REMARK  Name = BDB039906
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.268   0.161   0.154  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.000  -0.927   0.644  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.574  -1.808   0.897  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.808   1.185  -0.239  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.598   0.476  -0.862  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        4.333   1.069  -1.017  0.00  0.00    +0.069 A 
ATOM      7  C   LIG    1        3.231   0.411  -0.472  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.307  -0.776   0.236  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.973  -1.090   0.610  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.161  -0.083   0.110  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.569  -1.354   0.430  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.942   0.833  -0.548  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.696  -0.708  -0.115  0.00  0.00    +0.024 A 
BRANCH   5  14
ATOM     14  N   LIG    1        6.706   1.170  -1.354  0.00  0.00    -0.344 N 
ATOM     15  H   LIG    1        6.466   1.796  -2.119  0.00  0.00    +0.146 HD
BRANCH  14  17
ATOM     16  C   LIG    1        8.880   0.788  -0.299  0.00  0.00    +0.024 C 
ATOM     17  C   LIG    1        8.009   0.538  -1.519  0.00  0.00    +0.098 C 
ENDBRANCH  14  17
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  18
ATOM     18  S   LIG    1       -2.597  -0.834   1.097  0.00  0.00    +0.075 S 
ATOM     19  O   LIG    1       -2.713   0.315   1.965  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.913  -2.170   1.563  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.519  -0.591  -0.404  0.00  0.00    +0.116 A 
ATOM     22  C   LIG    1       -4.808  -0.024  -0.367  0.00  0.00    +0.009 A 
ATOM     23  C   LIG    1       -5.473   0.175  -1.594  0.00  0.00    +0.010 A 
ATOM     24  C   LIG    1       -4.890  -0.192  -2.808  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -3.629  -0.775  -2.824  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -2.945  -0.981  -1.627  0.00  0.00    +0.029 A 
BRANCH  22  27
ATOM     27  C   LIG    1       -5.519   0.332   0.868  0.00  0.00    -0.016 A 
ATOM     28  C   LIG    1       -5.672   1.674   1.247  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -6.363   2.013   2.412  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -6.915   1.014   3.211  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -6.776  -0.324   2.847  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -6.085  -0.663   1.682  0.00  0.00    +0.008 A 
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 6