REMARK  Name = BDB046029
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.808  -1.213   0.430  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.221  -0.118   0.795  0.00  0.00    +0.215 C 
ATOM      3  N   LIG    1       -0.462   0.774   1.522  0.00  0.00    -0.308 N 
ATOM      4  H   LIG    1       -0.748   1.748   1.486  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.969   0.567   1.687  0.00  0.00    +0.184 C 
BRANCH   5   6
ATOM      6  C   LIG    1        1.704   1.450   0.685  0.00  0.00    +0.180 C 
ATOM      7  O   LIG    1        1.185   2.472   0.230  0.00  0.00    -0.290 OA
BRANCH   6   8
ATOM      8  C   LIG    1        3.097   1.092   0.289  0.00  0.00    +0.019 A 
ATOM      9  C   LIG    1        3.854   0.142   0.981  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        5.160  -0.150   0.569  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        5.740   0.496  -0.535  0.00  0.00    -0.018 A 
ATOM     12  C   LIG    1        4.970   1.453  -1.215  0.00  0.00    +0.009 A 
ATOM     13  C   LIG    1        3.666   1.750  -0.807  0.00  0.00    +0.012 A 
BRANCH  11  14
ATOM     14  C   LIG    1        7.112   0.182  -0.965  0.00  0.00    -0.018 A 
ATOM     15  C   LIG    1        7.385  -0.200  -2.290  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1        8.687  -0.500  -2.699  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1        9.739  -0.423  -1.790  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        9.491  -0.046  -0.473  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        8.188   0.253  -0.065  0.00  0.00    +0.008 A 
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   5   6
ENDBRANCH   3   5
BRANCH   2  20
ATOM     20  C   LIG    1       -2.630   0.370   0.542  0.00  0.00    +0.117 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.389  -0.593  -0.368  0.00  0.00    +0.136 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -4.803  -0.208  -0.519  0.00  0.00    -0.297 N 
ATOM     23  C   LIG    1       -5.066   0.762  -1.484  0.00  0.00    +0.330 A 
ATOM     24  O   LIG    1       -4.202   1.327  -2.151  0.00  0.00    -0.246 OA
ATOM     25  N   LIG    1       -6.375   1.094  -1.657  0.00  0.00    -0.275 N 
ATOM     26  H   LIG    1       -6.567   1.824  -2.324  0.00  0.00    +0.173 HD
ATOM     27  C   LIG    1       -7.412   0.656  -0.899  0.00  0.00    +0.258 A 
ATOM     28  O   LIG    1       -8.540   1.121  -1.022  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -7.103  -0.399   0.099  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1       -8.323  -0.924   0.802  0.00  0.00    +0.111 C 
ATOM     31  S   LIG    1       -8.057  -2.498   1.658  0.00  0.00    -0.155 S 
ATOM     32  C   LIG    1       -6.466  -2.089   2.403  0.00  0.00    +0.075 C 
ATOM     33  C   LIG    1       -5.427  -1.801   1.322  0.00  0.00    +0.064 C 
ATOM     34  C   LIG    1       -5.816  -0.771   0.271  0.00  0.00    +0.033 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 7