REAL300032971899.mol2 45                                                        
   1       C    -0.16    -1.53     9.48      37.16       0.35    -1.17     16
   2       C     0.15     1.51     2.58     -67.93      -0.17     1.34     16
   3       H     0.09     1.14     7.58     -51.93      -0.39     0.75     16
   4       C    -0.14    -1.36     4.87     -26.73      -0.13    -1.49     16
   5       C     0.12     1.75     5.56      -4.04      -0.02     1.73     16
   6       N    -0.73   -12.91     5.55     -61.36      -0.34   -13.25     16
   7       C     0.60    14.71     7.81     -12.48      -0.10    14.61     16
   8       O    -0.50   -14.21    15.72     -13.00      -0.20   -14.42     16
   9       C    -0.05    -1.39     6.69     -83.92      -0.56    -1.95     16
  10       N    -0.50   -11.41    10.83      24.02       0.26   -11.15     16
  11       S     0.39     8.65    24.20    -107.50      -2.60     6.05     16
  12       N    -0.60   -17.30    12.18      28.49       0.35   -16.96     16
  13       C     0.38    12.07     8.19     -17.49      -0.14    11.92     16
  14       O    -0.66   -24.08    17.64     -37.36      -0.66   -24.73     16
  15       N    -0.73    -7.20     4.53     -53.80      -0.24    -7.44     16
  16       C     0.52     6.30     7.68     -10.98      -0.08     6.22     16
  17       O    -0.53    -8.67    15.09      -8.78      -0.13    -8.80     16
  18       C    -0.16    -1.44     5.39     -27.88      -0.15    -1.59     16
  19       C     0.13     1.38     3.12     -27.97      -0.09     1.29     16
  20       O    -0.38    -5.76    13.93     -63.49      -0.88    -6.65     16
  21       O    -0.59    -8.95    18.54     -56.57      -1.05   -10.00     16
  22       C     0.24     2.05    10.28     -38.81      -0.40     1.65     16
  23       C    -0.12    -0.58    10.09     -39.33      -0.40    -0.97     16
  24       C    -0.08    -0.15    10.04     -39.59      -0.40    -0.55     16
  25       C    -0.10    -0.20    10.04     -39.48      -0.40    -0.60     16
  26       C    -0.09    -0.34    10.04     -39.63      -0.40    -0.74     16
  27       C    -0.08    -0.54     5.57    -104.35      -0.58    -1.12     16
  28       H     0.07     0.56     8.14     -51.93      -0.42     0.13     16
  29       H     0.06     0.73     8.14     -51.92      -0.42     0.30     16
  30       H     0.06     0.48     8.14     -51.93      -0.42     0.06     16
  31       H     0.08     0.64     8.14     -51.93      -0.42     0.22     16
  32       H     0.09     0.79     8.14     -51.93      -0.42     0.37     16
  33       H     0.07     1.02     8.14     -51.93      -0.42     0.60     16
  34       H     0.06     0.92     7.75     -51.93      -0.40     0.52     16
  35       H     0.40     6.30     7.96     -40.82      -0.32     5.98     16
  36       H     0.40     3.01     8.60     -40.82      -0.35     2.66     16
  37       H     0.10     0.61     8.14     -51.92      -0.42     0.19     16
  38       H     0.10     0.79     8.14     -51.93      -0.42     0.37     16
  39       H     0.10     1.17     7.95     -51.93      -0.41     0.75     16
  40       H     0.35     4.47     9.30      45.56       0.42     4.90     16
  41       H     0.16     0.56     8.06     -52.49      -0.42     0.14     16
  42       H     0.16    -0.18     8.06     -52.49      -0.42    -0.60     16
  43       H     0.15    -0.08     8.06     -52.49      -0.42    -0.50     16
  44       H     0.16     0.33     8.06     -52.49      -0.42    -0.10     16
 Total:         -1.00   -46.35   402.13                 -9.65   -56.00