REMARK  Name = BDB016546
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.636   0.925   0.992  0.00  0.00    -0.221 N 
ATOM      2  C   LIG    1       -0.260   0.780   1.099  0.00  0.00    +0.275 A 
ATOM      3  O   LIG    1        0.440   1.402   1.894  0.00  0.00    -0.266 OA
ATOM      4  C   LIG    1        0.371  -0.187   0.184  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -0.411  -0.877  -0.742  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1        0.198  -1.804  -1.601  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        1.578  -2.026  -1.539  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1        2.349  -1.320  -0.614  0.00  0.00    +0.106 A 
ATOM      9  C   LIG    1       -1.865  -0.584  -0.743  0.00  0.00    +0.070 A 
ATOM     10  C   LIG    1        1.754  -0.406   0.255  0.00  0.00    +0.042 A 
ATOM     11  N   LIG    1       -2.412   0.260   0.077  0.00  0.00    -0.172 NA
ENDROOT
BRANCH   8  12
ATOM     12  S   LIG    1        4.100  -1.594  -0.508  0.00  0.00    +0.059 S 
ATOM     13  O   LIG    1        4.470  -2.532  -1.547  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1        4.412  -1.824   0.883  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  N   LIG    1        4.693  -0.085  -1.018  0.00  0.00    -0.184 NA
ATOM     16  H   LIG    1        4.920  -0.154  -2.013  0.00  0.00    +0.149 HD
BRANCH  15  17
ATOM     17  C   LIG    1        5.842   0.455  -0.245  0.00  0.00    +0.037 C 
ATOM     18  C   LIG    1        5.967   1.961  -0.167  0.00  0.00    +0.025 C 
ATOM     19  C   LIG    1        5.598   1.177   1.057  0.00  0.00    +0.025 C 
ATOM     20  C   LIG    1        7.122  -0.329  -0.402  0.00  0.00    +0.029 C 
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   8  12
BRANCH   1  21
ATOM     21  C   LIG    1       -2.325   1.889   1.846  0.00  0.00    +0.224 C 
BRANCH  21  26
ATOM     22  C   LIG    1       -1.447   6.557  -0.028  0.00  0.00    +0.069 C 
ATOM     23  C   LIG    1       -1.992   5.247   0.390  0.00  0.00    +0.081 A 
ATOM     24  N   LIG    1       -3.259   4.923   0.105  0.00  0.00    -0.083 NA
ATOM     25  O   LIG    1       -3.447   3.653   0.625  0.00  0.00    -0.358 OA
ATOM     26  C   LIG    1       -2.299   3.232   1.219  0.00  0.00    +0.159 A 
ATOM     27  C   LIG    1       -1.343   4.212   1.097  0.00  0.00    +0.072 A 
ENDBRANCH  21  26
ENDBRANCH   1  21
BRANCH   9  28
ATOM     28  C   LIG    1       -2.800  -1.259  -1.743  0.00  0.00    +0.061 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.652  -2.404  -1.171  0.00  0.00    -0.001 C 
ATOM     30  C   LIG    1       -2.830  -3.588  -0.637  0.00  0.00    +0.032 C 
ATOM     31  C   LIG    1       -3.638  -4.460   0.326  0.00  0.00    +0.160 C 
ATOM     32  O   LIG    1       -5.023  -4.402   0.007  0.00  0.00    -0.380 OA
ATOM     33  C   LIG    1       -5.590  -3.115   0.267  0.00  0.00    +0.160 C 
ATOM     34  C   LIG    1       -4.657  -1.960  -0.106  0.00  0.00    +0.032 C 
ENDBRANCH  28  29
ENDBRANCH   9  28
TORSDOF 7