REMARK  Name = BDB039821
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.610   0.034   1.196  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.332   1.156   1.624  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        1.935   2.087   1.626  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.130  -1.068   1.115  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.045  -0.286  -0.708  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.802  -0.925  -0.527  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.752  -0.202   0.043  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.839   1.121   0.437  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.560   1.458   0.955  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.234   0.327   0.849  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -3.057   1.783   0.253  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.505  -0.685   0.290  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.130   1.069  -0.319  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -5.044  -2.382  -1.557  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.138  -0.948  -1.289  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -6.484  -0.447  -1.013  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.889   1.093   2.185  0.00  0.00    +0.080 S 
ATOM     18  O   LIG    1        3.972   0.075   3.211  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.252   2.465   2.467  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.831   0.566   0.810  0.00  0.00    +0.168 A 
ATOM     21  C   LIG    1        5.424  -0.688   0.728  0.00  0.00    +0.146 A 
ATOM     22  C   LIG    1        6.173  -1.011  -0.398  0.00  0.00    +0.067 A 
ATOM     23  C   LIG    1        6.307  -0.060  -1.395  0.00  0.00    +0.114 A 
ATOM     24  N   LIG    1        5.758   1.174  -1.333  0.00  0.00    -0.261 NA
ATOM     25  C   LIG    1        5.040   1.464  -0.222  0.00  0.00    +0.143 A 
BRANCH  21  26
ATOM     26  O   LIG    1        5.341  -1.661   1.683  0.00  0.00    -0.505 OA
ATOM     27  H   LIG    1        4.755  -1.381   2.420  0.00  0.00    +0.292 HD
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5