REMARK  Name = BDB047119
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.013  -1.115  -1.442  0.00  0.00    +0.018 C 
ATOM      2  C   LIG    1       -1.147  -0.299  -0.831  0.00  0.00    +0.006 C 
ATOM      3  C   LIG    1       -1.371   0.884  -1.783  0.00  0.00    +0.026 C 
ATOM      4  C   LIG    1       -2.840   1.257  -1.640  0.00  0.00    +0.036 C 
ATOM      5  C   LIG    1       -3.506   0.018  -1.106  0.00  0.00    -0.073 C 
ATOM      6  C   LIG    1       -4.826  -0.065  -0.876  0.00  0.00    -0.028 C 
ATOM      7  C   LIG    1       -0.883   0.371  -3.140  0.00  0.00    +0.119 C 
ATOM      8  C   LIG    1       -2.484  -1.050  -0.817  0.00  0.00    +0.035 C 
ATOM      9  C   LIG    1        0.385  -0.384  -2.750  0.00  0.00    +0.039 C 
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1        1.719  -2.362  -0.079  0.00  0.00    -0.028 C 
ATOM     11  C   LIG    1        1.196  -1.202  -0.509  0.00  0.00    -0.027 C 
BRANCH  10  12
ATOM     12  C   LIG    1        2.890  -2.555   0.851  0.00  0.00    +0.058 C 
BRANCH  12  13
ATOM     13  C   LIG    1        3.759  -1.333   1.206  0.00  0.00    +0.118 C 
BRANCH  13  14
ATOM     14  O   LIG    1        4.627  -1.689   2.289  0.00  0.00    -0.391 OA
ATOM     15  H   LIG    1        4.064  -1.880   3.059  0.00  0.00    +0.210 HD
ENDBRANCH  13  14
BRANCH  13  16
ATOM     16  C   LIG    1        4.631  -0.878   0.027  0.00  0.00    +0.031 C 
BRANCH  16  17
ATOM     17  C   LIG    1        5.517   0.339   0.331  0.00  0.00    +0.002 C 
BRANCH  17  18
ATOM     18  C   LIG    1        4.713   1.612   0.608  0.00  0.00    -0.000 C 
BRANCH  18  20
ATOM     19  C   LIG    1        6.555   2.865   1.852  0.00  0.00    +0.004 C 
ATOM     20  C   LIG    1        5.582   2.870   0.683  0.00  0.00    -0.003 C 
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   1  11
BRANCH   7  21
ATOM     21  O   LIG    1       -1.774  -0.539  -3.768  0.00  0.00    -0.391 OA
ATOM     22  H   LIG    1       -2.620  -0.082  -3.915  0.00  0.00    +0.210 HD
ENDBRANCH   7  21
BRANCH   6  23
ATOM     23  C   LIG    1       -5.538  -1.264  -0.321  0.00  0.00    +0.027 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -5.779  -1.205   1.193  0.00  0.00    +0.015 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -6.658  -0.036   1.642  0.00  0.00    +0.121 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -5.883   1.247   1.852  0.00  0.00    +0.305 C 
ATOM     27  O   LIG    1       -4.735   1.315   2.263  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -6.617   2.353   1.589  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1       -7.533   2.169   1.310  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   6  23
TORSDOF 14