REMARK  Name = BDB057456
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.341   0.562  -1.487  0.00  0.00    +0.040 A 
ATOM      2  C   LIG    1       -0.823   0.641  -0.699  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1       -2.033   0.924  -1.356  0.00  0.00    +0.070 A 
ATOM      4  C   LIG    1       -2.096   1.150  -2.727  0.00  0.00    +0.089 A 
ATOM      5  N   LIG    1       -3.374   1.430  -3.119  0.00  0.00    -0.233 NA
ATOM      6  C   LIG    1       -4.110   1.390  -2.028  0.00  0.00    +0.108 A 
ATOM      7  C   LIG    1       -5.566   1.679  -1.993  0.00  0.00    +0.086 C 
ATOM      8  C   LIG    1       -0.927   1.089  -3.499  0.00  0.00    +0.030 A 
ATOM      9  N   LIG    1       -3.343   1.049  -0.929  0.00  0.00    -0.323 N 
ATOM     10  C   LIG    1        0.287   0.793  -2.868  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1  13
ATOM     11  N   LIG    1        1.623  -0.538   0.282  0.00  0.00    -0.186 N 
ATOM     12  H   LIG    1        0.766  -0.984   0.598  0.00  0.00    +0.176 HD
ATOM     13  C   LIG    1        1.665   0.219  -0.896  0.00  0.00    +0.263 C 
ATOM     14  O   LIG    1        2.702   0.619  -1.400  0.00  0.00    -0.269 OA
BRANCH  11  15
ATOM     15  S   LIG    1        2.958  -1.194   1.023  0.00  0.00    +0.045 S 
ATOM     16  O   LIG    1        3.714  -1.934   0.041  0.00  0.00    -0.155 OA
ATOM     17  O   LIG    1        2.423  -1.858   2.195  0.00  0.00    -0.155 OA
BRANCH  15  18
ATOM     18  C   LIG    1        3.867   0.255   1.574  0.00  0.00    +0.189 C 
BRANCH  18  19
ATOM     19  C   LIG    1        5.085  -0.114   2.421  0.00  0.00    +0.024 C 
BRANCH  19  20
ATOM     20  C   LIG    1        6.429   0.162   1.737  0.00  0.00    +0.001 C 
BRANCH  20  22
ATOM     21  C   LIG    1        8.079  -0.477  -0.054  0.00  0.00    +0.004 C 
ATOM     22  C   LIG    1        6.683  -0.704   0.504  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH  11  15
ENDBRANCH   1  13
BRANCH   9  23
ATOM     23  C   LIG    1       -3.798   0.960   0.455  0.00  0.00    +0.160 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.744  -0.192   0.717  0.00  0.00    -0.009 A 
ATOM     25  C   LIG    1       -4.335  -1.538   0.741  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1       -2.688  -2.003   0.526  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -5.256  -2.563   0.982  0.00  0.00    +0.040 A 
ATOM     28  C   LIG    1       -6.591  -2.256   1.215  0.00  0.00    +0.042 A 
ATOM     29 CL   LIG    1       -7.722  -3.517   1.514  0.00  0.00    -0.083 Cl
ATOM     30  C   LIG    1       -7.017  -0.932   1.221  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -6.098   0.092   0.979  0.00  0.00    +0.008 A 
ENDBRANCH  23  24
ENDBRANCH   9  23
TORSDOF 8