REMARK  Name = BDB047955
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.961  -0.621   0.020  0.00  0.00    +0.069 A 
ATOM      2  C   LIG    1        2.210   0.082   0.075  0.00  0.00    +0.014 A 
ATOM      3  C   LIG    1        3.222  -0.877  -0.081  0.00  0.00    +0.063 A 
ATOM      4  C   LIG    1        4.589  -0.556  -0.089  0.00  0.00    +0.037 A 
ATOM      5  C   LIG    1        4.959   0.779   0.074  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1        3.988   1.756   0.247  0.00  0.00    +0.002 A 
ATOM      7  I   LIG    1        6.055  -2.011  -0.330  0.00  0.00    -0.042 I 
ATOM      8  N   LIG    1        2.607  -2.101  -0.203  0.00  0.00    -0.325 N 
ATOM      9  H   LIG    1        3.115  -2.964  -0.321  0.00  0.00    +0.169 HD
ATOM     10  C   LIG    1        2.627   1.420   0.253  0.00  0.00    +0.011 A 
ATOM     11  C   LIG    1        1.249  -1.970  -0.130  0.00  0.00    +0.201 A 
ENDROOT
BRANCH   1  21
ATOM     12  C   LIG    1       -1.143   1.095   0.175  0.00  0.00    +0.140 A 
ATOM     13  C   LIG    1       -2.564   0.912   0.229  0.00  0.00    +0.029 A 
ATOM     14  C   LIG    1       -2.792  -0.463   0.188  0.00  0.00    +0.049 A 
ATOM     15  C   LIG    1       -4.073  -1.028   0.220  0.00  0.00    +0.026 A 
ATOM     16  C   LIG    1       -5.163  -0.156   0.293  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -4.976   1.223   0.327  0.00  0.00    +0.001 A 
ATOM     18  N   LIG    1       -1.563  -1.067   0.104  0.00  0.00    -0.352 N 
ATOM     19  H   LIG    1       -1.402  -2.065   0.049  0.00  0.00    +0.166 HD
ATOM     20  C   LIG    1       -3.687   1.768   0.293  0.00  0.00    +0.012 A 
ATOM     21  C   LIG    1       -0.539  -0.143   0.102  0.00  0.00    +0.082 A 
BRANCH  12  23
ATOM     22  O   LIG    1       -1.031   3.304   0.750  0.00  0.00    -0.143 OA
ATOM     23  N   LIG    1       -0.467   2.391   0.136  0.00  0.00    -0.028 NA
ENDBRANCH  12  23
ENDBRANCH   1  21
BRANCH  11  24
ATOM     24  O   LIG    1        0.438  -3.025  -0.214  0.00  0.00    -0.493 OA
ATOM     25  H   LIG    1        0.966  -3.835  -0.329  0.00  0.00    +0.294 HD
ENDBRANCH  11  24
TORSDOF 3