REMARK  Name = BDB039752
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.140   0.313  -0.291  0.00  0.00    -0.183 N 
ATOM      2  H   LIG    1       -0.497   0.878   0.260  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.632  -0.725  -1.077  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.344  -1.462  -1.743  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.803  -0.852  -0.964  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.490   0.001  -0.138  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.808  -0.336  -0.217  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.981  -1.402  -1.084  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.279  -1.886  -1.279  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.339  -1.263  -0.591  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.165  -0.165   0.281  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.846   0.293   0.474  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.687  -1.731  -1.562  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.251   0.412   0.957  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.603   0.186   0.446  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.055   1.671   1.677  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.653   0.955  -0.451  0.00  0.00    +0.052 S 
ATOM     18  O   LIG    1       -2.864   1.227  -1.856  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1       -2.674   2.045   0.503  0.00  0.00    -0.155 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.327  -0.972   1.452  0.00  0.00    +0.039 C 
ATOM     21  C   LIG    1       -3.764  -0.377   0.114  0.00  0.00    +0.181 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -5.199   0.136  -0.008  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1       -5.946  -0.148  -1.180  0.00  0.00    +0.047 A 
ATOM     24 CL   LIG    1       -5.328  -1.115  -2.481  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1       -7.252   0.328  -1.359  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -7.857   1.103  -0.382  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -7.153   1.401   0.777  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -5.843   0.929   0.966  0.00  0.00    +0.047 A 
ATOM     29 CL   LIG    1       -5.123   1.397   2.466  0.00  0.00    -0.083 Cl
ENDBRANCH  21  22
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5