REMARK  Name = BDB041491
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.435  -0.746   1.240  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1        1.004  -1.544   0.966  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.751   0.501   0.685  0.00  0.00    +0.281 C 
ATOM      4  O   LIG    1        0.051   1.497   0.766  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.050   0.486  -0.059  0.00  0.00    +0.131 A 
ATOM      6  N   LIG    1        2.680  -0.720  -0.145  0.00  0.00    -0.208 NA
ATOM      7  C   LIG    1        3.851  -0.744  -0.817  0.00  0.00    +0.220 A 
ATOM      8  C   LIG    1        4.419   0.372  -1.429  0.00  0.00    +0.035 A 
ATOM      9  C   LIG    1        3.742   1.595  -1.312  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        2.537   1.657  -0.620  0.00  0.00    +0.033 A 
BRANCH   7  11
ATOM     11  O   LIG    1        4.534  -1.938  -0.925  0.00  0.00    -0.479 OA
ATOM     12  C   LIG    1        3.928  -3.012  -0.211  0.00  0.00    +0.279 C 
ENDBRANCH   7  11
BRANCH   8  13
ATOM     13  C   LIG    1        5.735   0.298  -2.153  0.00  0.00    +0.184 C 
BRANCH  13  14
ATOM     14  N   LIG    1        6.835   0.689  -1.284  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        7.247   1.975  -1.254  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        8.254   1.963  -0.378  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        8.498   0.679   0.142  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        7.568  -0.128  -0.469  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -0.985  -1.132   2.001  0.00  0.00    +0.082 S 
ATOM     20  O   LIG    1       -1.042  -0.318   3.195  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -0.995  -2.580   2.107  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -2.128  -1.146  -0.487  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -2.251  -0.697   0.835  0.00  0.00    +0.192 A 
ATOM     24  C   LIG    1       -3.377   0.051   1.217  0.00  0.00    +0.154 A 
ATOM     25  O   LIG    1       -3.502   0.387   2.535  0.00  0.00    -0.490 OA
ATOM     26  C   LIG    1       -4.792   0.804   2.967  0.00  0.00    +0.230 C 
ATOM     27  C   LIG    1       -5.345   1.871   2.048  0.00  0.00    +0.052 C 
ATOM     28  C   LIG    1       -5.537   1.304   0.629  0.00  0.00    -0.003 C 
ATOM     29  C   LIG    1       -5.706   2.504  -0.328  0.00  0.00    +0.016 C 
ATOM     30  C   LIG    1       -6.819   0.446   0.571  0.00  0.00    +0.016 C 
ATOM     31  C   LIG    1       -4.334   0.437   0.252  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1       -4.167   0.002  -1.075  0.00  0.00    +0.011 A 
ATOM     33  C   LIG    1       -3.075  -0.781  -1.442  0.00  0.00    +0.048 A 
BRANCH  22  35
ATOM     34  C   LIG    1       -1.440  -3.245  -1.154  0.00  0.00    +0.277 C 
ATOM     35  O   LIG    1       -1.052  -1.894  -0.890  0.00  0.00    -0.493 OA
ENDBRANCH  22  35
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7