REAL300030936146.mol2 42                                                        
   1       C    -0.16    -1.35     9.19      37.16       0.34    -1.01     16
   2       C     0.12     1.37     2.79     -67.92      -0.19     1.18     16
   3       C     0.11     1.10     4.94      -4.04      -0.02     1.08     16
   4       N    -0.71    -7.98     5.34     -61.17      -0.33    -8.31     16
   5       C     0.56     6.63     7.78     -12.22      -0.10     6.54     16
   6       O    -0.53    -7.36    16.33       5.35       0.09    -7.27     16
   7       C    -0.12    -1.28     5.88    -104.89      -0.62    -1.90     16
   8       C    -0.05    -0.51     9.53     -39.20      -0.37    -0.88     16
   9       C    -0.12    -1.41    10.08     -39.37      -0.40    -1.81     16
  10       C     0.28     3.74    10.27     -38.82      -0.40     3.34     16
  11       C    -0.09    -1.03     6.30    -104.37      -0.66    -1.69     16
  12       C    -0.04    -0.43     9.58     -39.23      -0.38    -0.80     16
  13       C     0.10     1.24     7.74      35.93       0.28     1.51     16
  14       O    -0.47    -8.61    15.05     -56.57      -0.85    -9.46     16
  15       O    -0.59   -11.38    18.54     -56.57      -1.05   -12.43     16
  16       N    -0.61    -8.61     2.24    -175.17      -0.39    -9.00     16
  17       C     0.09     1.12     8.22      59.84       0.49     1.61     16
  18       C     0.60    11.78     7.35     -12.48      -0.09    11.68     16
  19       O    -0.50   -11.44    15.08     -12.84      -0.19   -11.64     16
  20       C    -0.04    -0.92     6.45     -83.92      -0.54    -1.46     16
  21       N    -0.49    -9.18     7.63      24.03       0.18    -9.00     16
  22       S     0.43     8.00    24.20    -107.50      -2.60     5.40     16
  23       N    -0.58   -14.55    12.18      28.50       0.35   -14.20     16
  24       C     0.38    10.17     8.18     -17.49      -0.14    10.03     16
  25       O    -0.62   -19.71    17.66     -37.23      -0.66   -20.36     16
  26       H     0.07     0.68     8.14     -51.93      -0.42     0.25     16
  27       H     0.06     0.49     7.67     -51.93      -0.40     0.09     16
  28       H     0.07     0.48     8.14     -51.93      -0.42     0.06     16
  29       H     0.11     1.41     6.91     -51.93      -0.36     1.05     16
  30       H     0.08     0.73     6.86     -51.93      -0.36     0.38     16
  31       H     0.08     0.76     8.14     -51.93      -0.42     0.33     16
  32       H     0.41     4.87     5.89     -40.82      -0.24     4.63     16
  33       H     0.16     1.64     6.39     -52.49      -0.34     1.31     16
  34       H     0.17     1.86     8.06     -52.48      -0.42     1.43     16
  35       H     0.17     1.45     7.64     -52.49      -0.40     1.05     16
  36       H     0.07     0.73     8.14     -51.93      -0.42     0.31     16
  37       H     0.07     0.74     8.14     -51.93      -0.42     0.31     16
  38       H     0.35     5.50     9.30      45.56       0.42     5.93     16
  39       H     0.06     0.69     8.08     -51.93      -0.42     0.27     16
  40       H     0.09     1.24     5.83     -51.93      -0.30     0.94     16
  41       H     0.06     0.56     6.54     -51.93      -0.34     0.23     16
 Total:         -1.00   -36.78   368.41                 -7.96   -44.73