REAL300031996083.mol2 43                                                        
   1       O    -0.58   -21.88    15.12      10.65       0.16   -21.72     16
   2       C     0.51    11.96     7.71      87.65       0.68    12.63     16
   3       C    -0.15    -1.87     5.39      29.84       0.16    -1.71     16
   4       C     0.11     2.14     3.12      29.79       0.09     2.23     16
   5       O    -0.46   -17.72    13.93    -121.96      -1.70   -19.41     16
   6       O    -0.80   -38.32    18.54    -128.58      -2.38   -40.70     16
   7       C     0.26     4.21    10.28      22.77       0.23     4.44     16
   8       C    -0.12    -0.59    10.09      22.43       0.23    -0.37     16
   9       C    -0.05     0.35    10.04      22.27       0.22     0.57     16
  10       C    -0.07     0.76    10.04      22.34       0.22     0.98     16
  11       C    -0.06     0.34    10.04      22.24       0.22     0.57     16
  12       C    -0.07    -0.60     5.57     -19.69      -0.11    -0.71     16
  13       N    -0.70   -12.03     5.21    -435.98      -2.27   -14.31     16
  14       C     0.15     3.56     3.37      46.38       0.16     3.72     16
  15       C    -0.11    -1.75     6.59      31.78       0.21    -1.54     16
  16       C     0.11     3.13     5.46      86.73       0.47     3.60     16
  17       N    -0.61   -25.41     3.33    -815.44      -2.71   -28.12     16
  18       C     0.61    34.49     7.84      86.69       0.68    35.17     16
  19       O    -0.57   -38.50    15.98      13.48       0.22   -38.29     16
  20       C    -0.08    -4.84     6.62      41.98       0.28    -4.56     16
  21       N    -0.46   -20.58     8.35     -77.92      -0.65   -21.23     16
  22       S     0.52    22.32    24.20     -56.49      -1.37    20.95     16
  23       N    -0.64   -38.49    12.18    -177.23      -2.16   -40.64     16
  24       C     0.36    24.24     8.19      85.12       0.70    24.93     16
  25       O    -0.74   -60.04    17.64     -73.74      -1.30   -61.34     16
  26       C     0.09     3.43     6.60      86.85       0.57     4.01     16
  27       H     0.17    -0.20     8.14      -2.39      -0.02    -0.22     16
  28       H     0.11     1.33     8.14      -2.39      -0.02     1.32     16
  29       H     0.11     2.27     7.95      -2.39      -0.02     2.25     16
  30       H     0.32    15.30     9.30     -74.06      -0.69    14.61     16
  31       H     0.17     0.95     8.06      -2.91      -0.02     0.92     16
  32       H     0.21    -3.34     8.06      -2.91      -0.02    -3.37     16
  33       H     0.22    -4.37     8.06      -2.91      -0.02    -4.39     16
  34       H     0.22    -3.13     8.06      -2.91      -0.02    -3.15     16
  35       H     0.43     3.04     8.54     -92.71      -0.79     2.25     16
  36       H     0.09     2.51     7.63      -2.39      -0.02     2.49     16
  37       H     0.13     1.25     8.14      -2.38      -0.02     1.23     16
  38       H     0.12     1.12     8.00      -2.39      -0.02     1.10     16
  39       H     0.07     2.14     7.51      -2.39      -0.02     2.12     16
  40       H     0.08     2.28     7.64      -2.39      -0.02     2.26     16
  41       H     0.08     2.63     8.14      -2.39      -0.02     2.61     16
  42       H     0.03     1.61     8.04      -2.38      -0.02     1.59     16
 Total:         -1.00  -146.32   380.83                -10.92  -157.24