REAL300020169934.mol2 41                                                        
   1       C    -0.11    -1.35    10.76     113.37       1.22    -0.13     16
   2       S    -0.32    -7.29    22.38     -56.49      -1.26    -8.56     16
   3       C    -0.06    -1.44     5.83      71.98       0.42    -1.02     16
   4       C    -0.08    -2.89     4.74      30.59       0.15    -2.75     16
   5       C     0.27    11.93     2.51      44.24       0.11    12.04     16
   6       H     0.08     3.81     7.58      -2.39      -0.02     3.80     16
   7       N    -0.70   -24.76     4.52    -446.10      -2.01   -26.77     16
   8       C     0.51    19.56     7.67      87.66       0.67    20.23     16
   9       O    -0.58   -30.30    15.09      10.67       0.16   -30.14     16
  10       C    -0.14    -3.62     5.39      29.85       0.16    -3.46     16
  11       C     0.11     3.22     3.12      29.79       0.09     3.31     16
  12       O    -0.46   -22.79    13.93    -121.96      -1.70   -24.49     16
  13       O    -0.81   -45.04    18.54    -128.58      -2.38   -47.43     16
  14       C     0.26     5.93    10.28      22.77       0.23     6.16     16
  15       C    -0.12    -1.19    10.09      22.43       0.23    -0.96     16
  16       C    -0.04     0.15    10.04      22.27       0.22     0.38     16
  17       C    -0.06     0.45    10.04      22.34       0.22     0.68     16
  18       C    -0.05     0.04    10.04      22.24       0.22     0.26     16
  19       C    -0.07    -1.15     5.57     -19.69      -0.11    -1.26     16
  20       C     0.06     3.33     7.16     138.59       0.99     4.32     16
  21       N    -0.39   -24.69    12.43     -51.29      -0.64   -25.33     16
  22       N    -0.22   -15.62    13.47      37.02       0.50   -15.12     16
  23       N    -0.22   -16.06    13.47      37.02       0.50   -15.56     16
  24       N    -0.41   -27.88    12.43     -51.29      -0.64   -28.51     16
  25       H     0.09     0.87     8.14      -2.39      -0.02     0.85     16
  26       H     0.11     1.17     8.14      -2.39      -0.02     1.15     16
  27       H     0.08     0.98     8.14      -2.39      -0.02     0.96     16
  28       H     0.09     2.02     8.14      -2.39      -0.02     2.00     16
  29       H     0.11     1.99     7.75      -2.39      -0.02     1.97     16
  30       H     0.08     2.78     8.14      -2.39      -0.02     2.76     16
  31       H     0.06     2.51     8.14      -2.39      -0.02     2.49     16
  32       H     0.42    11.17     8.60     -92.71      -0.80    10.37     16
  33       H     0.17     1.55     8.14      -2.39      -0.02     1.53     16
  34       H     0.10     2.57     8.14      -2.39      -0.02     2.55     16
  35       H     0.12     3.31     7.95      -2.39      -0.02     3.29     16
  36       H     0.32    17.98     9.30     -74.06      -0.69    17.29     16
  37       H     0.18     1.77     8.06      -2.91      -0.02     1.74     16
  38       H     0.22    -2.74     8.06      -2.91      -0.02    -2.76     16
  39       H     0.22    -3.73     8.06      -2.91      -0.02    -3.75     16
  40       H     0.22    -1.97     8.06      -2.91      -0.02    -2.00     16
 Total:         -1.00  -135.43   368.02                 -4.43  -139.86