REMARK  Name = BDB012096
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.043  -0.102  -0.692  0.00  0.00    +0.073 A 
ATOM      2  C   LIG    1       -0.655   0.003  -0.725  0.00  0.00    -0.009 A 
ATOM      3  C   LIG    1        0.180   0.502   0.418  0.00  0.00    +0.047 C 
ATOM      4  C   LIG    1       -0.095  -0.476  -1.982  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1       -1.090  -0.972  -2.793  0.00  0.00    +0.069 A 
ATOM      6 BR   LIG    1       -0.839  -1.704  -4.551  0.00  0.00    -0.042 Br
ATOM      7  S   LIG    1       -2.635  -0.841  -2.125  0.00  0.00    -0.066 S 
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1        1.317  -0.475  -2.348  0.00  0.00    +0.246 C 
ATOM      9  N   LIG    1        1.914   0.755  -2.220  0.00  0.00    -0.307 N 
ATOM     10  H   LIG    1        1.377   1.538  -1.866  0.00  0.00    +0.149 HD
ATOM     11  O   LIG    1        1.909  -1.478  -2.729  0.00  0.00    -0.270 OA
BRANCH   9  12
ATOM     12  C   LIG    1        3.334   0.954  -2.383  0.00  0.00    +0.145 C 
BRANCH  12  13
ATOM     13  C   LIG    1        3.998   0.873  -1.040  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1        3.761   2.064  -0.157  0.00  0.00    +0.254 A 
ATOM     15  O   LIG    1        3.031   2.991  -0.497  0.00  0.00    -0.268 OA
ATOM     16  N   LIG    1        4.384   2.060   1.065  0.00  0.00    -0.326 N 
ATOM     17  H   LIG    1        4.214   2.874   1.643  0.00  0.00    +0.169 HD
ATOM     18  C   LIG    1        5.176   1.040   1.529  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        5.764   1.199   2.896  0.00  0.00    +0.063 C 
ATOM     20  C   LIG    1        5.378  -0.033   0.751  0.00  0.00    +0.024 A 
ATOM     21  C   LIG    1        4.780  -0.127  -0.575  0.00  0.00    -0.039 A 
ATOM     22  C   LIG    1        5.109  -1.396  -1.313  0.00  0.00    +0.044 C 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   4   8
BRANCH   1  23
ATOM     23  N   LIG    1       -2.869   0.320   0.318  0.00  0.00    -0.321 N 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.807  -0.579   1.025  0.00  0.00    +0.078 C 
ATOM     25  C   LIG    1       -5.158  -0.711   0.327  0.00  0.00    +0.050 C 
ATOM     26  C   LIG    1       -6.121  -1.528   1.188  0.00  0.00    +0.161 C 
ATOM     27  O   LIG    1       -5.461  -2.418   2.090  0.00  0.00    -0.380 OA
ATOM     28  C   LIG    1       -4.298  -3.008   1.519  0.00  0.00    +0.161 C 
ATOM     29  C   LIG    1       -3.207  -1.957   1.349  0.00  0.00    +0.050 C 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     30  C   LIG    1       -3.574   2.538  -0.553  0.00  0.00    +0.024 C 
ATOM     31  C   LIG    1       -2.963   1.760   0.604  0.00  0.00    +0.102 C 
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 6