REMARK  Name = BDB041525
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.260   0.329   1.597  0.00  0.00    +0.281 C 
ATOM      2  N   LIG    1       -0.035   1.705   1.644  0.00  0.00    -0.180 N 
ATOM      3  H   LIG    1        0.584   2.383   1.210  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.594  -0.536   1.703  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        3.262  -1.567   0.610  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        4.338  -0.723   0.914  0.00  0.00    -0.005 A 
ATOM      7  C   LIG    1        4.037   0.507   1.526  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1        2.718   0.879   1.768  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1        1.713  -0.002   1.401  0.00  0.00    +0.127 A 
ATOM     10  N   LIG    1        1.971  -1.205   0.830  0.00  0.00    -0.247 NA
BRANCH   5  12
ATOM     11  C   LIG    1        3.483  -2.893  -1.512  0.00  0.00    +0.010 C 
ATOM     12  C   LIG    1        3.423  -2.941   0.007  0.00  0.00    +0.052 C 
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        5.781  -1.104   0.679  0.00  0.00    +0.180 C 
BRANCH  13  14
ATOM     14  N   LIG    1        6.518  -0.065  -0.037  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        7.341   0.765   0.637  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        7.854   1.547  -0.317  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        7.366   1.222  -1.595  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        6.505   0.171  -1.384  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -1.576   2.318   1.793  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.093   1.907   3.081  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.480   3.727   1.465  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -2.507   1.527   0.509  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -2.102   1.626  -0.825  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -2.877   0.985  -1.791  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1       -4.030   0.273  -1.426  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -4.461   0.162  -0.092  0.00  0.00    -0.037 A 
ATOM     27  C   LIG    1       -3.663   0.811   0.866  0.00  0.00    +0.036 A 
BRANCH  26  28
ATOM     28  C   LIG    1       -5.729  -0.646   0.303  0.00  0.00    +0.024 C 
ATOM     29  C   LIG    1       -6.716  -0.170   1.433  0.00  0.00    +0.045 C 
ATOM     30  C   LIG    1       -7.565  -1.299   0.750  0.00  0.00    +0.120 C 
ATOM     31  O   LIG    1       -6.846  -2.547   0.923  0.00  0.00    -0.376 OA
ATOM     32  C   LIG    1       -7.038  -0.638  -0.571  0.00  0.00    +0.045 C 
ATOM     33  C   LIG    1       -5.497  -2.144   0.620  0.00  0.00    +0.172 C 
ENDBRANCH  26  28
BRANCH  23  34
ATOM     34  O   LIG    1       -0.948   2.309  -1.096  0.00  0.00    -0.493 OA
ATOM     35  C   LIG    1       -0.706   2.662  -2.454  0.00  0.00    +0.277 C 
ENDBRANCH  23  34
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8