Accuracy

rep739sys006g08pt100ab    243 rep739sys006g08pt100ab

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    #  Species Formula
   233 rep739sys005g18pt100abC7H9N
   234 rep739sys005g19pt100abC7H7N
   235 rep739sys005g20pt100abC6H9N
   236 rep739sys006g01pt100abH6N2
   237 rep739sys006g02pt100abCH4N2
   238 rep739sys006g03pt100abC2H2N2
   239 rep739sys006g04pt100abCH8N2
   240 rep739sys006g05pt100abC2H6N2
   241 rep739sys006g06pt100abC2H10N2
   242 rep739sys006g07pt100abCH6N2O2
   243 rep739sys006g08pt100ab C2H4N2O2
   244 rep739sys006g09pt100abC2H8N2O2
   245 rep739sys006g10pt100abC5H8N2
   246 rep739sys006g11pt100abC6H6N2
   247 rep739sys006g12pt100abC6H10N2
   248 rep739sys006g13pt100abC6H8N2O2
   249 rep739sys006g14pt100abC10H10N2
   250 rep739sys007g02pt100abC3H8O
   251 rep739sys007g03pt100abC5H8O
   252 rep739sys007g05pt100abC4H6O
   253 rep739sys007g06pt100abC6H6O 


  
    CHARGE=0
rep739sys006g08pt100ab
H=0.844+rep739sys006g08pt100a+rep739sys006g08pt100b HR=NCIA HWT=10
  C    -1.49805941 +0   0.00000000 +0  -1.60000000 +0
  H    -1.80851906 +1   0.01275883 +0  -2.64145716 +0
  H    -1.83572426 +0   0.89667970 +1  -1.09421550 +0
  H    -1.83493924 +0  -0.90925307 +0  -1.11612932 +0
  N     0.00000000 +0   0.00000000 +0  -1.60000000 +0
  O     0.55587982 +0  -1.08312142 +0  -1.62665747 +0
  O     0.55598129 +0   1.08362254 +0  -1.60000000 +0
  C     0.00000000 +0   0.00000000 +0   2.05545677 +0
  H     0.00092088 +0  -0.00000011 +0   3.12120306 +0
  N     0.00000000 +0   0.00000000 +0   0.91040000 +0