REMARK  Name = BDB000778
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.421  -1.105   0.130  0.00  0.00    -0.294 N 
ATOM      2  H   LIG    1        0.269  -2.100   0.007  0.00  0.00    +0.154 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -0.778  -0.368   0.119  0.00  0.00    +0.033 A 
ATOM      4  C   LIG    1       -0.923   0.892  -0.472  0.00  0.00    +0.024 A 
ATOM      5  C   LIG    1       -2.138   1.586  -0.410  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1       -3.225   1.025   0.255  0.00  0.00    +0.013 A 
ATOM      7  I   LIG    1       -5.027   2.054   0.350  0.00  0.00    -0.044 I 
ATOM      8  C   LIG    1       -3.105  -0.224   0.855  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1       -1.889  -0.910   0.787  0.00  0.00    +0.024 A 
ENDBRANCH   1   3
BRANCH   1  13
ATOM     10 BR   LIG    1        5.433   1.427  -0.207  0.00  0.00    -0.041 Br
ATOM     11  C   LIG    1        3.876   0.333  -0.211  0.00  0.00    +0.076 A 
ATOM     12  S   LIG    1        2.351   0.838   0.319  0.00  0.00    -0.045 S 
ATOM     13  C   LIG    1        1.700  -0.717  -0.085  0.00  0.00    +0.163 A 
ATOM     14  N   LIG    1        2.596  -1.571  -0.540  0.00  0.00    -0.232 NA
ATOM     15  C   LIG    1        3.838  -0.970  -0.632  0.00  0.00    +0.136 A 
ENDBRANCH   1  13
TORSDOF 2