REAL300030936146.mol2 42                                                        
   1       C    -0.15    -2.05     9.19      71.98       0.66    -1.39     16
   2       C     0.12     2.34     2.79      44.99       0.13     2.47     16
   3       C     0.12     1.64     4.94      86.38       0.43     2.06     16
   4       N    -0.72   -12.23     5.34    -465.73      -2.49   -14.72     16
   5       C     0.57     8.56     7.78      86.86       0.68     9.23     16
   6       O    -0.54    -9.25    16.33      -3.79      -0.06    -9.31     16
   7       C    -0.12    -1.44     5.88     -20.04      -0.12    -1.55     16
   8       C    -0.02    -0.31     9.53      22.51       0.21    -0.09     16
   9       C    -0.13    -2.95    10.08      22.41       0.23    -2.72     16
  10       C     0.30     7.14    10.27      22.76       0.23     7.37     16
  11       C    -0.11    -1.03     6.30     -19.70      -0.12    -1.15     16
  12       C     0.03     0.18     9.58      22.50       0.22     0.39     16
  13       C     0.09     0.52     7.74      71.19       0.55     1.07     16
  14       O    -0.40   -11.39    15.05    -128.57      -1.94   -13.33     16
  15       O    -0.99   -57.54    18.54    -128.57      -2.38   -59.92     16
  16       N    -0.59   -16.07     2.24    -826.39      -1.85   -17.92     16
  17       C     0.09     1.92     8.22     127.77       1.05     2.97     16
  18       C     0.60    24.97     7.35      86.69       0.64    25.61     16
  19       O    -0.55   -27.38    15.08      13.32       0.20   -27.18     16
  20       C    -0.08    -3.87     6.45      41.98       0.27    -3.60     16
  21       N    -0.45   -17.46     7.63     -77.90      -0.59   -18.06     16
  22       S     0.49    18.94    24.20     -56.49      -1.37    17.57     16
  23       N    -0.65   -35.73    12.18    -177.22      -2.16   -37.89     16
  24       C     0.36    21.37     8.18      85.12       0.70    22.06     16
  25       O    -0.73   -52.97    17.66     -73.95      -1.31   -54.28     16
  26       H     0.05     0.89     8.14      -2.39      -0.02     0.87     16
  27       H     0.08     0.84     7.67      -2.38      -0.02     0.82     16
  28       H     0.10     0.86     8.14      -2.39      -0.02     0.84     16
  29       H     0.09     2.19     6.91      -2.39      -0.02     2.17     16
  30       H     0.10     1.08     6.86      -2.39      -0.02     1.07     16
  31       H     0.10     1.17     8.14      -2.39      -0.02     1.15     16
  32       H     0.40     8.48     5.89     -92.71      -0.55     7.93     16
  33       H     0.16     3.08     6.39      -2.91      -0.02     3.07     16
  34       H     0.16     4.37     8.06      -2.91      -0.02     4.35     16
  35       H     0.23    -0.59     7.64      -2.91      -0.02    -0.61     16
  36       H     0.24    -1.06     8.14      -2.39      -0.02    -1.08     16
  37       H     0.24    -1.04     8.14      -2.39      -0.02    -1.06     16
  38       H     0.28    15.80     9.30     -74.05      -0.69    15.11     16
  39       H     0.06     1.28     8.08      -2.39      -0.02     1.27     16
  40       H     0.07     1.85     5.83      -2.39      -0.01     1.83     16
  41       H     0.10     1.32     6.54      -2.39      -0.02     1.31     16
 Total:         -1.00  -123.57   368.41                 -9.70  -133.27