REMARK  Name = BDB041456
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.198   2.097  -0.667  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1        0.846   2.474   0.017  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.491   0.928  -1.379  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -0.356   0.226  -1.907  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.933   0.561  -1.446  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        2.959   1.489  -1.239  0.00  0.00    +0.027 A 
ATOM      7  C   LIG    1        4.303   1.085  -1.291  0.00  0.00    +0.019 A 
ATOM      8  I   LIG    1        5.731   2.595  -0.976  0.00  0.00    -0.043 I 
ATOM      9  C   LIG    1        4.643  -0.254  -1.555  0.00  0.00    -0.013 A 
ATOM     10  C   LIG    1        3.597  -1.171  -1.776  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        2.260  -0.769  -1.723  0.00  0.00    +0.013 A 
BRANCH   9  12
ATOM     12  C   LIG    1        6.064  -0.773  -1.609  0.00  0.00    +0.179 C 
BRANCH  12  13
ATOM     13  N   LIG    1        6.656  -0.954  -0.287  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1        7.910  -0.511  -0.054  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1        8.146  -0.867   1.210  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1        7.068  -1.566   1.780  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        6.124  -1.624   0.782  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.347   2.663  -0.402  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -1.226   3.714   0.589  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -1.953   2.940  -1.687  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -1.717   0.777   1.561  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -2.184   1.304   0.360  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.333   0.778  -0.247  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -4.036  -0.301   0.327  0.00  0.00    -0.040 A 
ATOM     25  C   LIG    1       -3.534  -0.828   1.528  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -2.386  -0.303   2.135  0.00  0.00    +0.048 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -5.288  -0.862  -0.371  0.00  0.00    -0.013 C 
ATOM     28  C   LIG    1       -6.348   0.252  -0.513  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1       -4.909  -1.384  -1.774  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -5.955  -2.031   0.388  0.00  0.00    +0.015 C 
ENDBRANCH  24  27
BRANCH  21  32
ATOM     31  C   LIG    1       -0.826   1.858   3.399  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -0.565   1.251   2.130  0.00  0.00    -0.493 OA
ENDBRANCH  21  32
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7