REMARK  Name = BDB052721
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.470  -0.236   0.942  0.00  0.00    -0.266 N 
ATOM      2  H   LIG    1       -1.218   0.107   0.022  0.00  0.00    +0.157 HD
ATOM      3  C   LIG    1       -0.498  -0.668   1.828  0.00  0.00    +0.249 C 
ATOM      4  O   LIG    1       -0.733  -1.193   2.914  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  12
ATOM      5  C   LIG    1       -5.834   0.592  -0.743  0.00  0.00    +0.077 A 
ATOM      6  S   LIG    1       -4.108   0.729  -1.169  0.00  0.00    -0.079 S 
ATOM      7  C   LIG    1       -3.834   0.049   0.416  0.00  0.00    +0.079 A 
ATOM      8  C   LIG    1       -4.906  -0.274   1.255  0.00  0.00    +0.102 A 
ATOM      9  N   LIG    1       -4.700  -0.786   2.457  0.00  0.00    -0.172 NA
ATOM     10  N   LIG    1       -3.316  -0.826   2.454  0.00  0.00    -0.262 N 
ATOM     11  H   LIG    1       -2.791  -1.183   3.250  0.00  0.00    +0.190 HD
ATOM     12  C   LIG    1       -2.817  -0.329   1.245  0.00  0.00    +0.135 A 
ATOM     13  C   LIG    1       -6.083   0.067   0.546  0.00  0.00    +0.051 A 
BRANCH   5  16
ATOM     14  N   LIG    1       -8.099   0.616  -1.538  0.00  0.00    -0.311 N 
ATOM     15  H   LIG    1       -8.242  -0.156  -0.902  0.00  0.00    +0.149 HD
ATOM     16  C   LIG    1       -6.797   1.040  -1.749  0.00  0.00    +0.251 C 
ATOM     17  O   LIG    1       -6.502   1.724  -2.727  0.00  0.00    -0.270 OA
BRANCH  14  19
ATOM     18  C   LIG    1      -10.510   0.635  -1.964  0.00  0.00    +0.024 C 
ATOM     19  C   LIG    1       -9.123   0.862  -2.532  0.00  0.00    +0.101 C 
ENDBRANCH  14  19
ENDBRANCH   5  16
ENDBRANCH   1  12
BRANCH   3  20
ATOM     20  C   LIG    1        0.911  -0.492   1.382  0.00  0.00    +0.037 A 
ATOM     21  C   LIG    1        1.869  -1.405   1.826  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1        3.203  -1.273   1.425  0.00  0.00    +0.024 A 
ATOM     23  C   LIG    1        3.627  -0.224   0.591  0.00  0.00    +0.030 A 
ATOM     24  C   LIG    1        2.647   0.683   0.161  0.00  0.00    +0.024 A 
ATOM     25  C   LIG    1        1.306   0.562   0.555  0.00  0.00    +0.015 A 
BRANCH  23  26
ATOM     26  N   LIG    1        4.974  -0.148   0.210  0.00  0.00    -0.327 N 
ATOM     27  C   LIG    1        5.912   0.018   1.350  0.00  0.00    +0.120 C 
ATOM     28  C   LIG    1        7.376  -0.179   0.888  0.00  0.00    +0.103 C 
ATOM     29  N   LIG    1        7.750   0.708  -0.236  0.00  0.00    -0.302 NA
ATOM     30  C   LIG    1        9.121   0.442  -0.667  0.00  0.00    +0.105 C 
ATOM     31  C   LIG    1        6.802   0.493  -1.351  0.00  0.00    +0.103 C 
ATOM     32  C   LIG    1        5.333   0.725  -0.929  0.00  0.00    +0.120 C 
ENDBRANCH  23  26
ENDBRANCH   3  20
TORSDOF 5