REMARK  Name = BDB005226
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.392  -1.962   1.714  0.00  0.00    +0.033 C 
ATOM      2  C   LIG    1        1.833  -1.811   0.303  0.00  0.00    +0.104 C 
ATOM      3  N   LIG    1        1.334  -0.469   0.046  0.00  0.00    -0.288 N 
ATOM      4  C   LIG    1        1.945   0.119  -1.053  0.00  0.00    +0.248 C 
ATOM      5  O   LIG    1        1.662   1.191  -1.554  0.00  0.00    -0.270 OA
ATOM      6  C   LIG    1        2.982  -0.807  -1.547  0.00  0.00    +0.054 A 
ATOM      7  C   LIG    1        3.895  -0.714  -2.592  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1        4.717  -1.840  -2.813  0.00  0.00    +0.014 A 
ATOM      9  C   LIG    1        4.625  -2.997  -2.021  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1        3.707  -3.063  -0.978  0.00  0.00    +0.006 A 
ATOM     11  C   LIG    1        2.895  -1.961  -0.748  0.00  0.00    -0.014 A 
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1        0.100   0.023   0.668  0.00  0.00    +0.079 C 
ATOM     13  C   LIG    1        0.251   1.435   1.237  0.00  0.00    +0.038 C 
ATOM     14  C   LIG    1       -1.021   1.858   1.983  0.00  0.00    +0.086 C 
ATOM     15  N   LIG    1       -2.247   1.218   1.476  0.00  0.00    -0.298 NA
ATOM     16  C   LIG    1       -2.171   0.999   0.030  0.00  0.00    +0.086 C 
ATOM     17  C   LIG    1       -1.105  -0.057  -0.282  0.00  0.00    +0.038 C 
BRANCH  15  18
ATOM     18  C   LIG    1       -3.432   1.991   1.881  0.00  0.00    +0.126 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -4.712   1.211   1.738  0.00  0.00    +0.004 A 
ATOM     20  S   LIG    1       -5.078  -0.066   2.825  0.00  0.00    -0.100 S 
ATOM     21  C   LIG    1       -6.568  -0.385   2.050  0.00  0.00    +0.045 A 
ATOM     22  C   LIG    1       -6.792   0.464   0.990  0.00  0.00    +0.008 A 
ATOM     23  C   LIG    1       -5.723   1.388   0.812  0.00  0.00    +0.012 A 
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH   3  12
BRANCH   7  24
ATOM     24  C   LIG    1        4.115   0.439  -3.511  0.00  0.00    +0.242 C 
ATOM     25  O   LIG    1        4.827   0.320  -4.505  0.00  0.00    -0.270 OA
ATOM     26  N   LIG    1        3.544   1.644  -3.247  0.00  0.00    -0.325 N 
ATOM     27  H   LIG    1        3.633   2.358  -3.956  0.00  0.00    +0.145 HD
ATOM     28  H   LIG    1        2.780   1.759  -2.582  0.00  0.00    +0.145 HD
ENDBRANCH   7  24
TORSDOF 4