REMARK  Name = BDB039788
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.329   0.820  -0.170  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.098   0.947  -1.333  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.704   0.865  -2.263  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.840   0.818   0.941  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.508  -0.367   0.306  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        4.251  -0.257   0.934  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.145   0.110   0.164  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.195   0.389  -1.189  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.867   0.718  -1.568  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.081   0.618  -0.429  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.434   0.306  -1.833  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.874   0.245   0.627  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.562  -0.066  -1.073  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.540  -1.154   2.411  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        6.663  -0.713   1.022  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        7.815  -1.242   0.292  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -2.618   1.632  -1.354  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1       -2.973   1.618  -2.759  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.508   2.861  -0.602  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -3.687   0.473  -0.541  0.00  0.00    +0.134 A 
ATOM     21  C   LIG    1       -4.938   0.933  -0.108  0.00  0.00    +0.100 A 
ATOM     22  C   LIG    1       -5.785   0.026   0.575  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -7.049   0.512   0.996  0.00  0.00    +0.014 A 
ATOM     24  C   LIG    1       -7.431   1.823   0.747  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -6.544   2.623   0.069  0.00  0.00    +0.111 A 
ATOM     26  C   LIG    1       -5.325  -1.302   0.771  0.00  0.00    +0.135 A 
ATOM     27  C   LIG    1       -4.091  -1.753   0.296  0.00  0.00    +0.035 A 
ATOM     28  N   LIG    1       -5.338   2.196  -0.357  0.00  0.00    -0.253 NA
ATOM     29  C   LIG    1       -3.269  -0.858  -0.370  0.00  0.00    +0.033 A 
BRANCH  26  30
ATOM     30  N   LIG    1       -6.146  -2.277   1.469  0.00  0.00    +0.057 N 
ATOM     31  O   LIG    1       -6.458  -3.296   0.841  0.00  0.00    -0.126 OA
ATOM     32  O   LIG    1       -6.453  -2.029   2.642  0.00  0.00    -0.126 OA
ENDBRANCH  26  30
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5