REMARK  Name = BDB047707
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.446  -1.256   0.812  0.00  0.00    +0.232 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -1.462  -1.620  -0.119  0.00  0.00    -0.492 OA
BRANCH   2   6
ATOM      3  C   LIG    1       -5.262   0.127  -0.161  0.00  0.00    -0.046 A 
ATOM      4  C   LIG    1       -4.897  -0.906  -1.031  0.00  0.00    +0.007 A 
ATOM      5  C   LIG    1       -3.615  -1.458  -0.975  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -2.673  -0.990  -0.057  0.00  0.00    +0.121 A 
ATOM      7  C   LIG    1       -3.027   0.046   0.804  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1       -4.311   0.601   0.751  0.00  0.00    +0.007 A 
BRANCH   3   9
ATOM      9  C   LIG    1       -6.651   0.729  -0.214  0.00  0.00    +0.053 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -7.723   0.069   0.699  0.00  0.00    +0.068 C 
ATOM     11  C   LIG    1       -7.908  -1.418   0.342  0.00  0.00    +0.023 C 
BRANCH  10  13
ATOM     12  C   LIG    1       -9.754   0.761  -0.792  0.00  0.00    +0.005 C 
ATOM     13  C   LIG    1       -9.080   0.821   0.573  0.00  0.00    +0.015 C 
ENDBRANCH  10  13
BRANCH  10  14
ATOM     14  C   LIG    1       -7.303   0.249   2.157  0.00  0.00    +0.311 C 
ATOM     15  O   LIG    1       -6.896   1.285   2.663  0.00  0.00    -0.250 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -7.478  -0.838   2.931  0.00  0.00    -0.480 OA
ATOM     17  H   LIG    1       -7.180  -0.548   3.818  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  10  14
ENDBRANCH   9  10
ENDBRANCH   3   9
ENDBRANCH   2   6
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1        0.376  -0.066   0.327  0.00  0.00    +0.082 C 
BRANCH  18  19
ATOM     19  C   LIG    1        0.960  -0.299  -1.065  0.00  0.00    +0.232 C 
BRANCH  19  20
ATOM     20  O   LIG    1        1.794   0.799  -1.439  0.00  0.00    -0.490 OA
BRANCH  20  21
ATOM     21  C   LIG    1        3.136   0.748  -1.176  0.00  0.00    +0.139 A 
ATOM     22  C   LIG    1        3.930   1.752  -1.750  0.00  0.00    +0.083 A 
ATOM     23 CL   LIG    1        3.242   2.983  -2.754  0.00  0.00    -0.080 Cl
ATOM     24  C   LIG    1        5.313   1.789  -1.530  0.00  0.00    +0.027 A 
ATOM     25  C   LIG    1        5.937   0.827  -0.725  0.00  0.00    -0.043 A 
ATOM     26  C   LIG    1        5.140  -0.172  -0.151  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1        3.756  -0.209  -0.370  0.00  0.00    +0.047 A 
BRANCH  25  28
ATOM     28  C   LIG    1        7.440   0.882  -0.507  0.00  0.00    +0.019 C 
ATOM     29  C   LIG    1        8.146  -0.264  -1.256  0.00  0.00    +0.008 C 
ATOM     30  C   LIG    1        9.588  -0.417  -0.786  0.00  0.00    +0.001 C 
ATOM     31  C   LIG    1        9.676  -0.765   0.700  0.00  0.00    +0.000 C 
ATOM     32  C   LIG    1        8.448  -0.341   1.506  0.00  0.00    +0.001 C 
ATOM     33  C   LIG    1        7.835   0.956   0.986  0.00  0.00    +0.008 C 
ENDBRANCH  25  28
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 12