REMARK  Name = BDB052233
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.768   1.805  -0.371  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1        0.430   2.173  -0.857  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1        1.430   2.328   0.020  0.00  0.00    +0.124 A 
ATOM      4  C   LIG    1        1.251   2.158   1.369  0.00  0.00    +0.083 A 
ATOM      5  C   LIG    1       -0.017   1.807   1.751  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1       -0.390   1.543   3.405  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1       -1.046   1.623   0.918  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1        2.659   2.688  -0.529  0.00  0.00    -0.329 N 
ATOM      9  H   LIG    1        2.493   2.777  -1.532  0.00  0.00    +0.147 HD
BRANCH   8  10
ATOM     10  C   LIG    1        3.783   1.788  -0.248  0.00  0.00    +0.107 C 
BRANCH  10  11
ATOM     11  C   LIG    1        3.617   0.426  -0.938  0.00  0.00    +0.054 C 
BRANCH  11  12
ATOM     12  C   LIG    1        4.795  -0.480  -0.680  0.00  0.00    -0.046 A 
ATOM     13  C   LIG    1        4.818  -1.308   0.451  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1        5.917  -2.132   0.700  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1        7.001  -2.133  -0.175  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1        6.990  -1.309  -1.299  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        5.892  -0.484  -1.551  0.00  0.00    +0.004 A 
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  18
ATOM     18  S   LIG    1       -2.075   1.634  -1.548  0.00  0.00    -0.066 S 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.489  -0.142  -1.387  0.00  0.00    +0.193 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.238  -0.524  -0.109  0.00  0.00    -0.016 A 
ATOM     21  C   LIG    1       -4.637  -0.247   0.050  0.00  0.00    -0.013 A 
ATOM     22  C   LIG    1       -5.281  -0.637   1.256  0.00  0.00    -0.018 A 
ATOM     23  C   LIG    1       -6.651  -0.390   1.446  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1       -7.412   0.242   0.467  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -6.809   0.638  -0.716  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -4.553  -1.268   2.270  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -3.196  -1.522   2.120  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -5.446   0.398  -0.920  0.00  0.00    +0.009 A 
ATOM     29  C   LIG    1       -2.548  -1.154   0.946  0.00  0.00    +0.006 A 
ENDBRANCH  19  20
BRANCH  19  31
ATOM     30  O   LIG    1       -1.403  -1.922  -2.658  0.00  0.00    -0.249 OA
ATOM     31  C   LIG    1       -1.338  -1.052  -1.798  0.00  0.00    +0.323 C 
BRANCH  31  32
ATOM     32  O   LIG    1       -0.173  -0.893  -1.139  0.00  0.00    -0.480 OA
ATOM     33  H   LIG    1        0.419  -1.550  -1.562  0.00  0.00    +0.295 HD
ENDBRANCH  31  32
ENDBRANCH  19  31
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 9