REMARK  Name = BDB036575
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.502   0.402   0.654  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1       -0.881   1.382   1.477  0.00  0.00    +0.142 A 
ATOM      3  C   LIG    1        0.472   1.282   1.843  0.00  0.00    +0.062 A 
ATOM      4  C   LIG    1        1.210   0.178   1.376  0.00  0.00    +0.068 A 
ATOM      5  C   LIG    1        0.578  -0.758   0.581  0.00  0.00    +0.171 A 
ATOM      6  O   LIG    1        1.464  -1.730   0.241  0.00  0.00    -0.353 OA
ATOM      7  N   LIG    1        2.697  -1.448   0.803  0.00  0.00    -0.061 NA
ATOM      8  C   LIG    1        2.539  -0.310   1.483  0.00  0.00    +0.188 A 
ATOM      9  C   LIG    1       -0.757  -0.695   0.195  0.00  0.00    +0.076 A 
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -2.873   0.586   0.329  0.00  0.00    -0.295 N 
ATOM     11  H   LIG    1       -3.213   1.435   0.775  0.00  0.00    +0.154 HD
BRANCH  10  16
ATOM     12  C   LIG    1       -5.672  -0.673  -1.391  0.00  0.00    +0.038 A 
ATOM     13  N   LIG    1       -4.678  -1.568  -1.665  0.00  0.00    -0.280 N 
ATOM     14  H   LIG    1       -4.729  -2.407  -2.233  0.00  0.00    +0.189 HD
ATOM     15  N   LIG    1       -3.505  -1.263  -1.095  0.00  0.00    -0.158 NA
ATOM     16  C   LIG    1       -3.736  -0.134  -0.421  0.00  0.00    +0.145 A 
ATOM     17  C   LIG    1       -5.085   0.273  -0.580  0.00  0.00    +0.068 A 
BRANCH  12  19
ATOM     18  C   LIG    1       -7.202  -0.152  -3.281  0.00  0.00    +0.010 C 
ATOM     19  C   LIG    1       -7.053  -0.814  -1.921  0.00  0.00    +0.051 C 
ENDBRANCH  12  19
ENDBRANCH  10  16
ENDBRANCH   1  10
BRANCH   2  20
ATOM     20  O   LIG    1       -1.715   2.411   1.865  0.00  0.00    -0.493 OA
ATOM     21  C   LIG    1       -1.169   3.408   2.720  0.00  0.00    +0.277 C 
ENDBRANCH   2  20
BRANCH   8  22
ATOM     22  N   LIG    1        3.554   0.331   2.177  0.00  0.00    -0.196 N 
ATOM     23  H   LIG    1        3.411   1.264   2.550  0.00  0.00    +0.175 HD
BRANCH  22  24
ATOM     24  S   LIG    1        5.136  -0.188   2.232  0.00  0.00    +0.075 S 
ATOM     25  O   LIG    1        5.164  -1.507   2.828  0.00  0.00    -0.150 OA
ATOM     26  O   LIG    1        5.900   0.888   2.829  0.00  0.00    -0.150 OA
BRANCH  24  27
ATOM     27  C   LIG    1        5.645  -0.313   0.538  0.00  0.00    +0.125 A 
ATOM     28  C   LIG    1        5.617   0.779  -0.339  0.00  0.00    +0.045 A 
ATOM     29 BR   LIG    1        5.013   2.520   0.123  0.00  0.00    -0.048 Br
ATOM     30  C   LIG    1        6.047   0.608  -1.663  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        6.499  -0.636  -2.105  0.00  0.00    +0.039 A 
ATOM     32  C   LIG    1        6.522  -1.709  -1.224  0.00  0.00    +0.125 A 
ATOM     33  F   LIG    1        6.959  -2.900  -1.649  0.00  0.00    -0.205 F 
ATOM     34  C   LIG    1        6.102  -1.562   0.091  0.00  0.00    +0.068 A 
ENDBRANCH  24  27
ENDBRANCH  22  24
ENDBRANCH   8  22
TORSDOF 7