REAL300033761693.mol2 43                                                        
   1       C    -0.14    -0.98     8.86      37.15       0.33    -0.65     16
   2       C    -0.11    -0.77     3.53     -88.21      -0.31    -1.08     16
   3       H     0.10     0.57     8.14     -51.93      -0.42     0.14     16
   4       C     0.11     0.88     6.35      -2.27      -0.01     0.87     16
   5       N    -0.61    -5.64     3.33    -175.60      -0.58    -6.23     16
   6       C     0.58     6.29     7.81     -12.22      -0.10     6.19     16
   7       O    -0.53    -7.10    16.66       5.35       0.09    -7.01     16
   8       C    -0.12    -1.12     5.88    -104.89      -0.62    -1.74     16
   9       C    -0.09    -0.78     8.59     -39.20      -0.34    -1.12     16
  10       C    -0.12    -1.22    10.08     -39.37      -0.40    -1.62     16
  11       C     0.28     3.43    10.27     -38.82      -0.40     3.03     16
  12       C    -0.09    -0.96     6.30    -104.38      -0.66    -1.62     16
  13       C    -0.04    -0.39     9.58     -39.23      -0.38    -0.77     16
  14       C     0.10     1.16     7.74      35.93       0.28     1.44     16
  15       O    -0.47    -8.20    15.05     -56.57      -0.85    -9.06     16
  16       O    -0.59   -10.73    18.54     -56.57      -1.05   -11.78     16
  17       C     0.07     0.59     4.61      -3.06      -0.01     0.57     16
  18       C     0.14     1.38     3.04     -66.09      -0.20     1.18     16
  19       H     0.12     1.22     7.62     -51.93      -0.40     0.83     16
  20       N    -0.72    -9.64     4.51     -53.07      -0.24    -9.88     16
  21       C     0.61    11.91     7.81     -12.48      -0.10    11.81     16
  22       O    -0.50   -11.40    15.40     -13.00      -0.20   -11.60     16
  23       C    -0.04    -0.95     6.69     -83.92      -0.56    -1.51     16
  24       N    -0.50    -9.73    10.83      24.02       0.26    -9.47     16
  25       S     0.44     8.37    24.20    -107.50      -2.60     5.77     16
  26       N    -0.59   -14.96    12.18      28.49       0.35   -14.61     16
  27       C     0.38    10.45     8.19     -17.49      -0.14    10.31     16
  28       O    -0.62   -20.29    17.64     -37.39      -0.66   -20.94     16
  29       H     0.07     0.53     8.14     -51.93      -0.42     0.11     16
  30       H     0.06     0.35     8.14     -51.93      -0.42    -0.07     16
  31       H     0.06     0.50     6.44     -51.93      -0.33     0.16     16
  32       H     0.09     0.67     8.09     -51.93      -0.42     0.25     16
  33       H     0.08     0.64     8.00     -51.93      -0.42     0.23     16
  34       H     0.20     1.52     2.74     -58.14      -0.16     1.36     16
  35       H     0.17     1.51     8.06     -52.49      -0.42     1.09     16
  36       H     0.17     1.34     7.66     -52.49      -0.40     0.93     16
  37       H     0.07     0.72     8.14     -51.92      -0.42     0.29     16
  38       H     0.07     0.69     8.14     -51.93      -0.42     0.26     16
  39       H     0.35     5.21     9.30      45.56       0.42     5.63     16
  40       H     0.09     0.64     6.65     -51.93      -0.35     0.30     16
  41       H     0.09     0.95     6.72     -51.93      -0.35     0.60     16
  42       H     0.41     5.02     6.50     -40.82      -0.27     4.75     16
 Total:         -1.00   -38.36   372.15                 -8.69   -47.05