REMARK  Name = BDB029458
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.271   3.490  -0.728  0.00  0.00    +0.054 A 
ATOM      2  C   LIG    1        1.696   2.258  -0.213  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1        0.795   1.204   0.004  0.00  0.00    +0.045 A 
ATOM      4  C   LIG    1       -0.566   1.417  -0.325  0.00  0.00    +0.060 A 
ATOM      5  C   LIG    1       -0.995   2.656  -0.832  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1       -0.076   3.687  -1.037  0.00  0.00    +0.020 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -1.566   0.331  -0.104  0.00  0.00    +0.268 C 
ATOM      8  N   LIG    1       -2.602   0.279  -1.021  0.00  0.00    -0.190 N 
ATOM      9  H   LIG    1       -2.429   0.626  -1.959  0.00  0.00    +0.183 HD
ATOM     10  O   LIG    1       -1.420  -0.451   0.832  0.00  0.00    -0.268 OA
BRANCH   8  11
ATOM     11  O   LIG    1       -3.295  -0.961  -0.996  0.00  0.00    -0.278 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -4.517  -0.790  -0.267  0.00  0.00    +0.205 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -5.052  -2.171   0.130  0.00  0.00    +0.108 C 
BRANCH  13  14
ATOM     14  N   LIG    1       -4.141  -2.888   1.030  0.00  0.00    -0.328 NA
ATOM     15  H   LIG    1       -3.973  -2.318   1.861  0.00  0.00    +0.118 HD
ATOM     16  H   LIG    1       -3.221  -2.917   0.578  0.00  0.00    +0.118 HD
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  18
ATOM     17  N   LIG    1        2.978   5.407  -1.102  0.00  0.00    -0.191 NA
ATOM     18  C   LIG    1        2.216   4.548  -0.929  0.00  0.00    +0.099 C 
ENDBRANCH   1  18
BRANCH   3  19
ATOM     19  N   LIG    1        1.228  -0.051   0.480  0.00  0.00    -0.312 N 
ATOM     20  H   LIG    1        0.492  -0.569   0.980  0.00  0.00    +0.152 HD
BRANCH  19  21
ATOM     21  C   LIG    1        2.468  -0.716   0.482  0.00  0.00    +0.067 A 
ATOM     22  C   LIG    1        2.724  -1.679   1.473  0.00  0.00    +0.145 A 
ATOM     23  F   LIG    1        1.772  -1.964   2.375  0.00  0.00    -0.204 F 
ATOM     24  C   LIG    1        3.941  -2.353   1.558  0.00  0.00    +0.054 A 
ATOM     25  C   LIG    1        4.938  -2.064   0.634  0.00  0.00    +0.016 A 
ATOM     26  I   LIG    1        6.761  -3.052   0.736  0.00  0.00    -0.044 I 
ATOM     27  C   LIG    1        4.716  -1.115  -0.364  0.00  0.00    +0.016 A 
ATOM     28  C   LIG    1        3.488  -0.446  -0.436  0.00  0.00    +0.027 A 
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 8