REAL300032568534.mol2 45                                                        
   1       C    -0.16    -1.81     9.49      37.16       0.35    -1.46     16
   2       C     0.12     1.79     2.88     -67.93      -0.20     1.59     16
   3       C     0.11     1.57     4.99      -4.05      -0.02     1.55     16
   4       N    -0.61   -10.48     2.73    -182.82      -0.50   -10.98     16
   5       C     0.10     1.31     8.73      59.85       0.52     1.84     16
   6       C     0.60    14.05     7.64     -12.48      -0.10    13.95     16
   7       O    -0.49   -13.44    15.38     -12.84      -0.20   -13.64     16
   8       C    -0.02    -0.48     6.45     -83.92      -0.54    -1.02     16
   9       N    -0.50   -10.23     7.64      24.02       0.18   -10.05     16
  10       S     0.46     9.08    24.20    -107.50      -2.60     6.48     16
  11       N    -0.57   -15.23    12.18      28.50       0.35   -14.88     16
  12       C     0.37    10.95     8.18     -17.49      -0.14    10.81     16
  13       O    -0.59   -20.16    17.66     -37.23      -0.66   -20.81     16
  14       N    -0.73    -9.75     4.52     -53.81      -0.24    -9.99     16
  15       C     0.52     8.49     7.68     -10.99      -0.08     8.41     16
  16       O    -0.52   -11.23    15.10      -8.10      -0.12   -11.36     16
  17       C    -0.16    -2.03     5.39     -27.88      -0.15    -2.18     16
  18       C     0.14     2.16     3.12     -27.98      -0.09     2.07     16
  19       O    -0.42    -9.28    13.97     -63.30      -0.88   -10.16     16
  20       O    -0.64   -14.83    18.54     -56.58      -1.05   -15.88     16
  21       C     0.23     3.25    10.27     -38.81      -0.40     2.85     16
  22       C    -0.13    -1.19    10.09     -39.33      -0.40    -1.59     16
  23       C    -0.09    -0.50    10.04     -39.59      -0.40    -0.90     16
  24       C    -0.11    -0.56    10.04     -39.48      -0.40    -0.96     16
  25       C    -0.10    -0.69    10.04     -39.63      -0.40    -1.09     16
  26       C    -0.08    -0.97     5.56    -104.35      -0.58    -1.55     16
  27       H     0.06     0.82     8.14     -51.93      -0.42     0.40     16
  28       H     0.07     0.74     8.14     -51.93      -0.42     0.31     16
  29       H     0.05     0.50     8.14     -51.93      -0.42     0.08     16
  30       H     0.10     1.92     7.57     -51.93      -0.39     1.53     16
  31       H     0.08     0.78     8.07     -51.93      -0.42     0.36     16
  32       H     0.10     1.44     7.50     -51.93      -0.39     1.05     16
  33       H     0.06     0.74     8.08     -51.92      -0.42     0.32     16
  34       H     0.09     1.44     5.83     -51.93      -0.30     1.14     16
  35       H     0.05     0.51     5.76     -51.93      -0.30     0.21     16
  36       H     0.39     3.97     6.21     -40.82      -0.25     3.72     16
  37       H     0.09     0.75     8.14     -51.93      -0.42     0.32     16
  38       H     0.10     1.27     8.14     -51.93      -0.42     0.84     16
  39       H     0.08     1.30     7.93     -51.93      -0.41     0.88     16
  40       H     0.34     7.38     9.30      45.56       0.42     7.81     16
  41       H     0.16     1.35     8.06     -52.49      -0.42     0.93     16
  42       H     0.15     0.36     8.06     -52.49      -0.42    -0.07     16
  43       H     0.14     0.25     8.06     -52.49      -0.42    -0.17     16
  44       H     0.15     0.60     8.06     -52.49      -0.42     0.18     16
 Total:         -1.00   -44.11   391.70                 -9.10   -53.21