REMARK  Name = BDB064939
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.249  -2.075   2.572  0.00  0.00    +0.111 A 
ATOM      2  N   LIG    1        0.557  -2.236   1.436  0.00  0.00    -0.189 N 
ATOM      3  C   LIG    1        1.826  -2.826   1.532  0.00  0.00    +0.255 A 
ATOM      4  N   LIG    1        2.396  -2.817   0.348  0.00  0.00    -0.183 NA
ATOM      5  C   LIG    1        1.458  -2.232  -0.450  0.00  0.00    +0.211 A 
ATOM      6  N   LIG    1        2.316  -3.289   2.720  0.00  0.00    -0.219 NA
ATOM      7  C   LIG    1        1.539  -3.143   3.750  0.00  0.00    +0.117 A 
ATOM      8  N   LIG    1        0.320  -1.884   0.146  0.00  0.00    -0.136 NA
ATOM      9  C   LIG    1        0.188  -2.523   3.760  0.00  0.00    +0.055 A 
ENDROOT
BRANCH   1  10
ATOM     10  S   LIG    1       -1.797  -1.291   2.424  0.00  0.00    -0.029 S 
BRANCH  10  12
ATOM     11  N   LIG    1       -1.327   0.962   0.909  0.00  0.00    -0.219 N 
ATOM     12  C   LIG    1       -1.179   0.292   2.089  0.00  0.00    +0.215 A 
ATOM     13  N   LIG    1       -0.476   1.036   2.913  0.00  0.00    -0.101 NA
ATOM     14  N   LIG    1       -0.201   2.196   2.228  0.00  0.00    -0.022 NA
ATOM     15  N   LIG    1       -0.717   2.163   1.005  0.00  0.00    -0.043 NA
BRANCH  11  16
ATOM     16  C   LIG    1       -1.986   0.583  -0.319  0.00  0.00    +0.163 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -3.348   1.276  -0.462  0.00  0.00    +0.107 C 
BRANCH  17  19
ATOM     18  C   LIG    1       -5.504   1.345  -1.544  0.00  0.00    +0.104 C 
ATOM     19  N   LIG    1       -4.151   0.776  -1.597  0.00  0.00    -0.307 NA
ATOM     20  C   LIG    1       -3.538   1.094  -2.890  0.00  0.00    +0.104 C 
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  11  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   5  21
ATOM     21  S   LIG    1        1.709  -1.911  -2.141  0.00  0.00    -0.080 S 
BRANCH  21  22
ATOM     22  C   LIG    1        3.375  -1.190  -2.070  0.00  0.00    +0.112 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.418   0.133  -1.334  0.00  0.00    -0.037 A 
ATOM     24  C   LIG    1        2.889   1.299  -1.910  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1        2.905   2.509  -1.206  0.00  0.00    +0.015 A 
ATOM     26  C   LIG    1        3.443   2.557   0.079  0.00  0.00    +0.018 A 
ATOM     27 BR   LIG    1        3.468   4.197   1.024  0.00  0.00    -0.050 Br
ATOM     28  C   LIG    1        3.973   1.408   0.666  0.00  0.00    +0.015 A 
ATOM     29  C   LIG    1        3.958   0.201  -0.038  0.00  0.00    +0.005 A 
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   5  21
TORSDOF 8