REAL300031261263.mol2 45                                                        
   1       C    -0.16    -2.97     9.48      71.98       0.68    -2.28     16
   2       C     0.13     2.74     2.57      44.99       0.12     2.85     16
   3       C    -0.12    -1.05     4.43      30.60       0.14    -0.91     16
   4       C     0.14     1.87     2.57      44.99       0.12     1.98     16
   5       C    -0.15    -1.42     9.48      71.98       0.68    -0.74     16
   6       N    -0.70   -11.08     3.75    -445.16      -1.67   -12.75     16
   7       C     0.56    12.91     7.74      86.86       0.67    13.58     16
   8       O    -0.56   -16.48    16.00      -3.76      -0.06   -16.54     16
   9       C    -0.12    -2.51     5.88     -20.04      -0.12    -2.62     16
  10       C    -0.02    -0.41     7.86      22.52       0.18    -0.24     16
  11       C    -0.12    -2.36     8.65      22.41       0.19    -2.16     16
  12       C     0.29     7.91    10.27      22.77       0.23     8.14     16
  13       C    -0.08    -2.08     6.30     -19.70      -0.12    -2.20     16
  14       C    -0.03    -0.72     9.58      22.50       0.22    -0.50     16
  15       C     0.08     2.35     7.74      71.19       0.55     2.90     16
  16       O    -0.51   -20.01    15.05    -128.57      -1.94   -21.94     16
  17       O    -0.62   -24.11    18.54    -128.57      -2.38   -26.49     16
  18       N    -0.69   -18.02     3.80    -445.71      -1.69   -19.71     16
  19       C     0.60    25.78     7.77      86.69       0.67    26.46     16
  20       O    -0.56   -30.26    15.38      13.47       0.21   -30.05     16
  21       C    -0.07    -3.23     6.69      41.98       0.28    -2.95     16
  22       N    -0.46   -15.47     8.69     -77.90      -0.68   -16.15     16
  23       S     0.49    18.26    22.78     -56.49      -1.29    16.97     16
  24       N    -0.65   -35.82    12.18    -177.23      -2.16   -37.97     16
  25       C     0.35    21.47     8.19      85.12       0.70    22.16     16
  26       O    -0.74   -54.97    17.64     -73.77      -1.30   -56.27     16
  27       H     0.09     1.21     8.14      -2.39      -0.02     1.19     16
  28       H     0.02     0.61     8.14      -2.39      -0.02     0.59     16
  29       H     0.08     1.12     8.14      -2.39      -0.02     1.10     16
  30       H     0.06     1.64     7.58      -2.39      -0.02     1.62     16
  31       H     0.11     0.34     8.14      -2.39      -0.02     0.32     16
  32       H     0.13     0.51     8.14      -2.39      -0.02     0.49     16
  33       H     0.07     1.36     7.58      -2.39      -0.02     1.34     16
  34       H     0.04     0.60     8.14      -2.39      -0.02     0.58     16
  35       H     0.09     0.54     8.14      -2.38      -0.02     0.52     16
  36       H     0.08     0.42     8.14      -2.39      -0.02     0.40     16
  37       H     0.41     4.36     4.53     -92.71      -0.42     3.94     16
  38       H     0.20     2.08     5.98      -2.91      -0.02     2.06     16
  39       H     0.20     3.21     8.06      -2.91      -0.02     3.18     16
  40       H     0.19     3.74     7.64      -2.91      -0.02     3.72     16
  41       H     0.08     2.06     8.14      -2.39      -0.02     2.04     16
  42       H     0.10     2.21     8.14      -2.39      -0.02     2.19     16
  43       H     0.35    11.83     9.30     -74.06      -0.69    11.14     16
  44       H     0.41     7.54     6.00     -92.71      -0.56     6.98     16
 Total:         -1.00  -104.30   387.09                 -9.73  -114.03