REMARK  Name = BDB058344
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.962   0.021   0.416  0.00  0.00    -0.306 N 
ATOM      2  C   LIG    1       -1.451   1.103  -0.365  0.00  0.00    +0.018 C 
ATOM      3  C   LIG    1       -1.923   2.518  -0.060  0.00  0.00    +0.052 C 
ATOM      4  C   LIG    1       -1.011   3.602  -0.620  0.00  0.00    +0.014 C 
ATOM      5  C   LIG    1       -0.744   3.370  -2.089  0.00  0.00    +0.080 C 
ATOM      6  C   LIG    1       -0.207   1.982  -2.327  0.00  0.00    +0.162 C 
ATOM      7  O   LIG    1        0.437   1.740  -3.348  0.00  0.00    -0.292 OA
ATOM      8  C   LIG    1       -0.569   0.889  -1.370  0.00  0.00    +0.024 C 
ATOM      9  C   LIG    1        0.031  -0.473  -1.650  0.00  0.00    +0.092 C 
ATOM     10  C   LIG    1       -0.667  -1.571  -0.877  0.00  0.00    +0.024 C 
ATOM     11  C   LIG    1       -0.285  -2.971  -1.228  0.00  0.00    +0.162 C 
ATOM     12  C   LIG    1       -0.686  -4.064  -0.275  0.00  0.00    +0.080 C 
ATOM     13  C   LIG    1       -2.120  -3.839   0.145  0.00  0.00    +0.014 C 
ATOM     14  C   LIG    1       -2.292  -2.469   0.795  0.00  0.00    +0.052 C 
ATOM     15  O   LIG    1        0.358  -3.224  -2.245  0.00  0.00    -0.292 OA
ATOM     16  C   LIG    1       -1.596  -1.319   0.076  0.00  0.00    +0.018 C 
ENDROOT
BRANCH   9  17
ATOM     17  C   LIG    1        1.558  -0.475  -1.442  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1        2.175  -0.293  -0.184  0.00  0.00    +0.125 A 
ATOM     19  C   LIG    1        3.574  -0.274  -0.097  0.00  0.00    +0.047 A 
ATOM     20  C   LIG    1        4.364  -0.438  -1.237  0.00  0.00    +0.019 A 
ATOM     21  C   LIG    1        3.762  -0.624  -2.474  0.00  0.00    +0.018 A 
ATOM     22 BR   LIG    1        4.832  -0.848  -4.016  0.00  0.00    -0.050 Br
ATOM     23  C   LIG    1        2.376  -0.643  -2.581  0.00  0.00    +0.023 A 
BRANCH  18  24
ATOM     24  O   LIG    1        1.336  -0.164   0.888  0.00  0.00    -0.480 OA
BRANCH  24  25
ATOM     25  C   LIG    1        1.869   0.206   2.148  0.00  0.00    +0.349 C 
BRANCH  25  26
ATOM     26  C   LIG    1        2.214   1.680   2.283  0.00  0.00    +0.343 C 
ATOM     27  O   LIG    1        1.939   2.590   1.519  0.00  0.00    -0.247 OA
BRANCH  26  28
ATOM     28  O   LIG    1        2.888   1.940   3.426  0.00  0.00    -0.478 OA
ATOM     29  H   LIG    1        3.043   2.908   3.388  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  18  24
ENDBRANCH   9  17
BRANCH   1  31
ATOM     30  C   LIG    1       -1.984   0.448   2.854  0.00  0.00    +0.024 C 
ATOM     31  C   LIG    1       -2.825   0.292   1.595  0.00  0.00    +0.107 C 
ENDBRANCH   1  31
TORSDOF 6