REAL300013458654.mol2 33                                                        
   1       C    -0.15    -3.69     9.48      71.98       0.68    -3.01     16
   2       C     0.17     4.71     2.57      44.99       0.12     4.82     16
   3       C    -0.09    -3.35     4.04      30.60       0.12    -3.23     16
   4       C    -0.16    -7.34     5.67      29.85       0.17    -7.17     16
   5       C     0.46    29.95     8.05      71.24       0.57    30.53     16
   6       O    -0.73   -51.22    16.88      19.07       0.32   -50.90     16
   7       O    -0.75   -55.29    18.00      19.03       0.34   -54.95     16
   8       N    -0.72   -17.91     4.53    -457.82      -2.08   -19.98     16
   9       C     0.71    17.40     8.34     179.06       1.49    18.90     16
  10       O    -0.59   -16.26    13.40      -3.97      -0.05   -16.32     16
  11       N    -0.66   -13.78     5.34    -312.15      -1.67   -15.45     16
  12       C     0.20     3.86     6.51      40.06       0.26     4.12     16
  13       C    -0.11    -1.56     8.55      22.02       0.19    -1.37     16
  14       C     0.00     0.01     9.83      21.91       0.22     0.22     16
  15       C    -0.10    -0.73    10.27      23.94       0.25    -0.49     16
  16       C     0.19     3.56     7.36      44.12       0.32     3.89     16
  17       C     0.16     3.60     7.34      44.50       0.33     3.93     16
  18       N    -0.45   -12.94    19.00     -42.73      -0.81   -13.75     16
  19       N    -0.33    -7.92    19.05     -43.27      -0.82    -8.75     16
  20       H     0.06     1.42     8.14      -2.39      -0.02     1.40     16
  21       H     0.08     1.73     8.14      -2.39      -0.02     1.71     16
  22       H     0.06     1.41     8.14      -2.38      -0.02     1.39     16
  23       H     0.09     2.54     7.58      -2.38      -0.02     2.52     16
  24       H     0.06     2.33     8.10      -2.39      -0.02     2.31     16
  25       H     0.07     2.79     8.10      -2.39      -0.02     2.77     16
  26       H     0.07     3.13     8.14      -2.39      -0.02     3.11     16
  27       H     0.08     3.19     7.75      -2.39      -0.02     3.18     16
  28       H     0.41     9.12     8.62     -92.71      -0.80     8.32     16
  29       H     0.42     7.80     8.84     -92.71      -0.82     6.98     16
  30       H     0.16     2.60     6.03      -2.91      -0.02     2.59     16
  31       H     0.20    -0.70     8.06      -2.91      -0.02    -0.73     16
  32       H     0.20    -0.04     8.06      -2.91      -0.02    -0.06     16
 Total:         -1.00   -91.58   287.93                 -1.88   -93.46