REMARK  Name = BDB041513
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.428  -0.109   0.771  0.00  0.00    +0.282 C 
ATOM      2  N   LIG    1        0.044   1.235   0.847  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.619   1.922   0.365  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.270  -1.050   1.110  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        3.625   0.694  -0.820  0.00  0.00    +0.220 A 
ATOM      6  C   LIG    1        4.284  -0.529  -0.928  0.00  0.00    +0.035 A 
ATOM      7  C   LIG    1        3.632  -1.665  -0.427  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1        2.366  -1.548   0.137  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1        1.793  -0.286   0.185  0.00  0.00    +0.131 A 
ATOM     10  N   LIG    1        2.393   0.843  -0.289  0.00  0.00    -0.208 NA
BRANCH   5  12
ATOM     11  C   LIG    1        3.590   3.031  -1.065  0.00  0.00    +0.279 C 
ATOM     12  O   LIG    1        4.281   1.808  -1.305  0.00  0.00    -0.479 OA
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        5.664  -0.640  -1.515  0.00  0.00    +0.184 C 
BRANCH  13  14
ATOM     14  N   LIG    1        6.679  -0.623  -0.472  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        7.112  -1.783   0.067  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        8.024  -1.393   0.961  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        8.188   0.003   0.988  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        7.308   0.476   0.044  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -1.450   1.788   1.312  0.00  0.00    +0.096 S 
ATOM     20  O   LIG    1       -1.594   1.469   2.719  0.00  0.00    -0.148 OA
ATOM     21  O   LIG    1       -1.508   3.170   0.869  0.00  0.00    -0.148 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -2.636   0.862   0.343  0.00  0.00    +0.239 A 
ATOM     23  C   LIG    1       -2.486   0.710  -1.030  0.00  0.00    +0.165 A 
ATOM     24  C   LIG    1       -3.482  -0.023  -1.669  0.00  0.00    +0.051 A 
ATOM     25  C   LIG    1       -4.556  -0.549  -0.937  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1       -4.634  -0.337   0.439  0.00  0.00    +0.049 A 
ATOM     27  N   LIG    1       -3.679   0.376   1.078  0.00  0.00    -0.228 NA
BRANCH  26  28
ATOM     28  C   LIG    1       -5.769  -0.877   1.314  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1       -6.474   0.309   2.003  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -6.836  -1.680   0.544  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -5.167  -1.801   2.392  0.00  0.00    +0.017 C 
ENDBRANCH  26  28
BRANCH  23  32
ATOM     32  O   LIG    1       -1.402   1.261  -1.648  0.00  0.00    -0.492 OA
ATOM     33  C   LIG    1       -1.363   1.218  -3.069  0.00  0.00    +0.277 C 
ENDBRANCH  23  32
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8