REAL300030909875.mol2 45                                                        
   1       C    -0.16    -3.72     9.33      71.98       0.67    -3.05     16
   2       C     0.15     3.67     2.21      44.99       0.10     3.77     16
   3       N    -0.71   -13.32     4.38    -442.54      -1.94   -15.25     16
   4       C     0.51    11.59     7.68      87.66       0.67    12.26     16
   5       O    -0.58   -19.42    15.10      10.01       0.15   -19.27     16
   6       C    -0.15    -1.96     5.39      29.85       0.16    -1.80     16
   7       C     0.11     2.12     3.12      29.79       0.09     2.21     16
   8       O    -0.46   -16.00    13.97    -122.15      -1.71   -17.71     16
   9       O    -0.79   -33.79    18.54    -128.57      -2.38   -36.17     16
  10       C     0.26     3.82    10.27      22.77       0.23     4.06     16
  11       C    -0.12    -0.45    10.09      22.43       0.23    -0.23     16
  12       C    -0.05     0.35    10.04      22.27       0.22     0.58     16
  13       C    -0.07     0.73    10.04      22.34       0.22     0.95     16
  14       C    -0.06     0.31    10.04      22.24       0.22     0.53     16
  15       C    -0.08    -0.60     5.56     -19.69      -0.11    -0.71     16
  16       C     0.14     4.08     2.21      44.99       0.10     4.18     16
  17       C    -0.16    -4.43     9.33      71.98       0.67    -3.76     16
  18       N    -0.70   -25.45     4.38    -445.72      -1.95   -27.40     16
  19       C     0.61    30.20     7.77      86.69       0.67    30.87     16
  20       O    -0.55   -31.31    15.38      13.49       0.21   -31.11     16
  21       C    -0.08    -4.54     6.69      41.98       0.28    -4.26     16
  22       N    -0.47   -21.51    10.83     -77.91      -0.84   -22.36     16
  23       S     0.51    22.09    24.20     -56.49      -1.37    20.73     16
  24       N    -0.64   -37.47    12.18    -177.24      -2.16   -39.63     16
  25       C     0.36    23.14     8.19      85.12       0.70    23.83     16
  26       O    -0.73   -55.81    17.64     -73.73      -1.30   -57.11     16
  27       H     0.07     1.51     8.14      -2.39      -0.02     1.50     16
  28       H     0.06     1.48     8.14      -2.39      -0.02     1.46     16
  29       H     0.06     1.59     7.45      -2.39      -0.02     1.57     16
  30       H     0.08     2.21     7.57      -2.39      -0.02     2.19     16
  31       H     0.42     5.05     8.39     -92.70      -0.78     4.28     16
  32       H     0.16     0.20     8.14      -2.39      -0.02     0.18     16
  33       H     0.11     1.34     8.14      -2.39      -0.02     1.32     16
  34       H     0.11     2.09     7.93      -2.39      -0.02     2.07     16
  35       H     0.32    13.55     9.30     -74.06      -0.69    12.86     16
  36       H     0.18     0.66     8.06      -2.91      -0.02     0.64     16
  37       H     0.21    -3.32     8.06      -2.91      -0.02    -3.34     16
  38       H     0.21    -3.96     8.06      -2.91      -0.02    -3.99     16
  39       H     0.21    -2.58     8.06      -2.91      -0.02    -2.60     16
  40       H     0.09     2.74     7.58      -2.39      -0.02     2.73     16
  41       H     0.09     1.99     7.45      -2.39      -0.02     1.97     16
  42       H     0.04     1.42     8.14      -2.39      -0.02     1.40     16
  43       H     0.06     1.59     8.14      -2.39      -0.02     1.58     16
  44       H     0.41    13.79     7.88     -92.71      -0.73    13.06     16
 Total:         -1.00  -126.33   399.17                -10.65  -136.98