REMARK  Name = BDB062642
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.216  -0.251  -0.714  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1        1.580  -1.023  -1.273  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -0.216  -0.258  -0.703  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1       -0.901   0.923  -0.415  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -2.288   0.884  -0.370  0.00  0.00    -0.023 A 
ATOM      6  C   LIG    1       -3.208   2.011  -0.041  0.00  0.00    +0.056 C 
ATOM      7  C   LIG    1       -4.583   1.372  -0.266  0.00  0.00    +0.118 C 
ATOM      8  N   LIG    1       -4.378  -0.072  -0.492  0.00  0.00    -0.271 N 
ATOM      9  C   LIG    1       -5.367  -1.016  -0.723  0.00  0.00    +0.222 C 
ATOM     10  O   LIG    1       -5.145  -2.177  -1.072  0.00  0.00    -0.275 OA
ATOM     11  C   LIG    1       -2.990  -0.301  -0.597  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1       -2.313  -1.480  -0.862  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1       -0.914  -1.457  -0.909  0.00  0.00    +0.026 A 
BRANCH   9  14
ATOM     14  C   LIG    1       -6.810  -0.561  -0.467  0.00  0.00    +0.069 C 
ATOM     15  C   LIG    1       -7.798  -1.411  -1.268  0.00  0.00    +0.017 C 
ATOM     16  C   LIG    1       -7.124  -0.665   1.025  0.00  0.00    +0.017 C 
ENDBRANCH   9  14
ENDBRANCH   1   3
BRANCH   1  17
ATOM     17  S   LIG    1        1.925  -0.392   0.836  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        2.033  -1.819   1.072  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        1.278   0.478   1.793  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1        3.765   1.553   0.141  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1        3.566   0.231   0.547  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1        4.654  -0.637   0.755  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1        5.979  -0.219   0.555  0.00  0.00    -0.042 A 
ATOM     24  C   LIG    1        6.156   1.111   0.138  0.00  0.00    +0.007 A 
ATOM     25  C   LIG    1        5.076   1.982  -0.067  0.00  0.00    +0.048 A 
BRANCH  23  26
ATOM     26  C   LIG    1        7.186  -1.113   0.765  0.00  0.00    +0.019 C 
ATOM     27  C   LIG    1        7.130  -2.592   0.468  0.00  0.00    +0.009 C 
ATOM     28  C   LIG    1        7.224  -2.119   1.891  0.00  0.00    +0.009 C 
ENDBRANCH  23  26
BRANCH  20  30
ATOM     29  C   LIG    1        2.865   3.729  -0.257  0.00  0.00    +0.277 C 
ATOM     30  O   LIG    1        2.663   2.337  -0.050  0.00  0.00    -0.493 OA
ENDBRANCH  20  30
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6