REAL300031665037.mol2 43                                                        
   1       O    -0.58   -21.52    15.71       9.25       0.15   -21.38     16
   2       C     0.53    13.58     7.74      87.66       0.68    14.26     16
   3       C    -0.14    -2.18     4.58      29.85       0.14    -2.05     16
   4       C     0.11     2.31     3.11      29.79       0.09     2.40     16
   5       O    -0.46   -16.67    14.02    -122.39      -1.72   -18.38     16
   6       O    -0.78   -32.85    18.54    -128.58      -2.38   -35.23     16
   7       C     0.26     3.90    10.28      22.77       0.23     4.13     16
   8       C    -0.12    -0.43    10.09      22.43       0.23    -0.20     16
   9       C    -0.05     0.34    10.04      22.27       0.22     0.57     16
  10       C    -0.07     0.69    10.04      22.34       0.22     0.91     16
  11       C    -0.06     0.26    10.04      22.24       0.22     0.48     16
  12       C    -0.08    -0.67     5.56     -19.69      -0.11    -0.78     16
  13       N    -0.62   -13.83     3.32    -811.35      -2.70   -16.53     16
  14       C     0.11     1.61     6.48      86.73       0.56     2.18     16
  15       C    -0.14    -3.11     6.64      31.78       0.21    -2.89     16
  16       C     0.14     3.83     3.33      46.46       0.15     3.98     16
  17       H     0.09     2.86     7.73      -2.39      -0.02     2.84     16
  18       N    -0.70   -24.45     5.23    -438.77      -2.29   -26.74     16
  19       C     0.61    29.50     7.81      86.69       0.68    30.18     16
  20       O    -0.55   -30.66    15.47      13.46       0.21   -30.46     16
  21       C    -0.08    -4.47     6.69      41.98       0.28    -4.19     16
  22       N    -0.47   -20.97    10.83     -77.92      -0.84   -21.82     16
  23       S     0.51    21.71    24.20     -56.49      -1.37    20.34     16
  24       N    -0.64   -36.96    12.18    -177.22      -2.16   -39.12     16
  25       C     0.36    22.81     8.19      85.12       0.70    23.50     16
  26       O    -0.73   -55.14    17.64     -73.66      -1.30   -56.44     16
  27       C     0.11     2.81     6.53      86.94       0.57     3.38     16
  28       H     0.15     0.62     8.14      -2.39      -0.02     0.60     16
  29       H     0.11     1.55     8.14      -2.39      -0.02     1.53     16
  30       H     0.10     2.21     7.91      -2.39      -0.02     2.19     16
  31       H     0.33    13.33     9.30     -74.05      -0.69    12.64     16
  32       H     0.18     0.57     8.06      -2.91      -0.02     0.55     16
  33       H     0.22    -3.37     8.06      -2.91      -0.02    -3.39     16
  34       H     0.21    -3.84     8.06      -2.91      -0.02    -3.86     16
  35       H     0.21    -2.24     8.06      -2.91      -0.02    -2.27     16
  36       H     0.11     0.96     8.14      -2.39      -0.02     0.94     16
  37       H     0.10     1.05     8.14      -2.39      -0.02     1.03     16
  38       H     0.09     2.08     8.14      -2.39      -0.02     2.06     16
  39       H     0.08     1.84     8.14      -2.39      -0.02     1.82     16
  40       H     0.41    13.01     8.01     -92.71      -0.74    12.26     16
  41       H     0.08     1.97     8.01      -2.38      -0.02     1.95     16
  42       H     0.07     2.10     8.03      -2.38      -0.02     2.08     16
 Total:         -1.00  -125.87   384.35                -11.04  -136.92