REAL300033262104.mol2 43                                                        
   1       C    -0.14    -2.56     9.14      71.98       0.66    -1.91     16
   2       C     0.12     2.95     3.23      45.03       0.15     3.10     16
   3       H     0.09     2.65     7.00      -2.38      -0.02     2.63     16
   4       C     0.11     2.29     5.95      86.42       0.51     2.81     16
   5       N    -0.59    -9.14     2.61    -821.42      -2.14   -11.28     16
   6       C     0.56     9.56     7.40      86.79       0.64    10.20     16
   7       O    -0.56   -14.59    16.24      -3.86      -0.06   -14.66     16
   8       C    -0.07    -0.68     5.44     -20.09      -0.11    -0.79     16
   9       C    -0.07     0.19     7.39      22.59       0.17     0.35     16
  10       C    -0.01     0.06    10.02      22.21       0.22     0.28     16
  11       C    -0.08    -0.03     6.31     -19.60      -0.12    -0.15     16
  12       C     0.28     4.81    10.26      22.74       0.23     5.04     16
  13       C    -0.09    -1.53     9.65      22.70       0.22    -1.31     16
  14       O    -1.01   -55.66    18.54    -128.57      -2.38   -58.04     16
  15       O    -0.41    -9.72    15.05    -128.57      -1.93   -11.66     16
  16       C     0.08    -0.06     7.74      71.20       0.55     0.50     16
  17       C     0.06     0.67     5.70      86.42       0.49     1.16     16
  18       C     0.07     1.13     5.46      86.42       0.47     1.60     16
  19       N    -0.59   -16.46     2.67    -797.90      -2.13   -18.59     16
  20       C     0.61    25.94     7.60      86.69       0.66    26.60     16
  21       O    -0.56   -30.05    15.45      10.43       0.16   -29.89     16
  22       C    -0.08    -3.65     6.26      41.97       0.26    -3.39     16
  23       N    -0.45   -14.71     7.90     -77.89      -0.62   -15.32     16
  24       S     0.52    16.81    24.20     -56.49      -1.37    15.44     16
  25       N    -0.65   -33.01    12.18    -177.23      -2.16   -35.17     16
  26       C     0.35    20.54     8.16      85.12       0.69    21.23     16
  27       O    -0.74   -53.58    17.90     -76.75      -1.37   -54.95     16
  28       H     0.08     1.28     8.14      -2.39      -0.02     1.26     16
  29       H     0.08     1.00     6.99      -2.39      -0.02     0.98     16
  30       H     0.05     1.10     8.14      -2.38      -0.02     1.08     16
  31       H     0.07     1.62     8.14      -2.39      -0.02     1.60     16
  32       H     0.11     2.27     7.00      -2.39      -0.02     2.25     16
  33       H     0.21    -1.47     4.87      -2.91      -0.01    -1.48     16
  34       H     0.26    -5.71     8.06      -2.91      -0.02    -5.74     16
  35       H     0.15     3.61     8.00      -2.91      -0.02     3.59     16
  36       H     0.28    14.88     9.30     -74.06      -0.69    14.20     16
  37       H     0.25    -2.72     8.14      -2.39      -0.02    -2.74     16
  38       H     0.25    -2.74     8.14      -2.39      -0.02    -2.76     16
  39       H     0.07     1.08     8.14      -2.39      -0.02     1.06     16
  40       H     0.16     0.11     3.52      -2.40      -0.01     0.10     16
  41       H     0.13     2.47     4.27     -12.44      -0.05     2.42     16
  42       H     0.11     0.90     6.70      -2.39      -0.02     0.88     16
 Total:         -1.00  -140.17   363.01                 -9.30  -149.47