REAL300032568534.mol2 45                                                        
   1       C    -0.14    -3.09     9.49      71.98       0.68    -2.40     16
   2       C     0.12     3.75     2.88      44.99       0.13     3.88     16
   3       C     0.11     3.15     4.99      86.38       0.43     3.58     16
   4       N    -0.60   -22.04     2.73    -850.58      -2.32   -24.36     16
   5       C     0.09     2.41     8.73     127.77       1.12     3.52     16
   6       C     0.59    32.20     7.64      86.69       0.66    32.86     16
   7       O    -0.56   -36.24    15.38      13.30       0.20   -36.03     16
   8       C    -0.09    -5.03     6.45      41.98       0.27    -4.76     16
   9       N    -0.45   -20.67     7.64     -77.91      -0.59   -21.27     16
  10       S     0.50    22.50    24.20     -56.49      -1.37    21.13     16
  11       N    -0.64   -40.49    12.18    -177.23      -2.16   -42.65     16
  12       C     0.35    24.69     8.18      85.12       0.70    25.38     16
  13       O    -0.74   -61.43    17.66     -73.97      -1.31   -62.74     16
  14       N    -0.71   -17.21     4.52    -442.55      -2.00   -19.21     16
  15       C     0.50    15.53     7.68      87.66       0.67    16.21     16
  16       O    -0.59   -26.29    15.10      10.02       0.15   -26.14     16
  17       C    -0.15    -2.85     5.39      29.85       0.16    -2.69     16
  18       C     0.11     2.78     3.12      29.79       0.09     2.88     16
  19       O    -0.46   -21.07    13.97    -122.15      -1.71   -22.78     16
  20       O    -0.80   -43.07    18.54    -128.57      -2.38   -45.46     16
  21       C     0.26     5.34    10.27      22.77       0.23     5.58     16
  22       C    -0.12    -1.02    10.09      22.43       0.23    -0.79     16
  23       C    -0.04     0.22    10.04      22.27       0.22     0.44     16
  24       C    -0.06     0.57    10.04      22.34       0.22     0.79     16
  25       C    -0.05     0.17    10.04      22.24       0.22     0.39     16
  26       C    -0.07    -0.94     5.56     -19.69      -0.11    -1.05     16
  27       H     0.04     1.16     8.14      -2.39      -0.02     1.14     16
  28       H     0.07     1.50     8.14      -2.39      -0.02     1.48     16
  29       H     0.10     1.29     8.14      -2.39      -0.02     1.27     16
  30       H     0.02     1.10     7.57      -2.39      -0.02     1.08     16
  31       H     0.15     2.17     8.07      -2.38      -0.02     2.15     16
  32       H     0.08     2.55     7.50      -2.39      -0.02     2.54     16
  33       H     0.07     1.76     8.08      -2.38      -0.02     1.74     16
  34       H     0.06     2.06     5.83      -2.39      -0.01     2.05     16
  35       H     0.11     1.55     5.76      -2.39      -0.01     1.54     16
  36       H     0.41     6.07     6.21     -92.70      -0.58     5.49     16
  37       H     0.17     0.69     8.14      -2.38      -0.02     0.67     16
  38       H     0.10     2.01     8.14      -2.38      -0.02     1.99     16
  39       H     0.11     2.82     7.93      -2.39      -0.02     2.80     16
  40       H     0.32    17.45     9.30     -74.06      -0.69    16.77     16
  41       H     0.17     1.56     8.06      -2.91      -0.02     1.54     16
  42       H     0.22    -2.92     8.06      -2.91      -0.02    -2.95     16
  43       H     0.22    -4.04     8.06      -2.91      -0.02    -4.06     16
  44       H     0.22    -2.51     8.06      -2.91      -0.02    -2.53     16
 Total:         -1.00  -151.85   391.70                 -9.12  -160.97