REMARK  Name = BDB045277
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.348  -0.654  -0.316  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -0.937  -1.926  -0.364  0.00  0.00    -0.295 N 
ATOM      3  O   LIG    1       -0.789   0.320  -0.925  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      4  C   LIG    1        3.147   0.280   0.691  0.00  0.00    +0.163 A 
ATOM      5  C   LIG    1        3.129   0.014   2.073  0.00  0.00    +0.162 A 
ATOM      6  C   LIG    1        1.946  -0.435   2.672  0.00  0.00    +0.050 A 
ATOM      7  C   LIG    1        0.804  -0.653   1.897  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1        0.852  -0.439   0.517  0.00  0.00    +0.041 A 
ATOM      9  C   LIG    1        2.013   0.041  -0.089  0.00  0.00    +0.062 A 
BRANCH   5  10
ATOM     10  O   LIG    1        4.291   0.267   2.757  0.00  0.00    -0.491 OA
ATOM     11  C   LIG    1        4.425  -0.320   4.043  0.00  0.00    +0.277 C 
ENDBRANCH   5  10
BRANCH   4  12
ATOM     12  O   LIG    1        4.326   0.714   0.137  0.00  0.00    -0.488 OA
BRANCH  12  13
ATOM     13  C   LIG    1        4.172   1.820  -0.753  0.00  0.00    +0.231 C 
BRANCH  13  14
ATOM     14  C   LIG    1        5.506   2.546  -0.935  0.00  0.00    +0.069 C 
BRANCH  14  15
ATOM     15  C   LIG    1        6.058   3.101   0.375  0.00  0.00    +0.163 C 
BRANCH  15  17
ATOM     16  C   LIG    1        7.202   2.481   2.339  0.00  0.00    +0.193 C 
ATOM     17  O   LIG    1        6.849   2.104   1.017  0.00  0.00    -0.383 OA
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   4  12
ENDBRANCH   1   8
BRANCH   2  18
ATOM     18  C   LIG    1       -0.216  -3.171  -0.010  0.00  0.00    +0.070 C 
ATOM     19  C   LIG    1       -1.101  -4.174   0.731  0.00  0.00    +0.028 C 
ATOM     20  C   LIG    1        0.433  -3.796  -1.249  0.00  0.00    +0.028 C 
ENDBRANCH   2  18
BRANCH   2  21
ATOM     21  C   LIG    1       -2.179  -2.027  -1.146  0.00  0.00    +0.114 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.400  -1.529  -0.358  0.00  0.00    +0.038 C 
ATOM     23  C   LIG    1       -4.231  -0.475  -1.099  0.00  0.00    +0.073 C 
ATOM     24  C   LIG    1       -5.580  -0.563  -0.367  0.00  0.00    +0.100 C 
ATOM     25  N   LIG    1       -5.678  -1.920   0.200  0.00  0.00    -0.314 NA
ATOM     26  H   LIG    1       -6.489  -2.405  -0.184  0.00  0.00    +0.122 HD
ATOM     27  C   LIG    1       -4.443  -2.625  -0.152  0.00  0.00    +0.087 C 
BRANCH  23  28
ATOM     28  N   LIG    1       -3.626   0.860  -1.075  0.00  0.00    -0.309 NA
ATOM     29  H   LIG    1       -2.598   0.768  -1.068  0.00  0.00    +0.123 HD
BRANCH  28  30
ATOM     30  C   LIG    1       -4.104   1.673  -2.192  0.00  0.00    +0.054 C 
ATOM     31  C   LIG    1       -3.401   3.051  -2.123  0.00  0.00    +0.019 C 
ATOM     32  C   LIG    1       -4.778   3.670  -2.449  0.00  0.00    +0.003 C 
ATOM     33  C   LIG    1       -5.405   2.413  -1.809  0.00  0.00    +0.019 C 
ENDBRANCH  28  30
ENDBRANCH  23  28
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 12