REMARK  Name = BDB039795
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.188  -1.423  -1.211  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.426  -0.886  -0.830  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.496  -0.142  -0.152  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.088  -2.341  -2.010  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.283   0.138   0.626  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.477  -0.721  -0.147  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.093  -0.532  -0.136  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.445   0.442   0.600  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.060   0.281   0.325  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.060  -0.779  -0.562  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.221   1.296   1.391  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.192  -1.269  -0.838  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.620   1.123   1.390  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.484   1.168   1.022  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.679  -0.004   0.676  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -6.330  -0.972  -0.206  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.860  -1.464  -1.441  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1        3.946  -1.119  -2.842  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.076  -2.805  -0.948  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        5.006  -0.405  -0.577  0.00  0.00    +0.109 A 
ATOM     21  C   LIG    1        5.515  -0.806   0.662  0.00  0.00    +0.029 A 
ATOM     22  C   LIG    1        6.405   0.029   1.338  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        6.785   1.248   0.774  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        6.284   1.636  -0.470  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        5.394   0.808  -1.153  0.00  0.00    +0.029 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4