REMARK  Name = BDB046244
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.224   1.654   0.708  0.00  0.00    +0.232 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1        2.160   1.031   1.584  0.00  0.00    -0.492 OA
BRANCH   2   6
ATOM      3  C   LIG    1        6.114   0.170   0.487  0.00  0.00    -0.006 A 
ATOM      4  C   LIG    1        5.241   0.711  -0.469  0.00  0.00    +0.013 A 
ATOM      5  C   LIG    1        3.911   1.017  -0.150  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        3.427   0.789   1.135  0.00  0.00    +0.121 A 
ATOM      7  C   LIG    1        4.287   0.248   2.093  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1        5.615  -0.057   1.776  0.00  0.00    +0.013 A 
BRANCH   3  12
ATOM      9  O   LIG    1       11.207  -0.405   0.286  0.00  0.00    -0.260 OA
ATOM     10  C   LIG    1       10.003  -0.385   0.102  0.00  0.00    +0.291 A 
ATOM     11  S   LIG    1        8.810   0.269   1.226  0.00  0.00    -0.023 S 
ATOM     12  C   LIG    1        7.505  -0.138   0.135  0.00  0.00    +0.084 A 
ATOM     13  C   LIG    1        7.984  -0.720  -0.978  0.00  0.00    +0.208 A 
ATOM     14  N   LIG    1        9.337  -0.861  -1.002  0.00  0.00    -0.287 N 
ATOM     15  H   LIG    1        9.872  -1.263  -1.754  0.00  0.00    +0.172 HD
BRANCH  13  16
ATOM     16  O   LIG    1        7.262  -1.169  -2.038  0.00  0.00    -0.493 OA
ATOM     17  H   LIG    1        7.869  -1.639  -2.629  0.00  0.00    +0.294 HD
ENDBRANCH  13  16
ENDBRANCH   3  12
ENDBRANCH   2   6
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1        0.494   0.638  -0.164  0.00  0.00    +0.082 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -0.184  -0.451   0.665  0.00  0.00    +0.232 C 
BRANCH  19  20
ATOM     20  O   LIG    1       -0.912  -1.341  -0.184  0.00  0.00    -0.492 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -2.219  -1.061  -0.469  0.00  0.00    +0.121 A 
ATOM     22  C   LIG    1       -2.915   0.096  -0.115  0.00  0.00    +0.049 A 
ATOM     23  C   LIG    1       -4.256   0.251  -0.482  0.00  0.00    +0.050 A 
ATOM     24  C   LIG    1       -4.908  -0.758  -1.194  0.00  0.00    +0.129 A 
ATOM     25  C   LIG    1       -4.212  -1.902  -1.575  0.00  0.00    +0.050 A 
ATOM     26  C   LIG    1       -2.873  -2.052  -1.207  0.00  0.00    +0.049 A 
BRANCH  24  27
ATOM     27  O   LIG    1       -6.214  -0.650  -1.614  0.00  0.00    -0.456 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -7.141  -0.228  -0.688  0.00  0.00    +0.128 A 
ATOM     29  C   LIG    1       -7.235  -0.781   0.592  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1       -8.223  -0.333   1.469  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -9.123   0.653   1.063  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -9.042   1.187  -0.224  0.00  0.00    +0.004 A 
ATOM     33  C   LIG    1       -8.055   0.741  -1.103  0.00  0.00    +0.046 A 
ENDBRANCH  27  28
ENDBRANCH  24  27
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 10