REMARK  Name = BDB045086
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -5.461   1.314   0.094  0.00  0.00    +0.217 A 
ATOM      2  N   LIG    1       -4.772   0.279  -0.388  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1       -3.500   0.148   0.026  0.00  0.00    +0.136 A 
ATOM      4  N   LIG    1       -2.795  -0.978  -0.406  0.00  0.00    -0.302 N 
ATOM      5  H   LIG    1       -3.328  -1.617  -0.982  0.00  0.00    +0.153 HD
ATOM      6  C   LIG    1       -1.578  -1.352   0.119  0.00  0.00    +0.017 C 
ATOM      7  C   LIG    1       -1.049  -2.704  -0.299  0.00  0.00    +0.051 C 
ATOM      8  C   LIG    1        0.447  -2.857  -0.046  0.00  0.00    +0.014 C 
ATOM      9  C   LIG    1        0.805  -2.389   1.353  0.00  0.00    +0.080 C 
ATOM     10  C   LIG    1        0.383  -0.950   1.546  0.00  0.00    +0.162 C 
ATOM     11  O   LIG    1        1.055  -0.173   2.224  0.00  0.00    -0.292 OA
ATOM     12  C   LIG    1       -0.910  -0.520   0.945  0.00  0.00    +0.027 C 
ATOM     13  C   LIG    1       -1.438   0.871   1.290  0.00  0.00    +0.128 C 
ATOM     14  C   LIG    1       -2.887   1.042   0.882  0.00  0.00    +0.069 A 
ATOM     15  C   LIG    1       -3.711   2.047   1.315  0.00  0.00    +0.223 A 
ATOM     16  N   LIG    1       -4.983   2.222   0.944  0.00  0.00    -0.179 NA
ENDROOT
BRANCH  13  17
ATOM     17  C   LIG    1       -0.584   1.982   0.723  0.00  0.00    +0.119 A 
ATOM     18  O   LIG    1        0.131   1.698  -0.404  0.00  0.00    -0.452 OA
ATOM     19  C   LIG    1        0.877   2.795  -0.718  0.00  0.00    +0.169 A 
ATOM     20  C   LIG    1        0.599   3.806   0.180  0.00  0.00    +0.057 A 
ATOM     21  C   LIG    1       -0.321   3.277   1.119  0.00  0.00    +0.047 A 
BRANCH  19  22
ATOM     22  S   LIG    1        2.009   2.806  -2.039  0.00  0.00    -0.014 S 
BRANCH  22  23
ATOM     23  C   LIG    1        2.823   1.306  -1.730  0.00  0.00    +0.175 A 
ATOM     24  N   LIG    1        3.018   0.809  -0.469  0.00  0.00    -0.333 N 
ATOM     25  H   LIG    1        2.657   1.202   0.389  0.00  0.00    +0.168 HD
ATOM     26  C   LIG    1        3.772  -0.332  -0.578  0.00  0.00    +0.067 A 
ATOM     27  C   LIG    1        3.981  -0.473  -1.946  0.00  0.00    +0.090 A 
ATOM     28  C   LIG    1        4.722  -1.568  -2.414  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1        5.230  -2.483  -1.482  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        5.008  -2.310  -0.114  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        4.273  -1.222   0.372  0.00  0.00    +0.028 A 
ATOM     32  N   LIG    1        3.394   0.554  -2.644  0.00  0.00    -0.222 NA
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH  13  17
BRANCH   1  33
ATOM     33  N   LIG    1       -6.760   1.470  -0.342  0.00  0.00    -0.327 N 
ATOM     34  H   LIG    1       -6.882   1.008  -1.232  0.00  0.00    +0.145 HD
ATOM     35  H   LIG    1       -7.037   2.439  -0.283  0.00  0.00    +0.145 HD
ENDBRANCH   1  33
BRANCH  15  36
ATOM     36  O   LIG    1       -3.295   2.966   2.223  0.00  0.00    -0.492 OA
ATOM     37  H   LIG    1       -4.111   3.492   2.323  0.00  0.00    +0.294 HD
ENDBRANCH  15  36
TORSDOF 5