REMARK  Name = BDB046021
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.765   1.382  -1.424  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.148   1.766  -0.324  0.00  0.00    +0.215 C 
ATOM      3  N   LIG    1       -0.310   2.329   0.615  0.00  0.00    -0.308 N 
ATOM      4  H   LIG    1       -0.622   2.304   1.580  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.131   2.294   0.427  0.00  0.00    +0.184 C 
BRANCH   5   6
ATOM      6  C   LIG    1        1.688   1.064   1.138  0.00  0.00    +0.180 C 
ATOM      7  O   LIG    1        1.067   0.507   2.047  0.00  0.00    -0.290 OA
BRANCH   6   8
ATOM      8  C   LIG    1        3.038   0.556   0.752  0.00  0.00    +0.019 A 
ATOM      9  C   LIG    1        3.903   1.276  -0.077  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        5.162   0.753  -0.402  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        5.587  -0.492   0.091  0.00  0.00    -0.016 A 
ATOM     12  C   LIG    1        4.710  -1.199   0.928  0.00  0.00    +0.009 A 
ATOM     13  C   LIG    1        3.452  -0.682   1.257  0.00  0.00    +0.012 A 
BRANCH  11  14
ATOM     14  C   LIG    1        6.908  -1.035  -0.256  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1        7.065  -2.324  -0.768  0.00  0.00    +0.119 A 
ATOM     16  N   LIG    1        8.252  -2.886  -1.104  0.00  0.00    -0.263 NA
ATOM     17  C   LIG    1        9.352  -2.127  -0.927  0.00  0.00    +0.111 A 
ATOM     18  C   LIG    1        9.319  -0.836  -0.429  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1        8.082  -0.288  -0.092  0.00  0.00    +0.011 A 
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   5   6
ENDBRANCH   3   5
BRANCH   2  20
ATOM     20  C   LIG    1       -2.577   1.651   0.153  0.00  0.00    +0.117 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.493   1.164  -0.967  0.00  0.00    +0.136 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -4.864   0.920  -0.488  0.00  0.00    -0.297 N 
ATOM     23  C   LIG    1       -5.691   2.039  -0.424  0.00  0.00    +0.330 A 
ATOM     24  O   LIG    1       -5.328   3.184  -0.686  0.00  0.00    -0.246 OA
ATOM     25  N   LIG    1       -6.972   1.813  -0.023  0.00  0.00    -0.275 N 
ATOM     26  H   LIG    1       -7.564   2.624   0.065  0.00  0.00    +0.173 HD
ATOM     27  C   LIG    1       -7.464   0.634   0.434  0.00  0.00    +0.258 A 
ATOM     28  O   LIG    1       -8.586   0.553   0.924  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -6.567  -0.544   0.326  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1       -7.230  -1.832   0.727  0.00  0.00    +0.111 C 
ATOM     31  S   LIG    1       -6.350  -3.314   0.173  0.00  0.00    -0.155 S 
ATOM     32  C   LIG    1       -4.686  -2.769   0.609  0.00  0.00    +0.075 C 
ATOM     33  C   LIG    1       -4.313  -1.512  -0.173  0.00  0.00    +0.064 C 
ATOM     34  C   LIG    1       -5.301  -0.356  -0.102  0.00  0.00    +0.033 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 7