REMARK  Name = BDB037115
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.118  -1.093  -0.464  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1       -1.259  -1.999   0.592  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1       -0.486  -2.271   1.187  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -2.059  -0.548  -1.018  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        1.843   0.790  -1.836  0.00  0.00    +0.126 A 
ATOM      6  C   LIG    1        2.911  -0.088  -1.608  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1        2.646  -1.321  -0.989  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        1.344  -1.667  -0.612  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        0.284  -0.784  -0.856  0.00  0.00    +0.042 A 
ATOM     10  C   LIG    1        0.537   0.440  -1.485  0.00  0.00    +0.059 A 
BRANCH   5  12
ATOM     11  C   LIG    1        1.827   3.094  -1.637  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1        2.088   1.972  -2.482  0.00  0.00    -0.495 OA
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        4.325   0.284  -1.987  0.00  0.00    +0.182 C 
BRANCH  13  14
ATOM     14  N   LIG    1        5.097   0.701  -0.823  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        4.986   1.957  -0.339  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        5.840   1.979   0.688  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        6.504   0.752   0.860  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        6.009  -0.056  -0.136  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -2.721  -2.567   1.164  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.386  -3.244   2.402  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.346  -3.280   0.072  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -3.609  -1.101   1.604  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -4.907  -0.852   1.159  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -5.561   0.320   1.558  0.00  0.00    +0.047 A 
ATOM     25  C   LIG    1       -4.914   1.249   2.373  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -3.616   1.002   2.816  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -2.966  -0.173   2.441  0.00  0.00    +0.032 A 
BRANCH  23  28
ATOM     28  O   LIG    1       -5.613  -1.765   0.429  0.00  0.00    -0.493 OA
ATOM     29  C   LIG    1       -5.688  -1.371  -0.943  0.00  0.00    +0.277 C 
ENDBRANCH  23  28
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 7