REMARK  Name = BDB045380
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.949  -0.024   0.684  0.00  0.00    +0.052 A 
ATOM      2  C   LIG    1        1.325   1.090   1.451  0.00  0.00    +0.138 A 
ATOM      3  C   LIG    1        0.603   2.312   1.402  0.00  0.00    +0.026 A 
ATOM      4  C   LIG    1       -0.510   2.408   0.526  0.00  0.00    +0.008 A 
ATOM      5  C   LIG    1       -1.228   3.627   0.473  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1       -0.876   4.723   1.261  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        0.198   4.625   2.130  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -0.865   1.277  -0.253  0.00  0.00    +0.057 A 
ATOM      9  C   LIG    1        0.923   3.435   2.204  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1       -0.153   0.080  -0.161  0.00  0.00    +0.043 A 
ENDROOT
BRANCH   2  11
ATOM     11  O   LIG    1        2.429   0.956   2.262  0.00  0.00    -0.505 OA
ATOM     12  H   LIG    1        2.864   1.819   2.341  0.00  0.00    +0.292 HD
ENDBRANCH   2  11
BRANCH   8  13
ATOM     13  N   LIG    1       -1.991   1.295  -1.134  0.00  0.00    -0.216 N 
ATOM     14  H   LIG    1       -2.079   2.083  -1.774  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1       -3.495   0.829  -0.518  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1       -3.594   1.211   0.873  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -4.474   1.278  -1.486  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1       -3.423  -0.942  -0.621  0.00  0.00    +0.109 A 
ATOM     19  C   LIG    1       -3.647  -1.568  -1.852  0.00  0.00    +0.030 A 
ATOM     20  C   LIG    1       -3.594  -2.961  -1.934  0.00  0.00    +0.017 A 
ATOM     21  C   LIG    1       -3.326  -3.713  -0.788  0.00  0.00    +0.018 A 
ATOM     22 BR   LIG    1       -3.247  -5.598  -0.904  0.00  0.00    -0.050 Br
ATOM     23  C   LIG    1       -3.117  -3.087   0.442  0.00  0.00    +0.017 A 
ATOM     24  C   LIG    1       -3.172  -1.695   0.530  0.00  0.00    +0.030 A 
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   8  13
BRANCH   1  25
ATOM     25  S   LIG    1        1.798  -1.601   0.739  0.00  0.00    -0.121 S 
BRANCH  25  26
ATOM     26  C   LIG    1        3.387  -1.112  -0.015  0.00  0.00    +0.085 C 
BRANCH  26  27
ATOM     27  C   LIG    1        4.280  -2.338  -0.147  0.00  0.00    +0.131 C 
BRANCH  27  29
ATOM     28  O   LIG    1        5.904  -0.848  -1.161  0.00  0.00    -0.251 OA
ATOM     29  C   LIG    1        5.600  -1.963  -0.769  0.00  0.00    +0.305 C 
BRANCH  29  30
ATOM     30  O   LIG    1        6.445  -3.017  -0.862  0.00  0.00    -0.481 OA
ATOM     31  H   LIG    1        6.077  -3.850  -0.511  0.00  0.00    +0.295 HD
ENDBRANCH  29  30
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 9