REAL300031102068.mol2 42                                                        
   1       C    -0.16    -3.30     9.48      71.98       0.68    -2.62     16
   2       C     0.12     2.88     2.88      44.99       0.13     3.01     16
   3       C     0.12     1.48     5.07      86.38       0.44     1.92     16
   4       N    -0.60    -7.46     2.73    -849.93      -2.32    -9.78     16
   5       C     0.04     0.24     8.42     127.77       1.08     1.32     16
   6       C     0.56     9.82     7.35      86.86       0.64    10.46     16
   7       O    -0.55   -14.04    16.46      -3.78      -0.06   -14.11     16
   8       C    -0.11    -1.46     5.23     -20.04      -0.10    -1.57     16
   9       C    -0.02    -0.13     7.58      22.52       0.17     0.04     16
  10       C    -0.10    -0.84    10.08      22.40       0.23    -0.62     16
  11       C     0.28     5.63    10.27      22.76       0.23     5.86     16
  12       C    -0.08    -1.61     6.30     -19.71      -0.12    -1.73     16
  13       C    -0.04    -0.68     9.62      22.50       0.22    -0.46     16
  14       C     0.08     2.01     7.74      71.19       0.55     2.56     16
  15       O    -0.52   -18.74    15.05    -128.57      -1.94   -20.67     16
  16       O    -0.65   -22.23    18.54    -128.57      -2.38   -24.62     16
  17       N    -0.69   -20.01     4.52    -445.73      -2.01   -22.02     16
  18       C     0.60    27.38     7.77      86.69       0.67    28.05     16
  19       O    -0.56   -31.53    15.38      13.47       0.21   -31.32     16
  20       C    -0.08    -4.11     6.69      41.98       0.28    -3.83     16
  21       N    -0.46   -17.64    10.83     -77.90      -0.84   -18.48     16
  22       S     0.52    19.62    24.20     -56.49      -1.37    18.25     16
  23       N    -0.65   -35.94    12.18    -177.21      -2.16   -38.10     16
  24       C     0.35    21.86     8.19      85.12       0.70    22.55     16
  25       O    -0.74   -55.56    17.64     -73.75      -1.30   -56.86     16
  26       H     0.03     0.82     8.14      -2.39      -0.02     0.80     16
  27       H     0.09     1.33     8.14      -2.39      -0.02     1.31     16
  28       H     0.09     1.47     8.14      -2.39      -0.02     1.45     16
  29       H     0.05     1.70     7.58      -2.39      -0.02     1.68     16
  30       H     0.14     0.59     8.07      -2.38      -0.02     0.57     16
  31       H     0.11     1.41     7.36      -2.39      -0.02     1.40     16
  32       H     0.12    -0.52     6.85      -2.39      -0.02    -0.53     16
  33       H     0.08     0.55     5.76      -2.38      -0.01     0.53     16
  34       H     0.08     0.52     5.88      -2.39      -0.01     0.50     16
  35       H     0.23    -0.94     5.29      -2.91      -0.02    -0.96     16
  36       H     0.21     0.55     8.06      -2.91      -0.02     0.53     16
  37       H     0.17     3.03     8.05      -2.91      -0.02     3.00     16
  38       H     0.08     1.89     8.14      -2.39      -0.02     1.87     16
  39       H     0.09     1.92     8.14      -2.39      -0.02     1.90     16
  40       H     0.35    10.65     9.30     -74.06      -0.69     9.96     16
  41       H     0.41     9.07     5.69     -92.71      -0.53     8.55     16
 Total:         -1.00  -110.32   368.79                 -9.87  -120.19