REAL300032574898.mol2 45                                                        
   1       C    -0.16    -2.25     9.48      37.16       0.35    -1.90     16
   2       C     0.13     2.03     2.88     -67.93      -0.20     1.83     16
   3       C     0.11     1.42     5.05      -4.04      -0.02     1.39     16
   4       N    -0.62    -8.16     2.73    -181.57      -0.50    -8.66     16
   5       C     0.08     0.78     9.86      59.84       0.59     1.37     16
   6       C     0.52     8.31     7.55     -10.99      -0.08     8.23     16
   7       O    -0.52   -10.44    15.00      -8.81      -0.13   -10.57     16
   8       C    -0.16    -2.03     3.94     -27.88      -0.11    -2.14     16
   9       C     0.14     2.05     3.12     -27.97      -0.09     1.96     16
  10       O    -0.41    -8.75    13.93     -63.50      -0.88    -9.64     16
  11       O    -0.62   -13.78    18.54     -56.57      -1.05   -14.83     16
  12       C     0.24     3.18    10.28     -38.81      -0.40     2.78     16
  13       C    -0.13    -1.14    10.09     -39.33      -0.40    -1.54     16
  14       C    -0.09    -0.47    10.04     -39.59      -0.40    -0.87     16
  15       C    -0.11    -0.52    10.04     -39.48      -0.40    -0.92     16
  16       C    -0.10    -0.65    10.04     -39.63      -0.40    -1.04     16
  17       C    -0.08    -0.92     5.56    -104.36      -0.58    -1.50     16
  18       N    -0.72   -12.96     4.52     -54.86      -0.25   -13.21     16
  19       C     0.60    14.51     7.77     -12.48      -0.10    14.41     16
  20       O    -0.49   -14.18    15.38     -13.00      -0.20   -14.38     16
  21       C    -0.03    -0.65     6.69     -83.92      -0.56    -1.21     16
  22       N    -0.51   -10.59    10.83      24.02       0.26   -10.33     16
  23       S     0.44     8.84    24.20    -107.50      -2.60     6.24     16
  24       N    -0.58   -15.65    12.18      28.50       0.35   -15.30     16
  25       C     0.38    11.19     8.19     -17.49      -0.14    11.04     16
  26       O    -0.60   -21.23    17.64     -37.38      -0.66   -21.89     16
  27       H     0.07     0.80     8.14     -51.93      -0.42     0.37     16
  28       H     0.07     1.14     8.14     -51.93      -0.42     0.72     16
  29       H     0.06     0.67     8.14     -51.93      -0.42     0.24     16
  30       H     0.09     1.94     7.58     -51.93      -0.39     1.55     16
  31       H     0.08     0.76     8.07     -51.93      -0.42     0.34     16
  32       H     0.10     1.26     7.42     -51.93      -0.39     0.87     16
  33       H     0.06     0.40     8.14     -51.93      -0.42    -0.02     16
  34       H     0.07     0.76     5.62     -51.93      -0.29     0.47     16
  35       H     0.07     0.74     6.44     -51.93      -0.33     0.40     16
  36       H     0.10     1.38     7.40     -51.93      -0.38     1.00     16
  37       H     0.09     0.78     8.11     -51.93      -0.42     0.36     16
  38       H     0.09     1.26     7.95     -51.93      -0.41     0.84     16
  39       H     0.34     7.15     9.30      45.56       0.42     7.57     16
  40       H     0.16     1.32     8.06     -52.49      -0.42     0.89     16
  41       H     0.16     0.33     8.06     -52.48      -0.42    -0.09     16
  42       H     0.15     0.22     8.06     -52.48      -0.42    -0.20     16
  43       H     0.15     0.55     8.06     -52.49      -0.42     0.13     16
  44       H     0.40     6.14     5.62     -40.82      -0.23     5.91     16
 Total:         -1.00   -44.48   393.86                 -8.88   -53.36