REMARK  Name = BDB022100
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.037   1.270   1.840  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1       -1.256   0.841   1.315  0.00  0.00    +0.063 A 
ATOM      3  N   LIG    1       -1.968   2.015   1.011  0.00  0.00    -0.201 N 
ATOM      4  N   LIG    1       -1.297   3.123   1.457  0.00  0.00    -0.171 NA
ATOM      5  C   LIG    1       -0.157   2.661   1.955  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   1  10
ATOM      6  N   LIG    1        3.974  -0.912  -0.685  0.00  0.00    -0.299 NA
ATOM      7  C   LIG    1        2.690  -0.315  -1.111  0.00  0.00    +0.103 C 
ATOM      8  C   LIG    1        2.020   0.600  -0.067  0.00  0.00    +0.123 C 
ATOM      9  N   LIG    1        1.936  -0.017   1.264  0.00  0.00    -0.295 N 
ATOM     10  C   LIG    1        1.097   0.476   2.267  0.00  0.00    +0.250 C 
ATOM     11  O   LIG    1        1.292   0.267   3.461  0.00  0.00    -0.270 OA
ATOM     12  C   LIG    1        3.140  -0.721   1.709  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        3.764  -1.596   0.608  0.00  0.00    +0.103 C 
BRANCH   6  14
ATOM     14  C   LIG    1        5.048   0.093  -0.653  0.00  0.00    +0.084 C 
BRANCH  14  16
ATOM     15  C   LIG    1        6.832  -1.511  -1.530  0.00  0.00    +0.005 C 
ATOM     16  C   LIG    1        6.456  -0.492  -0.464  0.00  0.00    +0.012 C 
ENDBRANCH  14  16
ENDBRANCH   6  14
ENDBRANCH   1  10
BRANCH   3  17
ATOM     17  C   LIG    1       -3.224   2.180   0.302  0.00  0.00    +0.252 A 
ATOM     18  N   LIG    1       -3.825   1.097  -0.233  0.00  0.00    -0.210 NA
ATOM     19  C   LIG    1       -4.971   1.292  -0.924  0.00  0.00    +0.083 A 
ATOM     20  C   LIG    1       -5.536   2.541  -1.082  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1       -4.859   3.584  -0.504  0.00  0.00    +0.117 A 
ATOM     22  N   LIG    1       -3.714   3.434   0.179  0.00  0.00    -0.219 NA
BRANCH  19  23
ATOM     23  C   LIG    1       -5.553   0.057  -1.476  0.00  0.00    +0.038 A 
ATOM     24  S   LIG    1       -6.658   0.091  -2.795  0.00  0.00    -0.095 S 
ATOM     25  C   LIG    1       -6.816  -1.609  -2.815  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1       -6.045  -2.209  -1.848  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -5.318  -1.252  -1.083  0.00  0.00    +0.017 A 
ENDBRANCH  19  23
ENDBRANCH   3  17
BRANCH   2  28
ATOM     28  C   LIG    1       -1.797  -0.555   1.103  0.00  0.00    +0.033 C 
ATOM     29  C   LIG    1       -1.386  -1.534   2.208  0.00  0.00    +0.014 C 
ATOM     30  C   LIG    1       -1.396  -1.108  -0.264  0.00  0.00    +0.014 C 
ENDBRANCH   2  28
TORSDOF 6