REMARK  Name = BDB062640
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.095   2.157  -2.261  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1        1.538   3.001  -1.906  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   8
ATOM      3  C   LIG    1       -4.611  -0.310   0.015  0.00  0.00    +0.220 C 
ATOM      4  N   LIG    1       -3.513   0.447   0.395  0.00  0.00    -0.271 N 
ATOM      5  C   LIG    1       -2.435   0.806  -0.436  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -1.497   1.546   0.287  0.00  0.00    -0.023 A 
ATOM      7  C   LIG    1       -0.332   2.012  -0.306  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1       -0.115   1.725  -1.655  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -1.060   0.993  -2.387  0.00  0.00    +0.026 A 
ATOM     10  C   LIG    1       -1.911   1.708   1.713  0.00  0.00    +0.056 C 
ATOM     11  C   LIG    1       -2.230   0.527  -1.776  0.00  0.00    +0.025 A 
ATOM     12  C   LIG    1       -3.294   1.046   1.723  0.00  0.00    +0.118 C 
ATOM     13  O   LIG    1       -4.759  -0.814  -1.097  0.00  0.00    -0.275 OA
BRANCH   3  15
ATOM     14  C   LIG    1       -6.861  -1.304   0.620  0.00  0.00    +0.013 C 
ATOM     15  C   LIG    1       -5.663  -0.502   1.102  0.00  0.00    +0.093 C 
ENDBRANCH   3  15
ENDBRANCH   1   8
BRANCH   1  16
ATOM     16  S   LIG    1        2.238   1.011  -2.756  0.00  0.00    +0.076 S 
ATOM     17  O   LIG    1        1.679   0.171  -3.791  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1        3.437   1.785  -3.027  0.00  0.00    -0.150 OA
BRANCH  16  19
ATOM     19  C   LIG    1        2.553   0.068  -1.274  0.00  0.00    +0.150 A 
ATOM     20  C   LIG    1        1.832  -1.088  -0.956  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1        2.156  -1.763   0.224  0.00  0.00    +0.048 A 
ATOM     22  C   LIG    1        3.178  -1.297   1.062  0.00  0.00    +0.007 A 
ATOM     23  C   LIG    1        3.921  -0.152   0.750  0.00  0.00    -0.042 A 
ATOM     24  C   LIG    1        3.585   0.523  -0.431  0.00  0.00    +0.036 A 
BRANCH  23  25
ATOM     25  C   LIG    1        5.017   0.347   1.658  0.00  0.00    +0.019 C 
ATOM     26  C   LIG    1        6.402   0.597   1.108  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1        6.166  -0.564   2.025  0.00  0.00    +0.009 C 
ENDBRANCH  23  25
BRANCH  20  28
ATOM     28  O   LIG    1        0.850  -1.492  -1.810  0.00  0.00    -0.493 OA
ATOM     29  C   LIG    1       -0.014  -2.545  -1.405  0.00  0.00    +0.277 C 
ENDBRANCH  20  28
ENDBRANCH  16  19
ENDBRANCH   1  16
TORSDOF 6