REMARK  Name = BDB039790
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.033  -1.754   1.591  0.00  0.00    -0.178 N 
ATOM      2  H   LIG    1       -0.461  -2.142   2.330  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.485  -0.893   0.634  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.172  -0.310  -0.191  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.961  -0.796   0.704  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.583   0.039  -0.191  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.920  -0.019   0.045  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.185  -0.887   1.088  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.519  -1.075   1.465  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.520  -0.367   0.769  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.247   0.532  -0.285  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.897   0.689  -0.658  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.924  -1.387   1.509  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.282   1.201  -0.959  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.553   1.402  -0.261  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.946   2.217  -1.955  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.640  -1.797   1.992  0.00  0.00    +0.094 S 
ATOM     18  O   LIG    1       -2.822  -3.099   2.604  0.00  0.00    -0.148 OA
ATOM     19  O   LIG    1       -2.941  -0.606   2.749  0.00  0.00    -0.148 OA
BRANCH  17  28
ATOM     20  C   LIG    1       -4.778   1.409  -0.293  0.00  0.00    +0.062 A 
ATOM     21  N   LIG    1       -4.157   0.545   0.449  0.00  0.00    -0.168 NA
ATOM     22  N   LIG    1       -4.223  -0.741  -0.002  0.00  0.00    -0.193 N 
ATOM     23  C   LIG    1       -4.895  -1.174  -1.136  0.00  0.00    +0.157 A 
ATOM     24  N   LIG    1       -4.792  -2.473  -1.304  0.00  0.00    -0.229 NA
ATOM     25  C   LIG    1       -4.011  -2.902  -0.260  0.00  0.00    +0.086 A 
ATOM     26  C   LIG    1       -3.669  -4.339  -0.133  0.00  0.00    +0.069 C 
ATOM     27  C   LIG    1       -5.562  -0.203  -1.914  0.00  0.00    +0.050 A 
ATOM     28  C   LIG    1       -3.636  -1.848   0.564  0.00  0.00    +0.221 A 
ATOM     29  C   LIG    1       -5.527   1.080  -1.540  0.00  0.00    +0.028 A 
BRANCH  20  31
ATOM     30  C   LIG    1       -3.437   3.507  -0.346  0.00  0.00    +0.010 C 
ATOM     31  C   LIG    1       -4.732   2.867   0.119  0.00  0.00    +0.054 C 
ENDBRANCH  20  31
ENDBRANCH  17  28
ENDBRANCH   1  17
TORSDOF 5