REAL300031975098.mol2 42                                                        
   1       C    -0.16    -2.06     9.48      37.16       0.35    -1.71     16
   2       C     0.13     1.83     2.73     -67.93      -0.19     1.64     16
   3       C     0.12     1.41     5.23      -4.05      -0.02     1.39     16
   4       N    -0.73    -9.05     5.39     -60.30      -0.32    -9.38     16
   5       C     0.52     7.13     7.71     -10.98      -0.08     7.04     16
   6       O    -0.53    -9.30    15.42      -8.78      -0.14    -9.44     16
   7       C    -0.16    -1.71     5.39     -27.88      -0.15    -1.86     16
   8       C     0.13     1.58     3.12     -27.98      -0.09     1.49     16
   9       O    -0.39    -6.54    13.93     -63.50      -0.88    -7.42     16
  10       O    -0.60   -10.20    18.54     -56.57      -1.05   -11.25     16
  11       C     0.24     2.38    10.28     -38.81      -0.40     1.98     16
  12       C    -0.12    -0.74    10.09     -39.33      -0.40    -1.13     16
  13       C    -0.08    -0.24    10.04     -39.58      -0.40    -0.64     16
  14       C    -0.11    -0.30    10.04     -39.47      -0.40    -0.70     16
  15       C    -0.09    -0.43    10.04     -39.63      -0.40    -0.83     16
  16       C    -0.08    -0.65     5.56    -104.35      -0.58    -1.23     16
  17       N    -0.73   -11.96     4.51     -54.86      -0.25   -12.21     16
  18       C     0.60    13.62     7.77     -12.48      -0.10    13.52     16
  19       O    -0.50   -13.16    15.38     -13.00      -0.20   -13.36     16
  20       C    -0.05    -1.14     6.69     -83.92      -0.56    -1.70     16
  21       N    -0.50   -10.59    10.83      24.03       0.26   -10.33     16
  22       S     0.41     8.42    24.20    -107.50      -2.60     5.82     16
  23       N    -0.59   -16.18    12.18      28.49       0.35   -15.84     16
  24       C     0.38    11.32     8.19     -17.49      -0.14    11.18     16
  25       O    -0.64   -22.40    17.64     -37.40      -0.66   -23.06     16
  26       H     0.06     0.70     8.14     -51.93      -0.42     0.28     16
  27       H     0.07     0.71     8.14     -51.93      -0.42     0.29     16
  28       H     0.07     1.08     8.14     -51.93      -0.42     0.66     16
  29       H     0.09     1.44     7.58     -51.93      -0.39     1.05     16
  30       H     0.07     0.89     8.14     -51.93      -0.42     0.47     16
  31       H     0.08     1.00     8.14     -51.93      -0.42     0.57     16
  32       H     0.40     4.76     8.14     -40.82      -0.33     4.43     16
  33       H     0.10     1.04     8.14     -51.93      -0.42     0.62     16
  34       H     0.10     0.74     8.14     -51.93      -0.42     0.32     16
  35       H     0.10     1.17     7.95     -51.93      -0.41     0.76     16
  36       H     0.35     5.07     9.30      45.56       0.42     5.49     16
  37       H     0.16     0.77     8.06     -52.49      -0.42     0.35     16
  38       H     0.16    -0.02     8.06     -52.49      -0.42    -0.44     16
  39       H     0.15     0.02     8.06     -52.48      -0.42    -0.40     16
  40       H     0.16     0.40     8.06     -52.49      -0.42    -0.02     16
  41       H     0.40     6.10     8.09     -40.82      -0.33     5.77     16
 Total:         -1.00   -43.07   380.68                 -9.00   -52.07