REMARK  Name = BDB058946
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.631   5.727   0.259  0.00  0.00    +0.051 C 
ATOM      2  C   LIG    1       -0.546   4.236   0.216  0.00  0.00    -0.011 A 
ATOM      3  S   LIG    1        1.010   3.494   0.153  0.00  0.00    -0.090 S 
ATOM      4  C   LIG    1        0.276   1.932   0.139  0.00  0.00    +0.066 A 
ATOM      5  C   LIG    1        0.558   0.521   0.094  0.00  0.00    +0.108 A 
ATOM      6  N   LIG    1       -0.540  -0.264   0.074  0.00  0.00    -0.162 NA
ATOM      7  N   LIG    1       -1.530   0.689   0.130  0.00  0.00    -0.194 N 
ATOM      8  C   LIG    1       -2.873   0.269   0.143  0.00  0.00    +0.282 C 
ATOM      9  O   LIG    1       -3.762   1.116   0.189  0.00  0.00    -0.265 OA
ATOM     10  C   LIG    1       -1.089   2.007   0.165  0.00  0.00    +0.086 A 
ATOM     11  C   LIG    1       -1.592   3.334   0.216  0.00  0.00    +0.039 A 
ENDROOT
BRANCH   8  12
ATOM     12  C   LIG    1       -3.248  -1.150   0.103  0.00  0.00    +0.078 A 
ATOM     13  C   LIG    1       -3.419  -1.793  -1.126  0.00  0.00    +0.055 A 
ATOM     14 CL   LIG    1       -3.196  -0.975  -2.631  0.00  0.00    -0.083 Cl
ATOM     15  C   LIG    1       -3.776  -3.143  -1.160  0.00  0.00    +0.021 A 
ATOM     16  C   LIG    1       -3.959  -3.850   0.030  0.00  0.00    +0.003 A 
ATOM     17  C   LIG    1       -3.783  -3.207   1.256  0.00  0.00    +0.021 A 
ATOM     18  C   LIG    1       -3.426  -1.857   1.296  0.00  0.00    +0.055 A 
ATOM     19 CL   LIG    1       -3.209  -1.121   2.844  0.00  0.00    -0.083 Cl
ENDBRANCH   8  12
BRANCH   5  20
ATOM     20  C   LIG    1        1.903  -0.043   0.040  0.00  0.00    +0.003 A 
ATOM     21  C   LIG    1        2.956   0.491   0.797  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1        4.235  -0.072   0.732  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1        4.467  -1.187  -0.078  0.00  0.00    +0.059 A 
ATOM     24  C   LIG    1        3.430  -1.725  -0.846  0.00  0.00    +0.015 A 
ATOM     25  C   LIG    1        2.154  -1.157  -0.778  0.00  0.00    +0.011 A 
BRANCH  23  26
ATOM     26  C   LIG    1        5.832  -1.758  -0.119  0.00  0.00    +0.337 C 
ATOM     27  O   LIG    1        6.840  -1.076  -0.132  0.00  0.00    -0.245 OA
BRANCH  26  28
ATOM     28  O   LIG    1        5.838  -3.108  -0.095  0.00  0.00    -0.477 OA
ATOM     29  H   LIG    1        4.970  -3.514   0.090  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  23  26
ENDBRANCH   5  20
TORSDOF 4