REAL300031385889.mol2 43                                                        
   1       C    -0.14    -1.51     9.30      71.98       0.67    -0.84     16
   2       C    -0.10    -1.04     3.27      -9.40      -0.03    -1.08     16
   3       H     0.11     0.96     8.01      -2.39      -0.02     0.94     16
   4       C     0.11     1.19     6.40      86.86       0.56     1.74     16
   5       N    -0.60    -7.77     3.33    -829.94      -2.76   -10.53     16
   6       C     0.58     8.77     7.82      86.86       0.68     9.45     16
   7       O    -0.55   -10.86    16.59      -3.80      -0.06   -10.92     16
   8       C    -0.10    -1.31     5.88     -20.04      -0.12    -1.43     16
   9       C    -0.07    -0.84     8.60      22.52       0.19    -0.64     16
  10       C    -0.11    -1.81    10.08      22.41       0.23    -1.58     16
  11       C     0.29     6.01    10.27      22.76       0.23     6.24     16
  12       C    -0.07    -1.05     6.30     -19.70      -0.12    -1.18     16
  13       C    -0.01    -0.16     9.58      22.50       0.22     0.06     16
  14       C     0.08     1.48     7.74      71.19       0.55     2.03     16
  15       O    -0.50   -16.43    15.05    -128.57      -1.94   -18.36     16
  16       O    -0.67   -25.62    18.54    -128.57      -2.38   -28.00     16
  17       C     0.06     0.88     4.63      86.73       0.40     1.28     16
  18       C     0.13     2.42     2.77      46.19       0.13     2.55     16
  19       H     0.10     2.19     7.42      -2.39      -0.02     2.17     16
  20       N    -0.69   -17.31     5.11    -440.08      -2.25   -19.56     16
  21       C     0.61    24.62     7.81      86.69       0.68    25.30     16
  22       O    -0.54   -26.57    15.37      13.46       0.21   -26.36     16
  23       C    -0.08    -3.82     6.69      41.98       0.28    -3.54     16
  24       N    -0.47   -17.85    10.83     -77.91      -0.84   -18.69     16
  25       S     0.51    19.32    24.20     -56.49      -1.37    17.96     16
  26       N    -0.65   -35.09    12.18    -177.24      -2.16   -37.25     16
  27       C     0.35    21.09     8.19      85.12       0.70    21.78     16
  28       O    -0.73   -52.53    17.64     -73.79      -1.30   -53.83     16
  29       H     0.06     0.70     8.11      -2.38      -0.02     0.68     16
  30       H     0.05     0.76     8.14      -2.39      -0.02     0.74     16
  31       H     0.08     0.58     8.14      -2.39      -0.02     0.56     16
  32       H     0.10     0.97     7.98      -2.39      -0.02     0.95     16
  33       H     0.09     0.84     8.04      -2.39      -0.02     0.82     16
  34       H     0.21     2.35     2.72      -8.70      -0.02     2.33     16
  35       H     0.19     2.85     8.06      -2.91      -0.02     2.83     16
  36       H     0.20     1.40     7.65      -2.91      -0.02     1.38     16
  37       H     0.10     1.43     8.14      -2.39      -0.02     1.41     16
  38       H     0.10     1.44     8.14      -2.39      -0.02     1.42     16
  39       H     0.35    11.58     9.30     -74.06      -0.69    10.90     16
  40       H     0.10     1.41     6.75      -2.39      -0.02     1.39     16
  41       H     0.10     1.27     6.61      -2.39      -0.02     1.26     16
  42       H     0.42     8.77     8.05     -92.70      -0.75     8.02     16
 Total:         -1.00   -96.28   375.42                -11.33  -107.61