701662 +0   1.44902320 +0
  C    -0.01913164 +0  -1.58227137 +0   2.18077462 +0
  C     1.27463567 +0  -1.17473570 +0   2.48677104 +0
  C     1.73161757 +0   0.06808141 +0   2.06233944 +0
  C     0.89430693 +0   0.90433574 +0   1.33057815 +0
  H    -1.05046707 +0   1.14666333 +0   0.45468522 +0
  H    -1.86265197 +0  -1.06299957 +0   1.20982066 +0
  H    -0.37483255 +0  -2.54914385 +0   2.51015506 +0
  H     1.92605496 +0  -1.82459668 +0   3.05575663 +0
  H     2.73823986 +0   0.38506622 +0   2.30062120 +0
  H     1.24859943 +0   1.87115258 +0   0.99946182 +0