REAL300033129728.mol2 42                                                        
   1       C    -0.16    -2.02     9.48      37.16       0.35    -1.67     16
   2       C     0.13     1.80     2.73     -67.93      -0.19     1.61     16
   3       H     0.09     1.37     7.58     -51.93      -0.39     0.98     16
   4       C     0.11     1.40     5.23      -4.04      -0.02     1.38     16
   5       N    -0.73    -9.15     5.39     -60.29      -0.32    -9.47     16
   6       C     0.52     7.34     7.71     -10.99      -0.08     7.26     16
   7       O    -0.53    -9.54    15.44      -8.08      -0.12    -9.66     16
   8       C    -0.16    -1.80     5.39     -27.88      -0.15    -1.95     16
   9       C     0.14     1.74     3.12     -27.98      -0.09     1.65     16
  10       O    -0.40    -7.30    13.97     -63.29      -0.88    -8.19     16
  11       O    -0.62   -11.47    18.54     -56.58      -1.05   -12.52     16
  12       C     0.24     2.66    10.27     -38.81      -0.40     2.27     16
  13       C    -0.12    -0.88    10.09     -39.33      -0.40    -1.27     16
  14       C    -0.08    -0.32    10.04     -39.59      -0.40    -0.72     16
  15       C    -0.11    -0.38    10.04     -39.47      -0.40    -0.78     16
  16       C    -0.10    -0.51    10.04     -39.63      -0.40    -0.91     16
  17       C    -0.08    -0.75     5.57    -104.36      -0.58    -1.33     16
  18       N    -0.73   -11.96     4.51     -54.86      -0.25   -12.20     16
  19       C     0.60    13.38     7.77     -12.48      -0.10    13.28     16
  20       O    -0.50   -12.80    15.38     -13.00      -0.20   -13.00     16
  21       C    -0.04    -0.95     6.69     -83.92      -0.56    -1.51     16
  22       N    -0.50   -10.66    10.83      24.02       0.26   -10.40     16
  23       S     0.44     8.96    24.20    -107.50      -2.60     6.36     16
  24       N    -0.59   -15.68    12.18      28.50       0.35   -15.33     16
  25       C     0.38    10.98     8.19     -17.49      -0.14    10.83     16
  26       O    -0.62   -21.10    17.64     -37.35      -0.66   -21.76     16
  27       H     0.07     1.06     8.14     -51.93      -0.42     0.63     16
  28       H     0.07     0.68     8.14     -51.92      -0.42     0.26     16
  29       H     0.06     0.71     8.14     -51.93      -0.42     0.29     16
  30       H     0.07     0.95     8.14     -51.93      -0.42     0.52     16
  31       H     0.08     0.93     8.14     -51.93      -0.42     0.51     16
  32       H     0.40     4.76     8.14     -40.82      -0.33     4.42     16
  33       H     0.10     0.73     8.14     -51.93      -0.42     0.31     16
  34       H     0.10     1.15     8.14     -51.93      -0.42     0.73     16
  35       H     0.09     1.17     7.93     -51.93      -0.41     0.76     16
  36       H     0.34     5.62     9.30      45.56       0.42     6.04     16
  37       H     0.16     0.96     8.06     -52.48      -0.42     0.53     16
  38       H     0.16     0.11     8.06     -52.49      -0.42    -0.31     16
  39       H     0.15     0.10     8.06     -52.49      -0.42    -0.32     16
  40       H     0.16     0.45     8.06     -52.48      -0.42     0.02     16
  41       H     0.41     6.35     8.09     -40.82      -0.33     6.02     16
 Total:         -1.00   -41.89   380.71                 -8.99   -50.88