REMARK  Name = BDB054521
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.854  -0.972   1.514  0.00  0.00    -0.270 N 
ATOM      2  C   LIG    1       -2.364  -2.082   0.833  0.00  0.00    +0.169 A 
ATOM      3  N   LIG    1       -2.085  -3.177   1.521  0.00  0.00    -0.128 NA
ATOM      4  N   LIG    1       -1.342  -2.832   2.611  0.00  0.00    -0.122 NA
ATOM      5  C   LIG    1       -1.200  -1.528   2.602  0.00  0.00    +0.197 A 
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1       -2.308   3.107   0.448  0.00  0.00    +0.120 A 
ATOM      7  C   LIG    1       -1.092   2.644   0.947  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -0.938   1.298   1.304  0.00  0.00    +0.030 A 
ATOM      9  C   LIG    1       -2.005   0.402   1.167  0.00  0.00    +0.051 A 
ATOM     10  C   LIG    1       -3.226   0.867   0.664  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1       -3.370   2.211   0.308  0.00  0.00    +0.047 A 
BRANCH   6  13
ATOM     12  C   LIG    1       -1.550   5.348   0.217  0.00  0.00    +0.277 C 
ATOM     13  O   LIG    1       -2.588   4.388   0.063  0.00  0.00    -0.495 OA
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  14
ATOM     14  C   LIG    1       -3.035  -2.105  -0.468  0.00  0.00    +0.022 A 
ATOM     15  C   LIG    1       -2.518  -1.435  -1.580  0.00  0.00    +0.031 A 
ATOM     16  C   LIG    1       -3.209  -1.513  -2.778  0.00  0.00    +0.111 A 
ATOM     17  N   LIG    1       -4.353  -2.210  -2.941  0.00  0.00    -0.263 NA
ATOM     18  C   LIG    1       -4.818  -2.877  -1.863  0.00  0.00    +0.111 A 
ATOM     19  C   LIG    1       -4.202  -2.858  -0.624  0.00  0.00    +0.031 A 
ENDBRANCH   2  14
BRANCH   5  20
ATOM     20  S   LIG    1       -0.436  -0.662   3.898  0.00  0.00    -0.076 S 
BRANCH  20  21
ATOM     21  C   LIG    1        1.048  -1.700   4.111  0.00  0.00    +0.176 C 
BRANCH  21  22
ATOM     22  C   LIG    1        1.921  -1.705   2.910  0.00  0.00    +0.238 A 
ATOM     23  O   LIG    1        2.698  -2.812   2.735  0.00  0.00    -0.337 OA
ATOM     24  N   LIG    1        3.425  -2.606   1.566  0.00  0.00    -0.056 NA
ATOM     25  C   LIG    1        3.017  -1.399   1.138  0.00  0.00    +0.202 A 
ATOM     26  N   LIG    1        2.086  -0.804   1.965  0.00  0.00    -0.191 NA
BRANCH  25  27
ATOM     27  C   LIG    1        3.494  -0.757  -0.083  0.00  0.00    +0.022 A 
ATOM     28  C   LIG    1        3.072   0.539  -0.411  0.00  0.00    +0.012 A 
ATOM     29  C   LIG    1        3.519   1.162  -1.581  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        4.405   0.504  -2.440  0.00  0.00    -0.050 A 
ATOM     31  C   LIG    1        4.858   1.155  -3.714  0.00  0.00    +0.044 C 
ATOM     32  C   LIG    1        4.816  -0.795  -2.125  0.00  0.00    +0.004 A 
ATOM     33  C   LIG    1        4.369  -1.419  -0.955  0.00  0.00    +0.012 A 
ENDBRANCH  25  27
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   5  20
TORSDOF 7