REMARK  Name = BDB047976
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.757  -0.363  -0.515  0.00  0.00    +0.114 C 
ATOM      2  C   LIG    1        0.261  -1.434  -0.450  0.00  0.00    +0.201 C 
ATOM      3  O   LIG    1        0.108  -2.629  -0.601  0.00  0.00    -0.286 OA
ATOM      4  C   LIG    1        1.532  -0.782  -0.195  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1        1.279   0.578  -0.122  0.00  0.00    -0.005 A 
ATOM      6  C   LIG    1        2.330   1.440   0.143  0.00  0.00    +0.013 A 
ATOM      7  C   LIG    1        3.613   0.900   0.308  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1        3.847  -0.487   0.217  0.00  0.00    +0.121 A 
ATOM      9  C   LIG    1        2.785  -1.351  -0.037  0.00  0.00    +0.058 A 
ATOM     10  C   LIG    1       -0.157   0.836  -0.331  0.00  0.00    +0.011 C 
ENDROOT
BRANCH  10  11
ATOM     11  C   LIG    1       -0.801   2.109  -0.311  0.00  0.00    +0.021 A 
ATOM     12  C   LIG    1       -0.381   3.228  -0.997  0.00  0.00    +0.203 A 
ATOM     13  O   LIG    1       -1.208   4.277  -0.748  0.00  0.00    -0.470 OA
ATOM     14  C   LIG    1       -2.174   3.825   0.093  0.00  0.00    +0.195 A 
ATOM     15  C   LIG    1       -1.968   2.499   0.396  0.00  0.00    +0.049 A 
ENDBRANCH  10  11
BRANCH   1  16
ATOM     16  C   LIG    1       -2.180  -0.601  -0.765  0.00  0.00    +0.344 C 
ATOM     17  O   LIG    1       -2.874   0.075  -1.509  0.00  0.00    -0.245 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -2.602  -1.645  -0.011  0.00  0.00    -0.461 OA
BRANCH  18  20
ATOM     19  C   LIG    1       -4.842  -1.191   0.784  0.00  0.00    +0.048 C 
ATOM     20  C   LIG    1       -3.982  -2.009  -0.161  0.00  0.00    +0.229 C 
ENDBRANCH  18  20
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   8  21
ATOM     21  O   LIG    1        5.152  -0.854   0.402  0.00  0.00    -0.495 OA
ATOM     22  C   LIG    1        5.448  -2.243   0.313  0.00  0.00    +0.277 C 
ENDBRANCH   8  21
TORSDOF 5