Accuracy

rep739sys030g07pt100ab    523 rep739sys030g07pt100ab

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    #  Species Formula
   513 rep739sys029g07pt100abCH5Cl
   514 rep739sys029g08pt100abC3H5Cl
   515 rep739sys029g09pt100abCH4FCl
   516 rep739sys029g10pt100abC2H7Cl
   517 rep739sys030g01pt100abC7H6NCl
   518 rep739sys030g02pt100abC3H4NCl
   519 rep739sys030g03pt100abC3H2NCl
   520 rep739sys030g04pt100abC2H4NCl
   521 rep739sys030g05pt100abC7H9Cl
   522 rep739sys030g06pt100abC3H7Cl
   523 rep739sys030g07pt100ab C3H5Cl
   524 rep739sys030g08pt100abC2H7Cl
   525 rep739sys031g01pt100abCH3N2Cl
   526 rep739sys031g02pt100abHC2N2Cl
   527 rep739sys031g03pt100abC2H5N2Cl
   528 rep739sys031g04pt100abCH6NCl
   529 rep739sys031g05pt100abC2H4NCl
   530 rep739sys031g06pt100abC2H8NCl
   531 rep739sys031g07pt100abC2H3N2O2Cl
   532 rep739sys031g08pt100abC2H6NO2Cl
   533 rep739sys031g09pt100abC6H5N2Cl 


  
    CHARGE=0
rep739sys030g07pt100ab
H=2.223+rep739sys030g07pt100a+rep739sys030g07pt100b HR=NCIA HWT=10
  C    -1.79549575 +0   0.00000000 +0  -1.78000000 +0
 Cl     0.00000000 +1   0.00000000 +0  -1.78000000 +0
  H    -2.13568202 +0   1.03004238 +1  -1.78000000 +0
  H    -2.13621168 +0  -0.51377680 +0  -2.67122166 +0
  H    -2.13602844 +0  -0.51367939 +0  -0.88848614 +0
  C     0.00000000 +0   0.00000000 +0   1.39376000 +0
  C     1.19588053 +0  -0.00087391 +0   1.39376000 +0
  H    -1.06144608 +0   0.00148977 +0   1.39376000 +0
  H     2.25729974 +0  -0.00136987 +0   1.39386773 +0