REAL300031394297.mol2 43                                                        
   1       C    -0.14    -1.04     9.16      37.16       0.34    -0.70     16
   2       C    -0.11    -0.92     3.16     -88.78      -0.28    -1.20     16
   3       H     0.10     0.68     7.99     -51.93      -0.42     0.27     16
   4       C     0.12     1.04     6.48      -3.06      -0.02     1.02     16
   5       N    -0.61    -6.84     3.33    -171.62      -0.57    -7.41     16
   6       C     0.59     7.35     7.64     -12.33      -0.09     7.26     16
   7       O    -0.53    -7.59    16.98       5.32       0.09    -7.50     16
   8       C    -0.11    -1.26     5.70    -104.97      -0.60    -1.86     16
   9       C    -0.05    -0.50     9.59     -39.09      -0.37    -0.88     16
  10       C    -0.11    -1.05    10.02     -39.68      -0.40    -1.44     16
  11       C    -0.06    -0.82     6.31    -104.21      -0.66    -1.48     16
  12       C     0.24     4.00    10.26     -38.85      -0.40     3.60     16
  13       C    -0.11    -1.52     7.98     -38.92      -0.31    -1.83     16
  14       O    -0.62   -14.95    18.54     -56.57      -1.05   -16.00     16
  15       O    -0.50   -11.01    15.05     -56.57      -0.85   -11.86     16
  16       C     0.10     1.51     7.74      35.94       0.28     1.79     16
  17       C     0.07     0.84     4.71      -2.53      -0.01     0.83     16
  18       C     0.14     1.73     2.77     -65.78      -0.18     1.55     16
  19       H     0.11     1.47     7.63     -51.93      -0.40     1.08     16
  20       N    -0.71   -10.37     5.23     -52.78      -0.28   -10.64     16
  21       C     0.60    12.45     7.81     -12.48      -0.10    12.35     16
  22       O    -0.49   -11.99    15.47     -13.01      -0.20   -12.19     16
  23       C    -0.02    -0.40     6.69     -83.92      -0.56    -0.97     16
  24       N    -0.51    -9.59    10.83      24.02       0.26    -9.33     16
  25       S     0.49     8.89    24.20    -107.50      -2.60     6.29     16
  26       N    -0.57   -13.97    12.18      28.49       0.35   -13.62     16
  27       C     0.37    10.05     8.19     -17.49      -0.14     9.91     16
  28       O    -0.57   -18.28    17.64     -37.38      -0.66   -18.94     16
  29       H     0.07     0.55     8.14     -51.93      -0.42     0.13     16
  30       H     0.06     0.37     8.14     -51.93      -0.42    -0.05     16
  31       H     0.06     0.47     8.07     -51.93      -0.42     0.05     16
  32       H     0.08     0.65     8.14     -51.93      -0.42     0.23     16
  33       H     0.08     0.68     7.77     -51.93      -0.40     0.28     16
  34       H     0.16     1.21     7.87     -52.49      -0.41     0.80     16
  35       H     0.16     0.91     8.06     -52.49      -0.42     0.48     16
  36       H     0.17     2.37     4.56     -52.49      -0.24     2.13     16
  37       H     0.34     7.30     9.30      45.56       0.42     7.73     16
  38       H     0.06     0.83     8.14     -51.93      -0.42     0.41     16
  39       H     0.06     0.76     8.14     -51.93      -0.42     0.34     16
  40       H     0.10     1.38     6.16     -51.93      -0.32     1.06     16
  41       H     0.08     0.99     7.29     -51.92      -0.38     0.61     16
  42       H     0.41     5.09     8.00     -40.82      -0.33     4.76     16
 Total:         -1.00   -38.52   377.07                 -8.76   -47.29