REMARK  Name = BDB039720
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.106   0.424   1.679  0.00  0.00    +0.075 S 
ATOM      2  O   LIG    1       -2.183   1.844   1.427  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.437  -0.136   2.975  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   8
ATOM      4  C   LIG    1       -5.316  -2.601  -2.518  0.00  0.00    +0.044 C 
ATOM      5  C   LIG    1       -4.538  -1.884  -1.454  0.00  0.00    -0.050 A 
ATOM      6  C   LIG    1       -5.108  -0.803  -0.768  0.00  0.00    +0.013 A 
ATOM      7  C   LIG    1       -4.396  -0.086   0.214  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1       -3.066  -0.469   0.478  0.00  0.00    +0.116 A 
ATOM      9  C   LIG    1       -2.492  -1.556  -0.201  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1       -3.222  -2.249  -1.168  0.00  0.00    +0.005 A 
BRANCH   7  11
ATOM     11  C   LIG    1       -5.094   0.997   0.919  0.00  0.00    -0.016 A 
ATOM     12  C   LIG    1       -5.622   0.792   2.204  0.00  0.00    +0.008 A 
ATOM     13  C   LIG    1       -6.300   1.816   2.869  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -6.464   3.056   2.256  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -5.950   3.274   0.980  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -5.272   2.250   0.315  0.00  0.00    +0.008 A 
ENDBRANCH   7  11
ENDBRANCH   1   8
BRANCH   1  17
ATOM     17  N   LIG    1       -0.522  -0.021   1.444  0.00  0.00    -0.179 N 
ATOM     18  H   LIG    1       -0.121  -0.468   2.258  0.00  0.00    +0.177 HD
ATOM     19  C   LIG    1        0.247   0.386   0.348  0.00  0.00    +0.298 C 
ATOM     20  O   LIG    1       -0.258   0.825  -0.675  0.00  0.00    -0.265 OA
BRANCH  19  21
ATOM     21  C   LIG    1        1.667   0.170   0.538  0.00  0.00    +0.192 A 
ATOM     22  O   LIG    1        2.472   0.215  -0.572  0.00  0.00    -0.450 OA
ATOM     23  C   LIG    1        3.749  -0.016  -0.166  0.00  0.00    +0.138 A 
ATOM     24  C   LIG    1        3.790  -0.206   1.203  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1        5.033  -0.454   1.795  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        6.174  -0.502   0.968  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        6.133  -0.302  -0.428  0.00  0.00    +0.033 A 
ATOM     28  C   LIG    1        4.868  -0.060  -1.000  0.00  0.00    +0.070 A 
ATOM     29  C   LIG    1        2.449  -0.087   1.654  0.00  0.00    +0.063 A 
BRANCH  27  30
ATOM     30  N   LIG    1        7.288  -0.382  -1.220  0.00  0.00    -0.336 N 
ATOM     31  C   LIG    1        8.601  -0.434  -0.581  0.00  0.00    +0.129 C 
ATOM     32  C   LIG    1        7.261   0.197  -2.563  0.00  0.00    +0.129 C 
ENDBRANCH  27  30
ENDBRANCH  19  21
ENDBRANCH   1  17
TORSDOF 5