REMARK  Name = BDB052571
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.019  -0.966   1.082  0.00  0.00    +0.195 A 
ATOM      2  N   LIG    1       -0.213   0.309   0.750  0.00  0.00    -0.187 NA
ATOM      3  C   LIG    1        0.686   0.873  -0.072  0.00  0.00    +0.222 A 
ATOM      4  C   LIG    1        1.798   0.228  -0.548  0.00  0.00    +0.134 A 
ATOM      5  C   LIG    1        1.937  -1.069  -0.131  0.00  0.00    +0.222 A 
ATOM      6  N   LIG    1        1.067  -1.695   0.678  0.00  0.00    -0.187 NA
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1       -1.141  -1.756   2.164  0.00  0.00    -0.071 S 
BRANCH   7   8
ATOM      8  C   LIG    1       -2.335  -2.432   0.951  0.00  0.00    +0.162 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -1.679  -2.820  -0.363  0.00  0.00    +0.318 C 
ATOM     10  O   LIG    1       -1.678  -2.185  -1.405  0.00  0.00    -0.250 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -1.043  -4.010  -0.301  0.00  0.00    -0.480 OA
ATOM     12  H   LIG    1       -0.613  -4.095  -1.178  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  C   LIG    1       -3.611  -1.591   0.750  0.00  0.00    +0.026 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -3.414  -0.117   0.381  0.00  0.00    +0.001 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -5.457   0.185  -1.121  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -4.730   0.629   0.139  0.00  0.00    -0.003 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   3  17
ATOM     17  O   LIG    1        0.525   2.186  -0.471  0.00  0.00    -0.476 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -0.729   2.749  -0.072  0.00  0.00    +0.231 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -0.798   4.176  -0.617  0.00  0.00    +0.044 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.163   4.851  -0.404  0.00  0.00    -0.014 C 
ATOM     21  C   LIG    1       -2.520   4.996   1.076  0.00  0.00    +0.007 C 
ATOM     22  C   LIG    1       -2.173   6.225  -1.077  0.00  0.00    +0.007 C 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
BRANCH   5  23
ATOM     23  O   LIG    1        3.046  -1.745  -0.601  0.00  0.00    -0.476 OA
BRANCH  23  24
ATOM     24  C   LIG    1        3.188  -3.059  -0.057  0.00  0.00    +0.231 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.468  -3.690  -0.610  0.00  0.00    +0.044 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.754  -2.887  -0.331  0.00  0.00    -0.014 C 
ATOM     27  C   LIG    1        6.026  -2.724   1.165  0.00  0.00    +0.007 C 
ATOM     28  C   LIG    1        6.947  -3.573  -1.002  0.00  0.00    +0.007 C 
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   5  23
TORSDOF 15