REAL300031123374.mol2 43                                                        
   1       C    -0.19    -0.61     7.80      71.98       0.56    -0.05     16
   2       C     0.11     0.72     2.46      45.34       0.11     0.83     16
   3       C     0.14     2.24     2.84      46.18       0.13     2.38     16
   4       N    -0.69   -14.86     5.17    -440.10      -2.28   -17.14     16
   5       C     0.61    23.43     7.81      86.69       0.68    24.10     16
   6       O    -0.55   -26.55    15.36      13.49       0.21   -26.34     16
   7       C    -0.08    -3.62     6.69      41.98       0.28    -3.34     16
   8       N    -0.46   -15.76    10.83     -77.90      -0.84   -16.60     16
   9       S     0.51    17.73    24.20     -56.49      -1.37    16.36     16
  10       N    -0.65   -33.53    12.18    -177.22      -2.16   -35.69     16
  11       C     0.35    20.24     8.19      85.12       0.70    20.94     16
  12       O    -0.73   -51.76    17.64     -73.65      -1.30   -53.06     16
  13       C    -0.14    -2.33     6.77      31.99       0.22    -2.11     16
  14       C     0.11     1.61     6.90      86.86       0.60     2.21     16
  15       N    -0.59    -7.28     3.07    -802.22      -2.46    -9.75     16
  16       C     0.58     9.69     7.62      86.79       0.66    10.35     16
  17       O    -0.57   -15.26    16.63      -3.88      -0.06   -15.32     16
  18       C    -0.08    -0.83     5.33     -20.09      -0.11    -0.94     16
  19       C    -0.09     0.09     6.34      22.58       0.14     0.24     16
  20       C    -0.02     0.15    10.02      22.21       0.22     0.38     16
  21       C    -0.07    -0.13     6.31     -19.60      -0.12    -0.25     16
  22       C     0.27     4.94    10.26      22.74       0.23     5.18     16
  23       C    -0.08    -1.51     9.63      22.70       0.22    -1.29     16
  24       O    -1.01   -56.23    18.54    -128.57      -2.38   -58.61     16
  25       O    -0.41    -9.97    15.05    -128.57      -1.93   -11.90     16
  26       C     0.08     0.03     7.74      71.19       0.55     0.58     16
  27       H     0.12    -0.17     8.14      -2.39      -0.02    -0.19     16
  28       H     0.09     0.07     4.53      -2.39      -0.01     0.06     16
  29       H     0.07     0.49     7.79      -2.39      -0.02     0.47     16
  30       H     0.14    -0.04     5.74      -2.39      -0.01    -0.06     16
  31       H     0.10     2.03     7.03      -2.39      -0.02     2.02     16
  32       H     0.42     6.36     7.86     -92.71      -0.73     5.63     16
  33       H     0.09     1.39     8.14      -2.39      -0.02     1.37     16
  34       H     0.08     1.67     8.14      -2.39      -0.02     1.65     16
  35       H     0.08     1.19     8.14      -2.39      -0.02     1.17     16
  36       H     0.08     1.35     8.05      -2.39      -0.02     1.33     16
  37       H     0.22    -1.02     2.06      -7.25      -0.01    -1.04     16
  38       H     0.25    -5.09     8.06      -2.91      -0.02    -5.11     16
  39       H     0.15     3.84     7.67      -2.91      -0.02     3.82     16
  40       H     0.28    14.97     9.30     -74.06      -0.69    14.28     16
  41       H     0.25    -2.46     8.14      -2.39      -0.02    -2.48     16
  42       H     0.25    -2.43     8.14      -2.39      -0.02    -2.45     16
 Total:         -1.00  -137.22   368.32                -11.18  -148.40