REMARK  Name = BDB039181
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        5.708   1.468  -1.718  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        5.041   0.490  -1.002  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.628   0.717  -0.720  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.889  -0.489  -0.197  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        3.546  -1.714   0.061  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.830  -2.826   0.526  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        1.457  -2.757   0.781  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        0.820  -1.532   0.548  0.00  0.00    +0.069 A 
ATOM      9  N   LIG    1       -0.490  -1.100   0.689  0.00  0.00    -0.323 N 
ATOM     10  C   LIG    1       -0.543   0.219   0.273  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1        0.655   0.636  -0.089  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        5.021  -1.844  -0.227  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.506  -0.423   0.068  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        5.728  -0.492  -0.174  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        5.157   2.425  -2.250  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -1.762   1.099   0.217  0.00  0.00    +0.055 C 
ATOM     17  C   LIG    1       -1.886   1.773  -1.157  0.00  0.00    +0.012 C 
ATOM     18  C   LIG    1       -3.184   2.577  -1.273  0.00  0.00    +0.015 C 
ATOM     19  C   LIG    1       -3.631   3.221   0.049  0.00  0.00    +0.098 C 
ATOM     20  C   LIG    1       -2.441   3.458   0.982  0.00  0.00    +0.015 C 
ATOM     21  C   LIG    1       -1.723   2.153   1.341  0.00  0.00    +0.012 C 
BRANCH  19  22
ATOM     22  C   LIG    1       -4.381   4.509  -0.214  0.00  0.00    +0.308 C 
ATOM     23  O   LIG    1       -4.092   5.628   0.173  0.00  0.00    -0.251 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -5.501   4.308  -0.938  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -5.887   5.205  -1.028  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH  10  16
BRANCH   1  27
ATOM     26  C   LIG    1        7.772   2.239  -2.513  0.00  0.00    +0.282 C 
ATOM     27  O   LIG    1        7.052   1.253  -1.773  0.00  0.00    -0.454 OA
ENDBRANCH   1  27
BRANCH   9  28
ATOM     28  C   LIG    1       -1.580  -1.959   1.160  0.00  0.00    +0.107 C 
ATOM     29  C   LIG    1       -2.322  -1.387   2.373  0.00  0.00    +0.033 C 
BRANCH  28  30
ATOM     30  C   LIG    1       -2.494  -2.369  -0.003  0.00  0.00    +0.168 C 
BRANCH  30  31
ATOM     31  N   LIG    1       -3.456  -3.390   0.367  0.00  0.00    -0.268 N 
ATOM     32  N   LIG    1       -3.020  -4.606   0.750  0.00  0.00    -0.178 NA
ATOM     33  C   LIG    1       -4.150  -5.280   0.995  0.00  0.00    +0.154 A 
ATOM     34  C   LIG    1       -5.294  -4.493   0.779  0.00  0.00    +0.078 A 
ATOM     35 CL   LIG    1       -6.902  -4.971   0.982  0.00  0.00    -0.080 Cl
ATOM     36  C   LIG    1       -4.815  -3.271   0.375  0.00  0.00    +0.128 A 
ENDBRANCH  30  31
ENDBRANCH  28  30
ENDBRANCH   9  28
TORSDOF 7