REMARK  Name = BDB047698
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.620   0.446   0.786  0.00  0.00    -0.046 A 
ATOM      2  C   LIG    1       -2.237  -0.748   1.410  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -0.980  -1.307   1.162  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1       -0.081  -0.683   0.296  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1       -0.450   0.512  -0.318  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -1.709   1.074  -0.072  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.977   1.051   1.059  0.00  0.00    +0.053 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -5.143   0.766   0.057  0.00  0.00    +0.068 C 
ATOM      9  C   LIG    1       -6.437   1.228   0.780  0.00  0.00    +0.023 C 
BRANCH   8  11
ATOM     10  C   LIG    1       -4.422  -1.298  -1.397  0.00  0.00    +0.005 C 
ATOM     11  C   LIG    1       -5.300  -0.743  -0.279  0.00  0.00    +0.015 C 
ENDBRANCH   8  11
BRANCH   8  12
ATOM     12  C   LIG    1       -5.028   1.662  -1.184  0.00  0.00    +0.311 C 
ATOM     13  O   LIG    1       -4.240   2.588  -1.309  0.00  0.00    -0.250 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -5.945   1.408  -2.148  0.00  0.00    -0.480 OA
ATOM     15  H   LIG    1       -6.559   0.677  -1.955  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH   8  12
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  16
ATOM     16  O   LIG    1        1.109  -1.338   0.138  0.00  0.00    -0.492 OA
BRANCH  16  17
ATOM     17  C   LIG    1        2.073  -0.731  -0.724  0.00  0.00    +0.232 C 
BRANCH  17  18
ATOM     18  C   LIG    1        3.317  -1.619  -0.758  0.00  0.00    +0.082 C 
BRANCH  18  19
ATOM     19  C   LIG    1        4.039  -1.659   0.588  0.00  0.00    +0.232 C 
BRANCH  19  20
ATOM     20  O   LIG    1        4.518  -0.367   0.960  0.00  0.00    -0.490 OA
BRANCH  20  21
ATOM     21  C   LIG    1        5.742   0.063   0.522  0.00  0.00    +0.139 A 
ATOM     22  C   LIG    1        6.159   1.329   0.969  0.00  0.00    +0.083 A 
ATOM     23 CL   LIG    1        5.168   2.285   2.018  0.00  0.00    -0.080 Cl
ATOM     24  C   LIG    1        7.391   1.859   0.576  0.00  0.00    +0.023 A 
ATOM     25  C   LIG    1        8.224   1.131  -0.271  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        7.821  -0.122  -0.724  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1        6.587  -0.654  -0.331  0.00  0.00    +0.047 A 
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   4  16
TORSDOF 11