REMARK  Name = BDB050021
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -5.408  -0.927   0.752  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -4.184  -0.857   0.838  0.00  0.00    +0.246 C 
ATOM      3  C   LIG    1       -3.417  -0.028  -0.120  0.00  0.00    +0.062 A 
ATOM      4  C   LIG    1       -2.089   0.392   0.053  0.00  0.00    +0.081 A 
ATOM      5  C   LIG    1       -1.443   1.200  -0.880  0.00  0.00    +0.090 A 
ATOM      6  C   LIG    1       -2.113   1.614  -2.041  0.00  0.00    +0.030 A 
ATOM      7  C   LIG    1       -3.435   1.213  -2.236  0.00  0.00    +0.003 A 
ATOM      8  N   LIG    1       -0.165   1.487  -0.485  0.00  0.00    -0.232 NA
ATOM      9  C   LIG    1        0.007   0.882   0.671  0.00  0.00    +0.111 A 
ATOM     10  N   LIG    1       -1.137   0.199   1.030  0.00  0.00    -0.325 N 
ATOM     11  C   LIG    1       -1.324  -0.599   2.224  0.00  0.00    +0.142 C 
ATOM     12  C   LIG    1       -2.149  -1.849   1.964  0.00  0.00    +0.126 C 
ATOM     13  C   LIG    1       -4.073   0.411  -1.290  0.00  0.00    +0.015 A 
ATOM     14  N   LIG    1       -3.562  -1.568   1.831  0.00  0.00    -0.310 N 
ATOM     15  H   LIG    1       -4.217  -2.150   2.342  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   9  16
ATOM     16  C   LIG    1        1.261   0.946   1.489  0.00  0.00    +0.079 C 
BRANCH  16  17
ATOM     17  C   LIG    1        2.187  -0.254   1.260  0.00  0.00    +0.043 C 
BRANCH  17  18
ATOM     18  C   LIG    1        3.087  -0.118   0.055  0.00  0.00    -0.047 A 
ATOM     19  C   LIG    1        4.422   0.283   0.209  0.00  0.00    +0.003 A 
ATOM     20  C   LIG    1        5.257   0.410  -0.903  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        4.766   0.142  -2.179  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        3.440  -0.250  -2.344  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1        2.605  -0.380  -1.234  0.00  0.00    +0.003 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   9  16
TORSDOF 3