REMARK  Name = BDB023323
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.179   0.890  -1.075  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.867   0.724  -0.122  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.305   0.604  -2.134  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.679   0.505  -3.293  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.070   0.428  -1.700  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.977  -0.032  -2.623  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.182  -0.138  -2.005  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.078   0.256  -0.682  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.234   0.209   0.103  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.440  -0.227  -0.455  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.518  -0.630  -1.797  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.199   0.580   1.391  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.364  -0.576  -2.601  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.720   0.625  -0.491  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.749  -1.051  -2.345  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.950  -1.885  -3.498  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.397  -2.049  -3.020  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.861  -1.631  -1.647  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.829   0.745  -1.253  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -3.144  -0.626  -1.588  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.297   1.869  -2.034  0.00  0.00    -0.150 OA
BRANCH  19  24
ATOM     22  C   LIG    1       -5.074   1.982   1.897  0.00  0.00    -0.043 A 
ATOM     23  C   LIG    1       -4.564   1.781   0.605  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -3.430   0.983   0.406  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -2.796   0.377   1.490  0.00  0.00    +0.147 A 
ATOM     26  C   LIG    1       -3.280   0.588   2.780  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1       -4.415   1.377   2.980  0.00  0.00    +0.007 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -6.039   4.305   1.781  0.00  0.00    +0.012 C 
ATOM     29  C   LIG    1       -6.302   2.841   2.145  0.00  0.00    +0.013 C 
ATOM     30  C   LIG    1       -7.529   2.306   1.403  0.00  0.00    +0.012 C 
ENDBRANCH  22  29
BRANCH  25  31
ATOM     31  O   LIG    1       -1.643  -0.337   1.301  0.00  0.00    -0.490 OA
BRANCH  31  32
ATOM     32  C   LIG    1       -1.828  -1.729   1.601  0.00  0.00    +0.232 C 
BRANCH  32  33
ATOM     33  C   LIG    1       -0.793  -2.493   0.836  0.00  0.00    +0.027 C 
ATOM     34  C   LIG    1       -0.199  -3.756   1.403  0.00  0.00    +0.007 C 
ATOM     35  C   LIG    1        0.644  -2.515   1.292  0.00  0.00    +0.007 C 
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  25  31
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 8