REMARK  Name = BDB012127
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.539   0.642   0.123  0.00  0.00    +0.246 C 
ATOM      2  N   LIG    1        1.359   1.613  -0.414  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        0.934   2.287  -1.034  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.901  -0.087   1.039  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1       -3.173   0.231  -0.331  0.00  0.00    +0.073 A 
ATOM      6  C   LIG    1       -1.992   0.221   0.397  0.00  0.00    -0.009 A 
ATOM      7  C   LIG    1       -1.913  -0.128   1.855  0.00  0.00    +0.047 C 
ATOM      8  C   LIG    1       -0.829   0.588  -0.412  0.00  0.00    +0.062 A 
ATOM      9  C   LIG    1       -1.229   0.834  -1.711  0.00  0.00    +0.069 A 
ATOM     10 BR   LIG    1       -0.105   1.276  -3.206  0.00  0.00    -0.042 Br
ATOM     11  S   LIG    1       -2.898   0.684  -1.958  0.00  0.00    -0.066 S 
BRANCH   5  12
ATOM     12  N   LIG    1       -4.419  -0.065   0.168  0.00  0.00    -0.325 N 
BRANCH  12  14
ATOM     13  C   LIG    1       -6.063   1.002   1.651  0.00  0.00    +0.024 C 
ATOM     14  C   LIG    1       -5.323   1.090   0.323  0.00  0.00    +0.102 C 
ENDBRANCH  12  14
BRANCH  12  15
ATOM     15  C   LIG    1       -5.070  -1.281  -0.360  0.00  0.00    +0.102 C 
ATOM     16  C   LIG    1       -4.351  -2.539   0.105  0.00  0.00    +0.024 C 
ENDBRANCH  12  15
ENDBRANCH   5  12
ENDBRANCH   1   8
BRANCH   2  17
ATOM     17  C   LIG    1        2.600   1.996   0.237  0.00  0.00    +0.145 C 
BRANCH  17  18
ATOM     18  C   LIG    1        3.664   0.943   0.112  0.00  0.00    +0.037 A 
ATOM     19  C   LIG    1        4.318   0.558   1.409  0.00  0.00    +0.254 A 
ATOM     20  O   LIG    1        4.082   1.138   2.466  0.00  0.00    -0.268 OA
ATOM     21  N   LIG    1        5.239  -0.457   1.356  0.00  0.00    -0.326 N 
ATOM     22  H   LIG    1        5.647  -0.712   2.247  0.00  0.00    +0.169 HD
ATOM     23  C   LIG    1        5.631  -1.095   0.207  0.00  0.00    +0.016 A 
ATOM     24  C   LIG    1        6.650  -2.182   0.342  0.00  0.00    +0.063 C 
ATOM     25  C   LIG    1        5.094  -0.716  -0.961  0.00  0.00    +0.024 A 
ATOM     26  C   LIG    1        4.095   0.342  -1.022  0.00  0.00    -0.039 A 
ATOM     27  C   LIG    1        3.624   0.681  -2.407  0.00  0.00    +0.044 C 
ENDBRANCH  17  18
ENDBRANCH   2  17
TORSDOF 6