REAL300009850703.mol2 42                                                        
   1       O    -0.72   -44.87    16.91      19.04       0.32   -44.55     16
   2       C     0.50    28.33     6.60      71.24       0.47    28.80     16
   3       O    -0.71   -45.52    17.76      19.06       0.34   -45.18     16
   4       C    -0.15    -6.06     0.60     -53.95      -0.03    -6.09     16
   5       C     0.56    20.74     3.55      87.66       0.31    21.05     16
   6       O    -0.54   -21.74    11.36      -3.03      -0.03   -21.77     16
   7       N    -0.66   -18.70     4.32    -303.58      -1.31   -20.01     16
   8       C     0.17     4.06     6.25      38.24       0.24     4.30     16
   9       C    -0.12    -1.57     9.69      22.68       0.22    -1.35     16
  10       C    -0.03    -0.36     5.74     -21.26      -0.12    -0.48     16
  11       C    -0.01    -0.06     9.73      22.31       0.22     0.16     16
  12       C    -0.11    -1.39     9.65      22.23       0.21    -1.17     16
  13       C     0.32     6.80     9.78      22.86       0.22     7.02     16
  14       O    -0.76   -28.69    17.19    -127.47      -2.19   -30.89     16
  15       O    -0.73   -25.88    17.20    -127.47      -2.19   -28.08     16
  16       C    -0.07    -1.38     9.49      22.79       0.22    -1.17     16
  17       C    -0.04    -0.60     5.74     -21.29      -0.12    -0.72     16
  18       C    -0.07    -1.43     9.74      22.34       0.22    -1.21     16
  19       C    -0.11    -3.09     8.55      22.16       0.19    -2.90     16
  20       C    -0.10    -3.02     4.08      30.46       0.12    -2.90     16
  21       C    -0.08    -1.77     6.13      71.99       0.44    -1.32     16
  22       S    -0.28    -7.64    22.33     -56.49      -1.26    -8.91     16
  23       C    -0.09    -2.72     6.07      72.02       0.44    -2.28     16
  24       C    -0.08    -3.12     4.23      30.49       0.13    -2.99     16
  25       H     0.42    10.11     7.48     -92.71      -0.69     9.42     16
  26       H     0.19     0.82     8.06      -2.91      -0.02     0.80     16
  27       H     0.23    -0.98     8.06      -2.91      -0.02    -1.01     16
  28       H     0.19     2.02     7.73      -2.91      -0.02     1.99     16
  29       H     0.33    11.01     8.90     -74.06      -0.66    10.35     16
  30       H     0.33    10.40     8.90     -74.06      -0.66     9.74     16
  31       H     0.18     3.41     7.73      -2.91      -0.02     3.38     16
  32       H     0.16     2.62     8.06      -2.91      -0.02     2.60     16
  33       H     0.12     4.06     6.40      -2.91      -0.02     4.04     16
  34       H     0.09     2.45     7.23      -2.39      -0.02     2.43     16
  35       H     0.08     2.83     8.06      -2.39      -0.02     2.81     16
  36       H     0.14     2.35     8.14      -2.39      -0.02     2.33     16
  37       H     0.09     1.96     6.22      -2.39      -0.01     1.94     16
  38       H     0.11     3.24     8.14      -2.39      -0.02     3.22     16
  39       H     0.10     3.52     5.17      -2.39      -0.01     3.50     16
  40       H     0.08     3.13     8.06      -2.39      -0.02     3.11     16
  41       H     0.05     2.15     8.08      -2.39      -0.02     2.13     16
 Total:         -1.00   -94.61   353.12                 -5.24   -99.85