REAL300032628348.mol2 40                                                        
   1       O    -0.53    -9.23    16.35       5.32       0.09    -9.14     16
   2       C     0.57     8.28     7.77     -12.32      -0.10     8.18     16
   3       N    -0.70    -9.14     4.12     -61.25      -0.25    -9.39     16
   4       C     0.12     1.42     5.36      -4.04      -0.02     1.40     16
   5       C     0.12     1.24     4.07     -72.39      -0.29     0.94     16
   6       C    -0.15    -1.19     8.03     -26.22      -0.21    -1.40     16
   7       C     0.11     1.30     7.61      -8.51      -0.06     1.24     16
   8       N    -0.64    -9.86     3.57    -178.70      -0.64   -10.50     16
   9       C     0.64    13.74     7.96     -12.48      -0.10    13.64     16
  10       O    -0.50   -11.82    13.61     -13.00      -0.18   -11.99     16
  11       C    -0.05    -1.25     6.69     -83.92      -0.56    -1.81     16
  12       N    -0.49   -10.48     9.45      24.02       0.23   -10.26     16
  13       S     0.39     8.24    24.20    -107.50      -2.60     5.64     16
  14       N    -0.60   -16.60    12.18      28.49       0.35   -16.26     16
  15       C     0.38    11.44     8.19     -17.49      -0.14    11.29     16
  16       O    -0.66   -22.73    17.64     -37.39      -0.66   -23.39     16
  17       C    -0.09    -1.11     5.87    -104.97      -0.62    -1.72     16
  18       C    -0.05    -0.56     9.54     -39.09      -0.37    -0.93     16
  19       C    -0.10    -0.89    10.02     -39.68      -0.40    -1.29     16
  20       C    -0.05    -0.61     6.31    -104.21      -0.66    -1.27     16
  21       C     0.25     3.43    10.26     -38.85      -0.40     3.03     16
  22       C    -0.07    -0.90     9.64     -38.92      -0.38    -1.28     16
  23       O    -0.56   -10.07    18.54     -56.57      -1.05   -11.12     16
  24       O    -0.45    -7.79    15.05     -56.57      -0.85    -8.64     16
  25       C     0.09     1.06     7.74      35.95       0.28     1.34     16
  26       H     0.41     5.06     5.38     -40.82      -0.22     4.84     16
  27       H     0.08     1.13     8.14     -51.93      -0.42     0.70     16
  28       H     0.08     0.81     8.14     -51.93      -0.42     0.38     16
  29       H     0.10     0.78     8.14     -51.93      -0.42     0.36     16
  30       H     0.10     0.82     8.12     -51.93      -0.42     0.40     16
  31       H     0.09     0.47     8.14     -51.93      -0.42     0.05     16
  32       H     0.08     0.79     8.14     -51.93      -0.42     0.36     16
  33       H     0.09     1.16     7.29     -51.93      -0.38     0.78     16
  34       H     0.16     1.45     6.39     -52.48      -0.34     1.12     16
  35       H     0.17     1.00     8.06     -52.49      -0.42     0.58     16
  36       H     0.18     2.31     7.65     -52.49      -0.40     1.91     16
  37       H     0.35     5.01     9.30      45.56       0.42     5.43     16
  38       H     0.08     0.83     8.14     -51.93      -0.42     0.41     16
  39       H     0.07     0.71     8.14     -51.93      -0.42     0.29     16
 Total:         -1.00   -41.75   358.95                 -8.91   -50.66