REMARK  Name = BDB046813
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.092  -0.889   2.926  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1        0.031  -1.898   2.992  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -1.040  -0.389   1.990  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -1.248  -1.087   0.797  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -2.133  -0.533  -0.104  0.00  0.00    +0.071 A 
ATOM      6  N   LIG    1       -2.531  -0.981  -1.371  0.00  0.00    -0.295 N 
ATOM      7  C   LIG    1       -3.455  -0.061  -1.916  0.00  0.00    +0.330 A 
ATOM      8  N   LIG    1       -3.613   0.954  -0.948  0.00  0.00    -0.295 N 
ATOM      9  C   LIG    1       -4.455   2.107  -1.080  0.00  0.00    +0.154 C 
ATOM     10  O   LIG    1       -4.003  -0.130  -3.005  0.00  0.00    -0.246 OA
ATOM     11  C   LIG    1       -2.050  -2.163  -2.025  0.00  0.00    +0.154 C 
ATOM     12  C   LIG    1       -2.801   0.666   0.155  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -2.611   1.365   1.327  0.00  0.00    +0.030 A 
ATOM     14  C   LIG    1       -1.711   0.825   2.252  0.00  0.00    +0.026 A 
ENDBRANCH   1   3
BRANCH   1  15
ATOM     15  S   LIG    1        1.371  -0.063   3.129  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        1.105   1.297   3.544  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.221  -0.937   3.910  0.00  0.00    -0.150 OA
BRANCH  15  21
ATOM     18  C   LIG    1        3.068   0.043  -1.116  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1        3.305  -1.061  -0.289  0.00  0.00    +0.016 A 
ATOM     20  C   LIG    1        2.794  -1.093   1.011  0.00  0.00    +0.030 A 
ATOM     21  C   LIG    1        2.031  -0.018   1.476  0.00  0.00    +0.109 A 
ATOM     22  C   LIG    1        1.799   1.096   0.665  0.00  0.00    +0.030 A 
ATOM     23  C   LIG    1        2.309   1.117  -0.635  0.00  0.00    +0.016 A 
BRANCH  18  25
ATOM     24  C   LIG    1        5.468   0.061  -2.451  0.00  0.00    +0.090 C 
ATOM     25  S   LIG    1        3.687   0.094  -2.786  0.00  0.00    -0.129 S 
ENDBRANCH  18  25
ENDBRANCH  15  21
ENDBRANCH   1  15
TORSDOF 4