REMARK  Name = BDB061596
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.884   0.237   2.240  0.00  0.00    +0.190 A 
ATOM      2  N   LIG    1       -0.848  -1.030   1.812  0.00  0.00    -0.221 NA
ATOM      3  C   LIG    1       -1.645  -1.360   0.767  0.00  0.00    +0.094 A 
ATOM      4  C   LIG    1       -2.495  -0.445   0.166  0.00  0.00    +0.110 A 
ATOM      5  C   LIG    1       -2.451   0.838   0.683  0.00  0.00    +0.126 A 
ATOM      6  N   LIG    1       -1.672   1.186   1.731  0.00  0.00    -0.214 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -1.505  -2.767   0.348  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -1.691  -3.806   1.278  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1       -1.552  -5.145   0.903  0.00  0.00    +0.016 A 
ATOM     10  C   LIG    1       -1.216  -5.463  -0.410  0.00  0.00    +0.018 A 
ATOM     11 BR   LIG    1       -1.025  -7.272  -0.920  0.00  0.00    -0.050 Br
ATOM     12  C   LIG    1       -1.010  -4.454  -1.347  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1       -1.149  -3.115  -0.968  0.00  0.00    +0.011 A 
ENDBRANCH   3   7
BRANCH   4  14
ATOM     14  C   LIG    1       -3.377  -0.811  -0.895  0.00  0.00    +0.104 C 
ATOM     15  N   LIG    1       -4.100  -1.126  -1.747  0.00  0.00    -0.191 NA
ENDBRANCH   4  14
BRANCH   1  16
ATOM     16  S   LIG    1        0.191   0.704   3.562  0.00  0.00    -0.081 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.769   0.173   2.834  0.00  0.00    +0.112 C 
BRANCH  17  22
ATOM     18  C   LIG    1        3.080   2.854  -2.176  0.00  0.00    +0.044 C 
ATOM     19  C   LIG    1        2.723   2.162  -0.895  0.00  0.00    -0.050 A 
ATOM     20  C   LIG    1        2.703   2.879   0.306  0.00  0.00    +0.003 A 
ATOM     21  C   LIG    1        2.397   2.241   1.511  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1        2.109   0.869   1.537  0.00  0.00    -0.037 A 
ATOM     23  C   LIG    1        2.139   0.151   0.333  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1        2.447   0.790  -0.871  0.00  0.00    +0.003 A 
ENDBRANCH  17  22
ENDBRANCH  16  17
ENDBRANCH   1  16
BRANCH   5  25
ATOM     25  S   LIG    1       -3.410   2.190   0.015  0.00  0.00    -0.042 S 
BRANCH  25  26
ATOM     26  C   LIG    1       -2.251   2.672  -1.209  0.00  0.00    +0.141 A 
ATOM     27  S   LIG    1       -1.945   4.317  -1.587  0.00  0.00    -0.069 S 
ATOM     28  C   LIG    1       -0.806   3.818  -2.767  0.00  0.00    +0.067 A 
ATOM     29  C   LIG    1       -0.747   2.442  -2.801  0.00  0.00    +0.120 A 
ATOM     30  N   LIG    1       -1.579   1.786  -1.915  0.00  0.00    -0.241 NA
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 7