REMARK  Name = BDB045090
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -3.617  -0.332  -2.751  0.00  0.00    -0.292 OA
ATOM      2  C   LIG    1       -3.876  -0.179  -1.559  0.00  0.00    +0.162 C 
ATOM      3  C   LIG    1       -2.856   0.385  -0.631  0.00  0.00    +0.027 C 
ATOM      4  C   LIG    1       -1.463   0.677  -1.228  0.00  0.00    +0.125 C 
ATOM      5  C   LIG    1       -0.681   1.514  -0.249  0.00  0.00    +0.027 A 
ATOM      6  C   LIG    1       -1.105   1.701   1.041  0.00  0.00    +0.122 A 
ATOM      7  N   LIG    1       -2.266   1.233   1.539  0.00  0.00    -0.303 N 
ATOM      8  H   LIG    1       -2.602   1.451   2.474  0.00  0.00    +0.153 HD
ATOM      9  N   LIG    1       -0.167   2.460   1.667  0.00  0.00    -0.264 N 
ATOM     10  H   LIG    1       -0.149   2.786   2.626  0.00  0.00    +0.190 HD
ATOM     11  N   LIG    1        0.843   2.817   0.840  0.00  0.00    -0.180 NA
ATOM     12  C   LIG    1        0.504   2.265  -0.334  0.00  0.00    +0.140 A 
ATOM     13  C   LIG    1       -3.184   0.638   0.665  0.00  0.00    +0.017 C 
ATOM     14  C   LIG    1       -4.558   0.354   1.229  0.00  0.00    +0.051 C 
ATOM     15  C   LIG    1       -5.631   0.293   0.150  0.00  0.00    +0.014 C 
ATOM     16  C   LIG    1       -5.206  -0.616  -0.989  0.00  0.00    +0.080 C 
ENDROOT
BRANCH   4  17
ATOM     17  C   LIG    1       -0.663  -0.558  -1.584  0.00  0.00    +0.118 A 
ATOM     18  O   LIG    1        0.595  -0.347  -2.084  0.00  0.00    -0.452 OA
ATOM     19  C   LIG    1        1.168  -1.568  -2.307  0.00  0.00    +0.169 A 
ATOM     20  C   LIG    1        0.267  -2.561  -1.986  0.00  0.00    +0.057 A 
ATOM     21  C   LIG    1       -0.902  -1.917  -1.513  0.00  0.00    +0.047 A 
BRANCH  19  22
ATOM     22  S   LIG    1        2.801  -1.732  -2.891  0.00  0.00    -0.014 S 
BRANCH  22  23
ATOM     23  C   LIG    1        3.630  -1.328  -1.425  0.00  0.00    +0.175 A 
ATOM     24  N   LIG    1        3.240  -0.284  -0.634  0.00  0.00    -0.333 N 
ATOM     25  H   LIG    1        2.439   0.306  -0.796  0.00  0.00    +0.168 HD
ATOM     26  C   LIG    1        4.113  -0.203   0.419  0.00  0.00    +0.067 A 
ATOM     27  C   LIG    1        5.018  -1.235   0.189  0.00  0.00    +0.090 A 
ATOM     28  C   LIG    1        6.067  -1.436   1.097  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1        6.167  -0.586   2.207  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        5.242   0.442   2.409  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        4.187   0.659   1.514  0.00  0.00    +0.028 A 
ATOM     32  N   LIG    1        4.707  -1.918  -0.964  0.00  0.00    -0.222 NA
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH   4  17
TORSDOF 3