REMARK  Name = BDB040644
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.395   1.063  -0.417  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        0.896  -0.054  -0.302  0.00  0.00    +0.261 A 
ATOM      3  N   LIG    1        2.229  -0.325  -0.632  0.00  0.00    -0.312 N 
ATOM      4  C   LIG    1        2.804  -1.567  -0.446  0.00  0.00    +0.090 A 
ATOM      5  C   LIG    1        2.122  -2.599   0.056  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        0.719  -2.421   0.413  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1       -0.030  -3.464   0.935  0.00  0.00    +0.119 A 
ATOM      8  N   LIG    1       -1.326  -3.354   1.289  0.00  0.00    -0.261 NA
ATOM      9  C   LIG    1       -1.909  -2.143   1.101  0.00  0.00    +0.134 A 
ATOM     10  C   LIG    1       -1.282  -1.020   0.566  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        0.080  -1.185   0.237  0.00  0.00    +0.071 A 
ENDROOT
BRANCH  10  12
ATOM     12  N   LIG    1       -1.957   0.197   0.356  0.00  0.00    -0.310 N 
ATOM     13  H   LIG    1       -1.320   0.983   0.160  0.00  0.00    +0.152 HD
BRANCH  12  14
ATOM     14  C   LIG    1       -3.299   0.522   0.080  0.00  0.00    +0.067 A 
ATOM     15  C   LIG    1       -3.730   1.846   0.281  0.00  0.00    +0.145 A 
ATOM     16  F   LIG    1       -2.845   2.771   0.687  0.00  0.00    -0.204 F 
ATOM     17  C   LIG    1       -5.050   2.239   0.076  0.00  0.00    +0.054 A 
ATOM     18  C   LIG    1       -5.979   1.292  -0.337  0.00  0.00    +0.016 A 
ATOM     19  I   LIG    1       -7.955   1.849  -0.652  0.00  0.00    -0.044 I 
ATOM     20  C   LIG    1       -5.588  -0.030  -0.545  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1       -4.256  -0.411  -0.333  0.00  0.00    +0.027 A 
ENDBRANCH  12  14
ENDBRANCH  10  12
BRANCH   3  22
ATOM     22  C   LIG    1        3.046   0.759  -1.187  0.00  0.00    +0.158 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.476   1.826  -0.164  0.00  0.00    +0.160 C 
BRANCH  23  24
ATOM     24  O   LIG    1        4.316   2.785  -0.832  0.00  0.00    -0.388 OA
ATOM     25  H   LIG    1        5.193   2.357  -0.899  0.00  0.00    +0.210 HD
ENDBRANCH  23  24
BRANCH  23  26
ATOM     26  C   LIG    1        4.269   1.256   1.016  0.00  0.00    +0.188 C 
BRANCH  26  27
ATOM     27  O   LIG    1        5.468   0.642   0.532  0.00  0.00    -0.392 OA
ATOM     28  H   LIG    1        5.975   0.373   1.319  0.00  0.00    +0.210 HD
ENDBRANCH  26  27
ENDBRANCH  23  26
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 7