REAL300031286077.mol2 45                                                        
   1       C    -0.15    -3.00     9.38      71.98       0.67    -2.32     16
   2       C     0.10     2.12     4.94      86.38       0.43     2.55     16
   3       N    -0.59   -15.81     1.87    -801.60      -1.50   -17.31     16
   4       C     0.60    24.92     7.30      86.69       0.63    25.55     16
   5       O    -0.55   -27.59    15.08      13.31       0.20   -27.39     16
   6       C    -0.08    -3.75     6.38      41.98       0.27    -3.49     16
   7       N    -0.44   -16.69     6.01     -77.90      -0.47   -17.16     16
   8       S     0.48    18.49    24.20     -56.49      -1.37    17.12     16
   9       N    -0.65   -35.77    12.18    -177.22      -2.16   -37.93     16
  10       C     0.35    21.37     8.18      85.12       0.70    22.07     16
  11       O    -0.73   -53.54    17.66     -73.86      -1.30   -54.85     16
  12       C     0.12     2.33     2.79      44.99       0.13     2.46     16
  13       H     0.09     2.18     6.90      -2.39      -0.02     2.16     16
  14       C    -0.15    -2.08     9.18      71.98       0.66    -1.41     16
  15       C     0.12     1.65     4.35      86.38       0.38     2.03     16
  16       N    -0.71   -11.79     3.95    -465.75      -1.84   -13.63     16
  17       C     0.57     8.21     7.57      86.86       0.66     8.87     16
  18       O    -0.54    -8.95    16.33      -3.78      -0.06    -9.01     16
  19       C    -0.12    -1.36     5.88     -20.04      -0.12    -1.48     16
  20       C    -0.02    -0.30     9.53      22.52       0.21    -0.08     16
  21       C    -0.13    -2.80    10.08      22.41       0.23    -2.58     16
  22       C     0.30     6.93    10.27      22.76       0.23     7.16     16
  23       C    -0.11    -0.98     6.30     -19.71      -0.12    -1.10     16
  24       C     0.03     0.16     9.58      22.50       0.22     0.37     16
  25       C     0.09     0.49     7.74      71.19       0.55     1.04     16
  26       O    -0.40   -11.22    15.05    -128.57      -1.94   -13.15     16
  27       O    -0.99   -56.90    18.54    -128.57      -2.38   -59.29     16
  28       H     0.03     0.78     6.92      -2.39      -0.02     0.77     16
  29       H     0.08     1.29     8.14      -2.39      -0.02     1.27     16
  30       H     0.06     1.06     5.12      -2.39      -0.01     1.05     16
  31       H     0.09     2.44     5.26      -2.39      -0.01     2.42     16
  32       H     0.11     1.49     6.45      -2.38      -0.02     1.47     16
  33       H     0.08     0.82     6.67      -2.39      -0.02     0.81     16
  34       H     0.05     0.90     8.14      -2.39      -0.02     0.88     16
  35       H     0.10     0.86     8.14      -2.38      -0.02     0.85     16
  36       H     0.10     1.14     8.14      -2.38      -0.02     1.12     16
  37       H     0.09     1.10     7.14      -2.39      -0.02     1.08     16
  38       H     0.40     8.23     5.89     -92.70      -0.55     7.68     16
  39       H     0.16     2.90     6.39      -2.91      -0.02     2.88     16
  40       H     0.16     4.19     8.06      -2.91      -0.02     4.16     16
  41       H     0.23    -0.65     7.64      -2.91      -0.02    -0.67     16
  42       H     0.24    -1.09     8.14      -2.39      -0.02    -1.11     16
  43       H     0.24    -1.13     8.14      -2.39      -0.02    -1.15     16
  44       H     0.28    15.65     9.30     -74.06      -0.69    14.96     16
 Total:         -1.00  -123.71   380.91                 -8.62  -132.33