Accuracy

rep739sys034g02pt100ab    550 rep739sys034g02pt100ab

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    #  Species Formula
   540 rep739sys032g06pt100abC2H7OCl
   541 rep739sys032g07pt100abCH2NOCl
   542 rep739sys032g08pt100abCH5OCl
   543 rep739sys033g01pt100abC3H5NPCl
   544 rep739sys033g02pt100abC3H8PCl
   545 rep739sys033g03pt100abCH3NPCl
   546 rep739sys033g04pt100abCH6PCl
   547 rep739sys033g05pt100abC4H9NPCl
   548 rep739sys033g06pt100abC4H12PCl
   549 rep739sys034g01pt100abCH2NSCl
   550 rep739sys034g02pt100ab C2H4NSCl
   551 rep739sys034g03pt100abCH5SCl
   552 rep739sys034g04pt100abC2H7SCl
   553 rep739sys034g05pt100abC4H6NSCl
   554 rep739sys034g06pt100abC4H9SCl
   555 rep739sys034g07pt100abC5H4NSCl
   556 rep739sys034g08pt100abC5H7SCl
   557 rep739sys035g01pt100abC2N2FCl
   558 rep739sys035g02pt100abC2H3NFCl
   559 rep739sys035g03pt100abC2H3NFCl
   560 rep739sys035g04pt100abC2H6FCl 


  
    CHARGE=0
rep739sys034g02pt100ab
H=2.248+rep739sys034g02pt100a+rep739sys034g02pt100b 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     0.56861662 +0  -0.46699034 +0   1.91666425 +0
 Cl    -0.41254353 +0   0.51360414 +0   1.05829123 +0
  N     1.26200846 +0  -1.15904861 +0   2.52282850 +0