REMARK  Name = BDB045997
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.287   0.925   0.205  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        0.758   0.244   1.327  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        2.092   0.385   1.728  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        2.972   1.208   1.013  0.00  0.00    -0.047 A 
ATOM      5  C   LIG    1        2.490   1.896  -0.106  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        1.159   1.752  -0.504  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.984   0.875  -0.296  0.00  0.00    -0.486 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -1.902  -0.017   0.343  0.00  0.00    +0.285 C 
BRANCH   8  11
ATOM      9  C   LIG    1       -2.460  -0.304  -2.831  0.00  0.00    +0.053 C 
ATOM     10  C   LIG    1       -3.445  -0.168  -1.725  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -3.226  -0.035  -0.364  0.00  0.00    +0.089 A 
ATOM     12  N   LIG    1       -4.385   0.067   0.398  0.00  0.00    -0.240 NA
ATOM     13  C   LIG    1       -5.462   0.037  -0.366  0.00  0.00    +0.109 A 
ATOM     14  S   LIG    1       -5.125  -0.132  -2.047  0.00  0.00    -0.072 S 
BRANCH  13  15
ATOM     15  C   LIG    1       -6.840   0.158   0.154  0.00  0.00    +0.007 A 
ATOM     16  C   LIG    1       -7.986  -0.101  -0.617  0.00  0.00    +0.010 A 
ATOM     17  C   LIG    1       -9.268   0.027  -0.069  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -9.427   0.415   1.258  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -8.306   0.672   2.042  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -7.027   0.544   1.494  0.00  0.00    +0.010 A 
ENDBRANCH  13  15
ENDBRANCH   8  11
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1        4.409   1.354   1.447  0.00  0.00    +0.035 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.423   0.790   0.444  0.00  0.00    +0.012 C 
BRANCH  22  23
ATOM     23  C   LIG    1        5.294  -0.725   0.251  0.00  0.00    +0.080 C 
BRANCH  23  24
ATOM     24  C   LIG    1        6.362  -1.255  -0.645  0.00  0.00    +0.170 A 
ATOM     25  C   LIG    1        7.359  -2.100  -0.400  0.00  0.00    +0.235 A 
ATOM     26  N   LIG    1        8.037  -2.257  -1.542  0.00  0.00    -0.259 N 
ATOM     27  H   LIG    1        8.848  -2.836  -1.679  0.00  0.00    +0.175 HD
ATOM     28  C   LIG    1        7.449  -1.500  -2.521  0.00  0.00    +0.421 A 
ATOM     29  O   LIG    1        7.822  -1.415  -3.681  0.00  0.00    -0.223 OA
ATOM     30  O   LIG    1        6.350  -0.828  -1.997  0.00  0.00    -0.409 OA
BRANCH  25  31
ATOM     31  O   LIG    1        7.745  -2.750   0.714  0.00  0.00    -0.491 OA
ATOM     32  H   LIG    1        7.127  -2.522   1.428  0.00  0.00    +0.294 HD
ENDBRANCH  25  31
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 9