REMARK  Name = BDB012161
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.208   0.920   0.743  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -0.783  -0.133   0.268  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1        0.482  -0.636   0.586  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1        1.156  -1.658  -0.216  0.00  0.00    +0.108 C 
ATOM      5  C   LIG    1        2.165  -2.464   0.601  0.00  0.00    +0.029 C 
ATOM      6  C   LIG    1        3.120  -1.597   1.431  0.00  0.00    +0.049 C 
ATOM      7  C   LIG    1        2.336  -0.546   2.224  0.00  0.00    +0.029 C 
ATOM      8  C   LIG    1        1.363   0.242   1.354  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1        4.201  -0.969   0.591  0.00  0.00    +0.106 A 
ATOM     10  S   LIG    1        5.803  -0.806   1.192  0.00  0.00    -0.050 S 
ATOM     11  C   LIG    1        6.232  -0.067  -0.306  0.00  0.00    +0.132 A 
ATOM     12  N   LIG    1        5.212   0.018  -1.141  0.00  0.00    -0.141 NA
ATOM     13  N   LIG    1        4.044  -0.499  -0.626  0.00  0.00    -0.146 NA
BRANCH  11  14
ATOM     14  C   LIG    1        7.595   0.415  -0.603  0.00  0.00    +0.009 A 
ATOM     15  C   LIG    1        7.838   1.040  -1.839  0.00  0.00    +0.010 A 
ATOM     16  C   LIG    1        9.108   1.516  -2.176  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       10.163   1.376  -1.280  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        9.947   0.761  -0.050  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        8.675   0.284   0.286  0.00  0.00    +0.010 A 
ENDBRANCH  11  14
ENDBRANCH   6   9
BRANCH   2  20
ATOM     20  C   LIG    1       -1.632  -0.964  -0.686  0.00  0.00    +0.096 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.038  -0.403  -0.917  0.00  0.00    +0.017 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.962  -0.614   0.284  0.00  0.00    +0.075 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -5.369  -0.169  -0.040  0.00  0.00    +0.110 A 
ATOM     24  N   LIG    1       -6.097  -1.020  -0.829  0.00  0.00    -0.310 N 
ATOM     25  H   LIG    1       -5.706  -1.893  -1.153  0.00  0.00    +0.170 HD
ATOM     26  C   LIG    1       -7.385  -0.765  -1.223  0.00  0.00    +0.259 A 
ATOM     27  O   LIG    1       -8.017  -1.547  -1.923  0.00  0.00    -0.267 OA
ATOM     28  C   LIG    1       -7.955   0.506  -0.747  0.00  0.00    +0.065 A 
ATOM     29  C   LIG    1       -7.141   1.315   0.050  0.00  0.00    +0.078 A 
ATOM     30  C   LIG    1       -7.656   2.527   0.513  0.00  0.00    +0.028 A 
ATOM     31  C   LIG    1       -8.958   2.919   0.186  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1       -9.759   2.099  -0.610  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -9.259   0.886  -1.082  0.00  0.00    +0.015 A 
ATOM     34  N   LIG    1       -5.828   0.956   0.400  0.00  0.00    -0.234 NA
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 6