REAL300009850741.mol2 39                                                        
   1       O    -0.71   -46.38    14.76      19.04       0.28   -46.10     16
   2       C     0.50    29.87     5.73      71.23       0.41    30.28     16
   3       O    -0.72   -48.39    17.76      19.03       0.34   -48.06     16
   4       C    -0.15    -6.57     0.42     -53.95      -0.02    -6.59     16
   5       C     0.57    22.80     3.94      87.66       0.35    23.14     16
   6       O    -0.56   -23.40    13.43      -3.03      -0.04   -23.44     16
   7       N    -0.60   -18.63     2.81    -811.80      -2.28   -20.91     16
   8       C     0.08     2.40     5.21      86.73       0.45     2.85     16
   9       C    -0.11    -2.25     6.42      31.78       0.20    -2.05     16
  10       C    -0.17    -2.73     2.84      -9.40      -0.03    -2.76     16
  11       C     0.42     3.24     8.92      71.98       0.64     3.88     16
  12       O    -0.78   -25.62    17.78    -127.47      -2.27   -27.89     16
  13       O    -0.76   -27.68    16.89    -127.47      -2.15   -29.83     16
  14       C     0.14     2.29     6.40      86.85       0.56     2.85     16
  15       C    -0.10    -3.70     3.97      30.49       0.12    -3.58     16
  16       C    -0.07    -1.86     6.15      72.01       0.44    -1.42     16
  17       S    -0.28    -8.31    22.33     -56.49      -1.26    -9.57     16
  18       C    -0.09    -3.12     6.06      72.01       0.44    -2.68     16
  19       C    -0.08    -3.32     4.29      30.48       0.13    -3.19     16
  20       H     0.10     2.53     5.24      -2.39      -0.01     2.51     16
  21       H     0.04     1.93     5.76      -2.39      -0.01     1.92     16
  22       H     0.07     2.01     8.14      -2.38      -0.02     1.99     16
  23       H     0.13     1.47     8.01      -2.39      -0.02     1.45     16
  24       H     0.10     2.55     7.89      -2.39      -0.02     2.53     16
  25       H     0.20    -0.62     8.11      -2.39      -0.02    -0.64     16
  26       H     0.20    -0.51     8.14      -2.39      -0.02    -0.53     16
  27       H     0.33    10.25     8.90     -74.05      -0.66     9.59     16
  28       H     0.32    11.08     8.90     -74.05      -0.66    10.42     16
  29       H     0.10     1.76     7.99      -2.39      -0.02     1.74     16
  30       H     0.14     0.78     8.04      -2.39      -0.02     0.76     16
  31       H     0.09     3.07     4.49      -2.39      -0.01     3.06     16
  32       H     0.07     2.87     8.06      -2.39      -0.02     2.85     16
  33       H     0.14     2.77     8.14      -2.39      -0.02     2.75     16
  34       H     0.09     2.22     6.59      -2.39      -0.02     2.20     16
  35       H     0.11     3.37     8.14      -2.39      -0.02     3.35     16
  36       H     0.12     4.33     4.83      -7.76      -0.04     4.29     16
  37       H     0.07     3.13     8.06      -2.38      -0.02     3.11     16
  38       H     0.04     2.11     8.09      -2.39      -0.02     2.09     16
 Total:         -1.00  -104.26   307.65                 -5.34  -109.60