REAL300031904470.mol2 43                                                        
   1       O    -0.57   -19.82    15.36      10.66       0.16   -19.66     16
   2       C     0.52    13.25     7.71      87.66       0.68    13.93     16
   3       C    -0.16    -2.84     5.40      29.85       0.16    -2.68     16
   4       C     0.12     2.57     3.12      29.79       0.09     2.66     16
   5       O    -0.45   -17.32    13.93    -121.96      -1.70   -19.02     16
   6       O    -0.79   -36.21    18.54    -128.58      -2.38   -38.60     16
   7       C     0.26     4.75    10.28      22.77       0.23     4.98     16
   8       C    -0.12    -0.87    10.09      22.43       0.23    -0.65     16
   9       C    -0.05     0.20    10.04      22.27       0.22     0.43     16
  10       C    -0.07     0.50    10.04      22.34       0.22     0.72     16
  11       C    -0.06     0.11    10.04      22.24       0.22     0.33     16
  12       C    -0.08    -0.89     5.57     -19.69      -0.11    -1.00     16
  13       N    -0.71   -15.76     4.34    -440.05      -1.91   -17.67     16
  14       C     0.13     2.86     4.00      45.52       0.18     3.04     16
  15       H     0.10     2.20     8.04      -2.39      -0.02     2.18     16
  16       C    -0.15    -3.81     7.62      31.12       0.24    -3.58     16
  17       C     0.10     3.09     4.28      45.52       0.19     3.29     16
  18       H     0.09     2.98     7.54      -2.38      -0.02     2.96     16
  19       N    -0.69   -25.34     4.96    -443.21      -2.20   -27.53     16
  20       C     0.60    30.17     7.81      86.69       0.68    30.85     16
  21       O    -0.55   -32.19    15.36      13.46       0.21   -31.98     16
  22       C    -0.09    -4.54     6.69      41.98       0.28    -4.25     16
  23       N    -0.47   -20.50    10.83     -77.91      -0.84   -21.35     16
  24       S     0.52    21.29    24.20     -56.49      -1.37    19.92     16
  25       N    -0.64   -36.53    12.18    -177.23      -2.16   -38.69     16
  26       C     0.36    22.80     8.19      85.12       0.70    23.50     16
  27       O    -0.73   -55.78    17.64     -73.71      -1.30   -57.08     16
  28       C    -0.13    -2.95     7.57      31.12       0.24    -2.72     16
  29       H     0.15     0.97     8.14      -2.39      -0.02     0.95     16
  30       H     0.10     1.96     8.14      -2.39      -0.02     1.95     16
  31       H     0.11     2.38     7.95      -2.39      -0.02     2.36     16
  32       H     0.32    14.52     9.30     -74.06      -0.69    13.83     16
  33       H     0.18     1.25     8.06      -2.91      -0.02     1.22     16
  34       H     0.22    -2.68     8.06      -2.91      -0.02    -2.71     16
  35       H     0.21    -3.34     8.06      -2.91      -0.02    -3.37     16
  36       H     0.21    -1.91     8.06      -2.91      -0.02    -1.94     16
  37       H     0.41     7.99     7.83     -92.70      -0.73     7.27     16
  38       H     0.05     1.68     8.14      -2.39      -0.02     1.66     16
  39       H     0.13     2.65     8.14      -2.39      -0.02     2.63     16
  40       H     0.41    13.73     6.68     -92.71      -0.62    13.11     16
  41       H     0.13     2.23     8.14      -2.38      -0.02     2.22     16
  42       H     0.08     1.78     8.13      -2.39      -0.02     1.76     16
 Total:         -1.00  -125.37   384.17                -11.33  -136.70