REMARK  Name = BDB040647
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.367  -0.514  -0.844  0.00  0.00    -0.304 N 
ATOM      2  C   LIG    1       -1.097  -0.229  -0.330  0.00  0.00    +0.261 A 
ATOM      3  O   LIG    1       -0.759   0.906   0.007  0.00  0.00    -0.267 OA
ATOM      4  C   LIG    1       -0.144  -1.371  -0.186  0.00  0.00    +0.071 A 
ATOM      5  C   LIG    1       -0.612  -2.651  -0.517  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1        0.264  -3.715  -0.365  0.00  0.00    +0.119 A 
ATOM      7  N   LIG    1        1.529  -3.588   0.085  0.00  0.00    -0.261 NA
ATOM      8  C   LIG    1        1.943  -2.333   0.393  0.00  0.00    +0.134 A 
ATOM      9  C   LIG    1       -1.972  -2.852  -1.004  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1        1.176  -1.176   0.270  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1       -2.779  -1.796  -1.145  0.00  0.00    +0.090 A 
ENDROOT
BRANCH  10  12
ATOM     12  N   LIG    1        1.683   0.105   0.557  0.00  0.00    -0.310 N 
ATOM     13  H   LIG    1        0.945   0.818   0.649  0.00  0.00    +0.152 HD
BRANCH  12  14
ATOM     14  C   LIG    1        2.972   0.669   0.519  0.00  0.00    +0.067 A 
ATOM     15  C   LIG    1        3.209   1.866   1.218  0.00  0.00    +0.145 A 
ATOM     16  F   LIG    1        2.194   2.462   1.864  0.00  0.00    -0.204 F 
ATOM     17  C   LIG    1        4.466   2.463   1.269  0.00  0.00    +0.054 A 
ATOM     18  C   LIG    1        5.528   1.856   0.609  0.00  0.00    +0.016 A 
ATOM     19  I   LIG    1        7.414   2.723   0.665  0.00  0.00    -0.044 I 
ATOM     20  C   LIG    1        5.330   0.668  -0.094  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1        4.059   0.079  -0.134  0.00  0.00    +0.027 A 
ENDBRANCH  12  14
ENDBRANCH  10  12
BRANCH   1  22
ATOM     22  C   LIG    1       -3.315   0.596  -0.964  0.00  0.00    +0.245 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.053   0.849   0.345  0.00  0.00    +0.327 C 
ATOM     24  O   LIG    1       -4.255   0.019   1.223  0.00  0.00    -0.249 OA
BRANCH  23  26
ATOM     25  C   LIG    1       -5.235   2.469   1.559  0.00  0.00    +0.280 C 
ATOM     26  O   LIG    1       -4.529   2.130   0.364  0.00  0.00    -0.467 OA
ENDBRANCH  23  26
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 5