REAL300013458601.mol2 30                                                        
   1       C    -0.12    -4.33     9.05      71.98       0.65    -3.68     15
   2       C    -0.16    -6.96     2.81     -11.54      -0.03    -7.00     15
   3       C     0.18     7.14     4.71      86.38       0.41     7.55     15
   4       N    -0.71   -20.04     5.29    -478.54      -2.53   -22.58     15
   5       C     0.71    19.62     8.33     179.06       1.49    21.11     15
   6       O    -0.59   -19.88    13.49      -3.97      -0.05   -19.93     15
   7       N    -0.65   -14.05     5.36    -312.15      -1.67   -15.73     15
   8       C     0.22     4.42     6.64      40.07       0.27     4.69     15
   9       C    -0.15    -2.41     8.58      22.02       0.19    -2.22     15
  10       C     0.02     0.13     9.83      21.91       0.22     0.35     15
  11       C    -0.12    -0.93    10.27      23.94       0.25    -0.68     15
  12       C     0.20     3.69     7.36      44.12       0.32     4.01     15
  13       C     0.15     3.46     7.33      44.51       0.33     3.78     15
  14       N    -0.46   -13.15    18.95     -42.73      -0.81   -13.96     15
  15       N    -0.30    -7.00    19.05     -43.27      -0.82    -7.83     15
  16       C     0.48    30.61     6.99      71.24       0.50    31.11     15
  17       O    -0.74   -53.49    18.00      19.07       0.34   -53.15     15
  18       O    -0.73   -51.06    17.38      19.06       0.33   -50.73     15
  19       H     0.05     1.81     8.14      -2.38      -0.02     1.79     15
  20       H     0.05     1.80     8.14      -2.38      -0.02     1.78     15
  21       H     0.09     2.39     7.18      -2.39      -0.02     2.37     15
  22       H     0.08     3.50     8.14      -2.39      -0.02     3.48     15
  23       H     0.06     2.77     8.03      -2.39      -0.02     2.75     15
  24       H     0.04     1.88     8.14      -2.38      -0.02     1.86     15
  25       H     0.41     8.75     7.68     -92.71      -0.71     8.04     15
  26       H     0.42     7.49     8.77     -92.71      -0.81     6.68     15
  27       H     0.16     3.20     5.60      -2.91      -0.02     3.18     15
  28       H     0.20    -0.28     8.06      -2.91      -0.02    -0.30     15
  29       H     0.20     0.08     8.06      -2.92      -0.02     0.06     15
 Total:         -1.00   -90.85   265.37                 -2.34   -93.18