REMARK  Name = BDB022096
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.694  -0.572   2.521  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1        0.303  -0.487   2.499  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1       -0.523  -0.538   1.289  0.00  0.00    +0.118 C 
ATOM      4  C   LIG    1       -1.656   0.500   1.349  0.00  0.00    +0.062 C 
ATOM      5  C   LIG    1       -2.296   0.611   2.750  0.00  0.00    +0.013 C 
ATOM      6  C   LIG    1       -1.909  -0.557   3.655  0.00  0.00    +0.020 C 
ATOM      7  C   LIG    1       -0.390  -0.689   3.768  0.00  0.00    +0.108 C 
ATOM      8  O   LIG    1        2.337  -0.840   3.534  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   4   9
ATOM      9  C   LIG    1       -2.669   0.267   0.253  0.00  0.00    +0.084 A 
ATOM     10  S   LIG    1       -3.700  -1.111   0.245  0.00  0.00    -0.072 S 
ATOM     11  C   LIG    1       -4.418  -0.575  -1.223  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -3.817   0.623  -1.610  0.00  0.00    +0.078 A 
ATOM     13  C   LIG    1       -4.253   1.248  -2.795  0.00  0.00    +0.029 A 
ATOM     14  C   LIG    1       -5.270   0.664  -3.558  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -5.855  -0.532  -3.152  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -5.440  -1.172  -1.980  0.00  0.00    +0.017 A 
ATOM     17  N   LIG    1       -2.824   1.088  -0.763  0.00  0.00    -0.244 NA
ENDBRANCH   4   9
BRANCH   1  20
ATOM     18  C   LIG    1        4.040  -1.059  -0.375  0.00  0.00    +0.124 A 
ATOM     19  C   LIG    1        3.303  -1.296   0.786  0.00  0.00    +0.059 A 
ATOM     20  C   LIG    1        2.448  -0.311   1.280  0.00  0.00    +0.044 A 
ATOM     21  C   LIG    1        2.353   0.928   0.644  0.00  0.00    +0.059 A 
ATOM     22  C   LIG    1        3.085   1.171  -0.518  0.00  0.00    +0.124 A 
ATOM     23  C   LIG    1        3.925   0.174  -1.029  0.00  0.00    +0.091 A 
BRANCH  18  25
ATOM     24  C   LIG    1        5.657  -1.906  -1.906  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1        4.827  -2.107  -0.768  0.00  0.00    -0.495 OA
ENDBRANCH  18  25
BRANCH  22  26
ATOM     26  O   LIG    1        2.894   2.415  -1.054  0.00  0.00    -0.495 OA
ATOM     27  C   LIG    1        3.618   2.732  -2.236  0.00  0.00    +0.277 C 
ENDBRANCH  22  26
ENDBRANCH   1  20
TORSDOF 4