REMARK  Name = BDB061045
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.083   2.430  -3.797  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -0.428   1.613  -2.585  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1        0.084   1.860  -1.303  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1       -0.301   1.065  -0.203  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -1.181  -0.015  -0.348  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1       -1.704  -0.237  -1.628  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1       -1.337   0.558  -2.724  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1       -1.580  -0.821   0.779  0.00  0.00    -0.273 N 
ATOM      9  C   LIG    1       -2.293  -2.023   0.596  0.00  0.00    +0.244 C 
ATOM     10  O   LIG    1       -2.052  -2.795  -0.343  0.00  0.00    -0.273 OA
ATOM     11  C   LIG    1       -1.129  -0.432   2.114  0.00  0.00    +0.138 C 
BRANCH   9  12
ATOM     12  C   LIG    1       -3.300  -2.439   1.701  0.00  0.00    +0.194 C 
ATOM     13  C   LIG    1       -4.234  -3.559   1.229  0.00  0.00    +0.043 C 
BRANCH  12  14
ATOM     14  N   LIG    1       -4.059  -1.291   2.233  0.00  0.00    -0.218 N 
ATOM     15  C   LIG    1       -4.873  -0.539   1.385  0.00  0.00    +0.269 A 
ATOM     16  O   LIG    1       -4.965  -0.702   0.172  0.00  0.00    -0.266 OA
ATOM     17  C   LIG    1       -5.657   0.546   2.010  0.00  0.00    +0.093 A 
ATOM     18  C   LIG    1       -5.605   0.730   3.327  0.00  0.00    +0.066 A 
ATOM     19 CL   LIG    1       -6.480   1.951   4.146  0.00  0.00    -0.082 Cl
ATOM     20  C   LIG    1       -4.765  -0.189   4.106  0.00  0.00    +0.153 A 
ATOM     21  N   LIG    1       -4.037  -1.141   3.612  0.00  0.00    -0.174 NA
ENDBRANCH  12  14
ENDBRANCH   9  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1        1.244   3.179  -0.977  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1        1.420   3.296   0.456  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        0.887   4.327  -1.782  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        2.661   2.554  -1.623  0.00  0.00    -0.190 NA
ATOM     26  H   LIG    1        3.158   3.225  -2.208  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        3.455   1.615  -0.816  0.00  0.00    +0.112 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.205   0.653  -1.737  0.00  0.00    +0.072 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.189  -0.170  -0.951  0.00  0.00    +0.043 A 
ATOM     30  N   LIG    1        6.414   0.377  -0.758  0.00  0.00    -0.260 NA
ATOM     31  C   LIG    1        7.303  -0.335  -0.034  0.00  0.00    +0.111 A 
ATOM     32  C   LIG    1        7.031  -1.572   0.522  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        5.769  -2.116   0.322  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        4.830  -1.408  -0.425  0.00  0.00    +0.023 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8