REMARK  Name = BDB001984
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.355   2.121   0.085  0.00  0.00    +0.186 A 
ATOM      2  N   LIG    1        0.027   2.070  -0.065  0.00  0.00    -0.186 N 
ATOM      3  N   LIG    1        0.801   0.945  -0.201  0.00  0.00    -0.166 NA
ATOM      4  C   LIG    1        2.095   1.082  -0.105  0.00  0.00    +0.079 C 
ATOM      5  C   LIG    1        2.829   2.362   0.272  0.00  0.00    +0.135 C 
ATOM      6  S   LIG    1        2.048   3.828  -0.425  0.00  0.00    -0.078 S 
ATOM      7  C   LIG    1        0.410   3.386  -0.139  0.00  0.00    +0.213 A 
ATOM      8  N   LIG    1       -0.615   4.189  -0.028  0.00  0.00    -0.120 NA
ATOM      9  N   LIG    1       -1.727   3.395   0.112  0.00  0.00    -0.126 NA
ENDROOT
BRANCH   1  14
ATOM     10  C   LIG    1       -5.122  -2.276   0.428  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1       -4.132  -1.155   0.317  0.00  0.00    -0.050 A 
ATOM     12  C   LIG    1       -2.804  -1.338   0.714  0.00  0.00    +0.004 A 
ATOM     13  C   LIG    1       -1.886  -0.284   0.642  0.00  0.00    +0.012 A 
ATOM     14  C   LIG    1       -2.274   0.979   0.174  0.00  0.00    +0.021 A 
ATOM     15  C   LIG    1       -3.616   1.159  -0.196  0.00  0.00    +0.012 A 
ATOM     16  C   LIG    1       -4.535   0.107  -0.125  0.00  0.00    +0.004 A 
ENDBRANCH   1  14
BRANCH   4  17
ATOM     17  C   LIG    1        2.927  -0.148  -0.307  0.00  0.00    -0.001 A 
ATOM     18  C   LIG    1        2.449  -1.155  -1.159  0.00  0.00    +0.011 A 
ATOM     19  C   LIG    1        3.195  -2.318  -1.366  0.00  0.00    +0.016 A 
ATOM     20  C   LIG    1        4.416  -2.480  -0.716  0.00  0.00    +0.018 A 
ATOM     21 BR   LIG    1        5.425  -4.053  -0.992  0.00  0.00    -0.050 Br
ATOM     22  C   LIG    1        4.896  -1.491   0.142  0.00  0.00    +0.016 A 
ATOM     23  C   LIG    1        4.151  -0.325   0.350  0.00  0.00    +0.011 A 
ENDBRANCH   4  17
TORSDOF 2