REAL300032532146.mol2 45                                                        
   1       C    -0.15    -2.11     9.59      37.15       0.36    -1.75     16
   2       C     0.11     1.72     5.67      -4.05      -0.02     1.69     16
   3       N    -0.61   -10.75     2.48    -174.93      -0.43   -11.18     16
   4       C     0.11     1.59     5.46      -4.04      -0.02     1.57     16
   5       C     0.10     1.56     6.00      -4.04      -0.02     1.54     16
   6       N    -0.73    -9.01     5.56     -60.29      -0.33    -9.35     16
   7       C     0.52     7.51     7.71     -10.99      -0.08     7.43     16
   8       O    -0.52   -10.39    15.42      -8.76      -0.14   -10.52     16
   9       C    -0.16    -1.62     5.39     -27.89      -0.15    -1.77     16
  10       C     0.13     1.66     3.12     -27.98      -0.09     1.57     16
  11       O    -0.39    -7.05    13.93     -63.49      -0.88    -7.94     16
  12       O    -0.62   -11.08    18.54     -56.57      -1.05   -12.13     16
  13       C     0.24     2.44    10.28     -38.81      -0.40     2.04     16
  14       C    -0.13    -0.76    10.09     -39.33      -0.40    -1.16     16
  15       C    -0.08    -0.25    10.04     -39.59      -0.40    -0.64     16
  16       C    -0.11    -0.28    10.04     -39.47      -0.40    -0.68     16
  17       C    -0.10    -0.43    10.04     -39.63      -0.40    -0.83     16
  18       C    -0.08    -0.67     5.56    -104.36      -0.58    -1.25     16
  19       C     0.60    14.12     7.62     -12.48      -0.10    14.03     16
  20       O    -0.50   -13.47    15.37     -12.86      -0.20   -13.66     16
  21       C    -0.04    -0.98     6.37     -83.92      -0.53    -1.51     16
  22       N    -0.49   -10.12     5.60      24.03       0.13    -9.98     16
  23       S     0.41     8.45    24.20    -107.50      -2.60     5.85     16
  24       N    -0.59   -15.89    12.18      28.50       0.35   -15.54     16
  25       C     0.38    11.27     8.18     -17.49      -0.14    11.13     16
  26       O    -0.63   -21.82    17.65     -37.24      -0.66   -22.48     16
  27       H     0.07     1.10     6.39     -51.93      -0.33     0.77     16
  28       H     0.06     0.71     8.14     -51.93      -0.42     0.29     16
  29       H     0.04     0.53     8.14     -51.93      -0.42     0.10     16
  30       H     0.10     1.70     5.68     -51.93      -0.30     1.41     16
  31       H     0.06     0.81     8.04     -51.92      -0.42     0.39     16
  32       H     0.08     0.84     8.07     -51.93      -0.42     0.43     16
  33       H     0.09     1.28     7.50     -51.93      -0.39     0.89     16
  34       H     0.08     1.43     8.14     -51.93      -0.42     1.01     16
  35       H     0.07     1.06     8.14     -51.93      -0.42     0.64     16
  36       H     0.40     3.37     8.47     -40.82      -0.35     3.02     16
  37       H     0.10     0.91     8.14     -51.93      -0.42     0.48     16
  38       H     0.10     0.63     8.14     -51.93      -0.42     0.21     16
  39       H     0.10     1.26     7.95     -51.93      -0.41     0.85     16
  40       H     0.34     5.43     9.30      45.56       0.42     5.86     16
  41       H     0.16     0.81     8.06     -52.49      -0.42     0.39     16
  42       H     0.16    -0.03     8.06     -52.48      -0.42    -0.45     16
  43       H     0.15    -0.03     8.06     -52.49      -0.42    -0.45     16
  44       H     0.16     0.35     8.06     -52.48      -0.42    -0.07     16
 Total:         -1.00   -44.17   394.62                 -9.66   -53.83