Accuracy

rep739sys006g11pt100ab    246 rep739sys006g11pt100ab

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    #  Species Formula
   236 rep739sys006g01pt100abH6N2
   237 rep739sys006g02pt100abCH4N2
   238 rep739sys006g03pt100abC2H2N2
   239 rep739sys006g04pt100abCH8N2
   240 rep739sys006g05pt100abC2H6N2
   241 rep739sys006g06pt100abC2H10N2
   242 rep739sys006g07pt100abCH6N2O2
   243 rep739sys006g08pt100abC2H4N2O2
   244 rep739sys006g09pt100abC2H8N2O2
   245 rep739sys006g10pt100abC5H8N2
   246 rep739sys006g11pt100ab C6H6N2
   247 rep739sys006g12pt100abC6H10N2
   248 rep739sys006g13pt100abC6H8N2O2
   249 rep739sys006g14pt100abC10H10N2
   250 rep739sys007g02pt100abC3H8O
   251 rep739sys007g03pt100abC5H8O
   252 rep739sys007g05pt100abC4H6O
   253 rep739sys007g06pt100abC6H6O
   254 rep739sys007g07pt100abC3H7OF
   255 rep739sys007g08pt100abC4H5OF
   256 rep739sys007g09pt100abC4H10O 


  
    CHARGE=0
rep739sys006g11pt100ab
H=2.326+rep739sys006g11pt100a+rep739sys006g11pt100b HR=NCIA HWT=10
  C    -0.17544669 +0  -2.00746719 +0   1.57780803 +0
  C    -0.82944669 +1  -2.99346719 +0   2.30680803 +0
  C    -2.21544669 +0  -3.05346719 +1   2.24580803 +0
  C    -2.88544669 +0  -2.12646719 +0   1.45880803 +0
  C    -2.13844669 +0  -1.17946719 +0   0.76780803 +0
  N    -0.80744669 +0  -1.11246719 +0   0.81880803 +0
  H     0.90655331 +0  -1.93346719 +0   1.60380803 +0
  H    -0.26344669 +0  -3.69346719 +0   2.90580803 +0
  H    -2.76044669 +0  -3.80646719 +0   2.79880803 +0
  H    -3.96344669 +0  -2.13346719 +0   1.37980803 +0
  H    -2.63044669 +0  -0.44146719 +0   0.14480803 +0
  C     1.46879437 +0   2.02364510 +0  -1.48946133 +0
  H     2.00642459 +0   2.76527333 +0  -2.03421568 +0
  N     0.89093668 +0   1.22749630 +0  -0.90347278 +0