REAL300032218872.mol2 40                                                        
   1       O    -0.58   -22.08    16.18       9.25       0.15   -21.93     16
   2       C     0.54    14.89     7.95      87.66       0.70    15.59     16
   3       C    -0.14    -2.66     5.13      29.85       0.15    -2.51     16
   4       C     0.12     2.61     3.12      29.79       0.09     2.70     16
   5       O    -0.47   -17.38    14.02    -122.39      -1.72   -19.10     16
   6       O    -0.77   -32.81    18.54    -128.58      -2.38   -35.19     16
   7       C     0.26     4.31    10.28      22.77       0.23     4.55     16
   8       C    -0.12    -0.59    10.09      22.43       0.23    -0.36     16
   9       C    -0.04     0.26    10.04      22.27       0.22     0.49     16
  10       C    -0.07     0.54    10.04      22.34       0.22     0.76     16
  11       C    -0.06     0.10    10.03      22.24       0.22     0.32     16
  12       C    -0.08    -0.86     5.56     -19.69      -0.11    -0.97     16
  13       N    -0.64   -15.27     3.61    -836.54      -3.02   -18.30     16
  14       C     0.10     2.36     8.59      86.49       0.74     3.10     16
  15       C     0.11     2.90     4.40      46.74       0.21     3.11     16
  16       N    -0.69   -21.73     5.37    -450.62      -2.42   -24.15     16
  17       C     0.61    27.78     7.81      86.69       0.68    28.45     16
  18       O    -0.55   -29.37    15.34      13.48       0.21   -29.16     16
  19       C    -0.08    -4.22     6.69      41.98       0.28    -3.94     16
  20       N    -0.47   -19.67    10.83     -77.93      -0.84   -20.51     16
  21       S     0.51    20.69    24.20     -56.49      -1.37    19.32     16
  22       N    -0.64   -36.02    12.18    -177.23      -2.16   -38.17     16
  23       C     0.36    22.08     8.19      85.12       0.70    22.77     16
  24       O    -0.73   -53.99    17.64     -73.66      -1.30   -55.28     16
  25       C     0.10     1.91     8.43      86.43       0.73     2.64     16
  26       H     0.10     1.87     8.14      -2.38      -0.02     1.85     16
  27       H     0.15     1.20     8.13      -2.39      -0.02     1.18     16
  28       H     0.10     2.38     7.91      -2.39      -0.02     2.36     16
  29       H     0.33    13.42     9.30     -74.06      -0.69    12.73     16
  30       H     0.18     0.75     8.06      -2.91      -0.02     0.73     16
  31       H     0.22    -3.07     8.06      -2.91      -0.02    -3.10     16
  32       H     0.21    -3.32     8.06      -2.91      -0.02    -3.35     16
  33       H     0.20    -1.57     8.06      -2.91      -0.02    -1.60     16
  34       H     0.09     2.10     8.14      -2.39      -0.02     2.08     16
  35       H     0.10     2.12     8.11      -2.39      -0.02     2.10     16
  36       H     0.12     3.32     7.50      -2.39      -0.02     3.30     16
  37       H     0.42    11.34     8.20     -92.71      -0.76    10.58     16
  38       H     0.11     1.86     8.14      -2.39      -0.02     1.84     16
  39       H     0.11     1.76     8.14      -2.38      -0.02     1.74     16
 Total:         -1.00  -122.06   368.20                -11.25  -133.31