REAL300031394297.mol2 43                                                        
   1       C    -0.14    -1.97     9.16      71.98       0.66    -1.31     16
   2       C    -0.09    -1.56     3.16      -9.60      -0.03    -1.59     16
   3       H     0.11     1.55     7.99      -2.39      -0.02     1.53     16
   4       C     0.12     1.74     6.48      86.73       0.56     2.30     16
   5       N    -0.60   -12.15     3.33    -815.16      -2.71   -14.86     16
   6       C     0.58    11.09     7.64      86.79       0.66    11.75     16
   7       O    -0.53   -11.13    16.98      -3.89      -0.07   -11.19     16
   8       C    -0.08    -1.26     5.70     -20.09      -0.11    -1.37     16
   9       C    -0.03    -0.11     9.59      22.59       0.22     0.10     16
  10       C    -0.01     0.03    10.02      22.20       0.22     0.25     16
  11       C    -0.09    -0.77     6.31     -19.60      -0.12    -0.89     16
  12       C     0.26     7.10    10.26      22.75       0.23     7.33     16
  13       C    -0.12    -3.10     7.98      22.70       0.18    -2.91     16
  14       O    -1.00   -68.27    18.54    -128.57      -2.38   -70.66     16
  15       O    -0.41   -13.93    15.05    -128.57      -1.94   -15.86     16
  16       C     0.08     0.60     7.74      71.19       0.55     1.15     16
  17       C     0.07     2.03     4.71      86.86       0.41     2.44     16
  18       C     0.14     3.75     2.77      46.38       0.13     3.88     16
  19       H     0.09     2.93     7.63      -2.39      -0.02     2.91     16
  20       N    -0.69   -24.76     5.23    -439.15      -2.30   -27.05     16
  21       C     0.61    31.49     7.81      86.69       0.68    32.16     16
  22       O    -0.55   -33.28    15.47      13.48       0.21   -33.07     16
  23       C    -0.09    -5.00     6.69      41.98       0.28    -4.72     16
  24       N    -0.47   -22.14    10.83     -77.92      -0.84   -22.99     16
  25       S     0.52    23.59    24.20     -56.49      -1.37    22.22     16
  26       N    -0.64   -39.91    12.18    -177.24      -2.16   -42.07     16
  27       C     0.35    24.38     8.19      85.12       0.70    25.08     16
  28       O    -0.73   -59.38    17.64     -73.73      -1.30   -60.68     16
  29       H     0.05     0.96     8.14      -2.39      -0.02     0.94     16
  30       H     0.09     0.83     8.14      -2.39      -0.02     0.81     16
  31       H     0.06     0.89     8.07      -2.39      -0.02     0.87     16
  32       H     0.10     1.21     8.14      -2.39      -0.02     1.19     16
  33       H     0.09     1.23     7.77      -2.39      -0.02     1.21     16
  34       H     0.21    -0.46     7.87      -2.91      -0.02    -0.48     16
  35       H     0.26    -4.18     8.06      -2.91      -0.02    -4.20     16
  36       H     0.16     4.86     4.56      -2.91      -0.01     4.85     16
  37       H     0.27    18.45     9.30     -74.06      -0.69    17.76     16
  38       H     0.24    -0.53     8.14      -2.39      -0.02    -0.55     16
  39       H     0.25    -1.07     8.14      -2.39      -0.02    -1.09     16
  40       H     0.07     2.25     6.16      -2.39      -0.01     2.24     16
  41       H     0.08     2.28     7.29      -2.38      -0.02     2.27     16
  42       H     0.42    12.85     8.00     -92.71      -0.74    12.11     16
 Total:         -1.00  -148.87   377.07                -11.33  -160.20