REMARK  Name = BDB040643
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.473   1.121  -0.371  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        0.907  -0.030  -0.429  0.00  0.00    +0.261 A 
ATOM      3  N   LIG    1        2.173  -0.323  -0.950  0.00  0.00    -0.312 N 
ATOM      4  C   LIG    1        2.696  -1.601  -0.952  0.00  0.00    +0.090 A 
ATOM      5  C   LIG    1        2.022  -2.647  -0.467  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        0.683  -2.445   0.074  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1       -0.057  -3.502   0.581  0.00  0.00    +0.119 A 
ATOM      8  N   LIG    1       -1.297  -3.371   1.095  0.00  0.00    -0.261 NA
ATOM      9  C   LIG    1       -1.830  -2.124   1.093  0.00  0.00    +0.134 A 
ATOM     10  C   LIG    1       -1.207  -0.980   0.597  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        0.097  -1.171   0.094  0.00  0.00    +0.071 A 
ENDROOT
BRANCH  10  12
ATOM     12  N   LIG    1       -1.837   0.278   0.574  0.00  0.00    -0.310 N 
ATOM     13  H   LIG    1       -1.184   1.055   0.409  0.00  0.00    +0.152 HD
BRANCH  12  14
ATOM     14  C   LIG    1       -3.182   0.687   0.504  0.00  0.00    +0.067 A 
ATOM     15  C   LIG    1       -3.509   2.003   0.876  0.00  0.00    +0.145 A 
ATOM     16  F   LIG    1       -2.529   2.845   1.243  0.00  0.00    -0.204 F 
ATOM     17  C   LIG    1       -4.820   2.473   0.880  0.00  0.00    +0.054 A 
ATOM     18  C   LIG    1       -5.845   1.613   0.506  0.00  0.00    +0.016 A 
ATOM     19  I   LIG    1       -7.810   2.285   0.500  0.00  0.00    -0.044 I 
ATOM     20  C   LIG    1       -5.558   0.301   0.131  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1       -4.234  -0.158   0.134  0.00  0.00    +0.027 A 
ENDBRANCH  12  14
ENDBRANCH  10  12
BRANCH   3  22
ATOM     22  C   LIG    1        2.981   0.777  -1.500  0.00  0.00    +0.158 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.692   1.645  -0.439  0.00  0.00    +0.160 C 
BRANCH  23  24
ATOM     24  O   LIG    1        2.784   2.346   0.418  0.00  0.00    -0.388 OA
ATOM     25  H   LIG    1        1.870   2.181   0.103  0.00  0.00    +0.210 HD
ENDBRANCH  23  24
BRANCH  23  26
ATOM     26  C   LIG    1        4.681   0.863   0.428  0.00  0.00    +0.188 C 
BRANCH  26  27
ATOM     27  O   LIG    1        5.641   0.177  -0.370  0.00  0.00    -0.392 OA
ATOM     28  H   LIG    1        6.303  -0.183   0.246  0.00  0.00    +0.210 HD
ENDBRANCH  26  27
ENDBRANCH  23  26
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 7