REAL300032593997.mol2 45                                                        
   1       C     0.09     1.37     9.19      59.85       0.55     1.92     16
   2       N    -0.62   -10.86     2.87    -182.82      -0.53   -11.38     16
   3       C     0.13     1.79     5.34      -4.04      -0.02     1.76     16
   4       C    -0.15    -1.85     5.65     -26.74      -0.15    -2.00     16
   5       C     0.12     1.51     5.67      -4.04      -0.02     1.48     16
   6       N    -0.73    -8.21     5.56     -60.29      -0.33    -8.54     16
   7       C     0.52     6.80     7.71     -10.98      -0.08     6.71     16
   8       O    -0.53    -9.37    15.44      -8.08      -0.12    -9.49     16
   9       C    -0.16    -1.51     5.39     -27.88      -0.15    -1.66     16
  10       C     0.13     1.53     3.12     -27.97      -0.09     1.45     16
  11       O    -0.40    -6.77    13.97     -63.29      -0.88    -7.66     16
  12       O    -0.61   -10.50    18.54     -56.58      -1.05   -11.55     16
  13       C     0.24     2.31    10.27     -38.81      -0.40     1.91     16
  14       C    -0.12    -0.70    10.09     -39.33      -0.40    -1.10     16
  15       C    -0.08    -0.20    10.04     -39.59      -0.40    -0.60     16
  16       C    -0.11    -0.21    10.04     -39.47      -0.40    -0.61     16
  17       C    -0.10    -0.35    10.04     -39.63      -0.40    -0.75     16
  18       C    -0.08    -0.62     5.56    -104.35      -0.58    -1.20     16
  19       C     0.60    14.22     7.64     -12.48      -0.10    14.12     16
  20       O    -0.50   -13.69    15.38     -12.84      -0.20   -13.89     16
  21       C    -0.04    -1.03     6.45     -83.92      -0.54    -1.57     16
  22       N    -0.49   -10.48     7.63      24.03       0.18   -10.30     16
  23       S     0.41     8.42    24.20    -107.50      -2.60     5.81     16
  24       N    -0.59   -16.17    12.18      28.50       0.35   -15.82     16
  25       C     0.38    11.42     8.18     -17.49      -0.14    11.28     16
  26       O    -0.63   -22.30    17.66     -37.20      -0.66   -22.96     16
  27       H     0.05     0.77     8.08     -51.93      -0.42     0.35     16
  28       H     0.09     1.41     5.83     -51.93      -0.30     1.11     16
  29       H     0.06     0.61     8.03     -51.93      -0.42     0.19     16
  30       H     0.09     1.37     7.50     -51.93      -0.39     0.98     16
  31       H     0.08     0.86     8.07     -51.93      -0.42     0.44     16
  32       H     0.07     0.74     8.14     -51.93      -0.42     0.32     16
  33       H     0.08     1.19     8.14     -51.93      -0.42     0.76     16
  34       H     0.07     1.01     8.14     -51.93      -0.42     0.59     16
  35       H     0.07     0.78     8.14     -51.93      -0.42     0.36     16
  36       H     0.40     3.40     8.47     -40.82      -0.35     3.06     16
  37       H     0.10     0.52     8.14     -51.93      -0.42     0.10     16
  38       H     0.10     0.94     8.14     -51.93      -0.42     0.52     16
  39       H     0.09     1.09     7.93     -51.93      -0.41     0.68     16
  40       H     0.35     5.31     9.30      45.56       0.42     5.73     16
  41       H     0.16     0.75     8.06     -52.48      -0.42     0.33     16
  42       H     0.16    -0.10     8.06     -52.49      -0.42    -0.52     16
  43       H     0.15    -0.13     8.06     -52.49      -0.42    -0.56     16
  44       H     0.16     0.16     8.06     -52.49      -0.42    -0.26     16
 Total:         -1.00   -44.76   398.14                 -9.67   -54.43