REAL300019783851.mol2 39                                                        
   1       O    -0.54   -32.40    10.73      10.65       0.11   -32.28     16
   2       C     0.48    20.91     7.46      87.66       0.65    21.57     16
   3       C    -0.13    -3.75     3.74      29.85       0.11    -3.63     16
   4       C     0.11     3.86     3.12      29.79       0.09     3.95     16
   5       O    -0.46   -24.24    13.93    -121.96      -1.70   -25.94     16
   6       O    -0.79   -43.19    18.54    -128.58      -2.38   -45.57     16
   7       C     0.26     6.23    10.28      22.77       0.23     6.46     16
   8       C    -0.12    -1.20    10.09      22.43       0.23    -0.97     16
   9       C    -0.04     0.12    10.04      22.27       0.22     0.34     16
  10       C    -0.06     0.34    10.04      22.34       0.22     0.56     16
  11       C    -0.06    -0.15    10.04      22.24       0.22     0.08     16
  12       C    -0.08    -1.41     5.56     -19.69      -0.11    -1.52     16
  13       N    -0.62   -22.47     2.79    -801.70      -2.24   -24.71     16
  14       C     0.10     2.02     6.12      86.48       0.53     2.55     16
  15       C    -0.10    -1.85     6.66      72.06       0.48    -1.37     16
  16       S    -0.25    -6.97    22.29     -56.49      -1.26    -8.23     16
  17       C    -0.07    -3.02     5.80      72.06       0.42    -2.60     16
  18       C     0.26    11.93     3.26      44.35       0.14    12.07     16
  19       C     0.11     6.55     4.40     138.58       0.61     7.16     16
  20       N    -0.39   -27.06    10.55     -51.29      -0.54   -27.60     16
  21       N    -0.23   -17.12    13.37      37.02       0.49   -16.63     16
  22       N    -0.23   -17.01    13.47      37.02       0.50   -16.51     16
  23       N    -0.41   -28.08    12.24     -51.29      -0.63   -28.71     16
  24       H     0.16     2.10     7.43      -2.39      -0.02     2.08     16
  25       H     0.11     2.72     8.08      -2.39      -0.02     2.70     16
  26       H     0.08     3.00     7.95      -2.39      -0.02     2.98     16
  27       H     0.32    18.00     9.30     -74.06      -0.69    17.32     16
  28       H     0.18     1.73     8.06      -2.91      -0.02     1.71     16
  29       H     0.22    -2.74     8.06      -2.91      -0.02    -2.76     16
  30       H     0.22    -3.36     8.06      -2.91      -0.02    -3.39     16
  31       H     0.21    -0.96     8.06      -2.91      -0.02    -0.98     16
  32       H     0.14     1.43     5.76      -2.39      -0.01     1.42     16
  33       H     0.11     1.70     8.14      -2.38      -0.02     1.68     16
  34       H     0.08     1.72     8.14      -2.38      -0.02     1.70     16
  35       H     0.16     1.59     8.14      -2.39      -0.02     1.57     16
  36       H     0.10     4.15     8.14      -2.39      -0.02     4.13     16
  37       H     0.06     2.97     8.02      -2.39      -0.02     2.95     16
  38       H     0.10     4.19     8.14      -2.39      -0.02     4.17     16
 Total:         -1.00  -139.70   334.00                 -4.55  -144.25