REMARK  Name = BDB046773
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.167  -2.302   1.150  0.00  0.00    +0.008 C 
ATOM      2  C   LIG    1        3.884  -1.010   0.727  0.00  0.00    -0.003 C 
ATOM      3  C   LIG    1        3.261  -0.331  -0.542  0.00  0.00    +0.035 C 
ATOM      4  C   LIG    1        3.923   1.061  -0.838  0.00  0.00    +0.074 C 
ATOM      5  C   LIG    1        3.154   2.238  -0.200  0.00  0.00    +0.019 C 
ATOM      6  C   LIG    1        1.654   2.208  -0.480  0.00  0.00    +0.012 C 
ATOM      7  C   LIG    1        0.940   0.905  -0.018  0.00  0.00    -0.005 C 
ATOM      8  C   LIG    1       -0.622   0.904  -0.528  0.00  0.00    -0.019 C 
ATOM      9  C   LIG    1       -1.200  -0.551  -0.344  0.00  0.00    +0.006 C 
ATOM     10  C   LIG    1       -2.783  -0.749  -0.404  0.00  0.00    -0.025 C 
ATOM     11  C   LIG    1       -3.453   0.351   0.487  0.00  0.00    +0.003 C 
ATOM     12  C   LIG    1       -2.989   1.763   0.080  0.00  0.00    +0.005 C 
ATOM     13  C   LIG    1       -5.015   0.216   0.694  0.00  0.00    -0.006 C 
ATOM     14  C   LIG    1       -5.840   0.973  -0.368  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -5.362   0.876   2.061  0.00  0.00    +0.014 C 
ATOM     16  C   LIG    1       -5.446  -1.284   0.800  0.00  0.00    +0.120 C 
ATOM     17  C   LIG    1       -4.284  -2.189   1.196  0.00  0.00    +0.032 C 
ATOM     18  C   LIG    1       -3.121  -2.160   0.197  0.00  0.00    +0.010 C 
ATOM     19  C   LIG    1       -3.328  -0.732  -1.853  0.00  0.00    +0.012 C 
ATOM     20  C   LIG    1       -0.409  -1.544  -1.221  0.00  0.00    +0.031 C 
ATOM     21  C   LIG    1        1.077  -1.357  -1.135  0.00  0.00    -0.026 C 
ATOM     22  C   LIG    1       -0.688   1.343  -2.021  0.00  0.00    +0.012 C 
ATOM     23  C   LIG    1       -1.481   1.912   0.283  0.00  0.00    +0.008 C 
ATOM     24  C   LIG    1        1.019   0.845   1.534  0.00  0.00    +0.016 C 
ATOM     25  C   LIG    1        5.373   1.104  -0.251  0.00  0.00    +0.019 C 
ATOM     26  C   LIG    1        6.074  -0.240  -0.385  0.00  0.00    +0.004 C 
ATOM     27  C   LIG    1        1.716  -0.309  -0.575  0.00  0.00    -0.063 C 
ATOM     28  C   LIG    1        5.399  -1.305   0.496  0.00  0.00    -0.011 C 
ATOM     29  C   LIG    1        6.149  -1.432   1.830  0.00  0.00    +0.008 C 
ENDROOT
BRANCH  16  30
ATOM     30  O   LIG    1       -6.002  -1.797  -0.408  0.00  0.00    -0.391 OA
ATOM     31  H   LIG    1       -6.883  -1.402  -0.520  0.00  0.00    +0.210 HD
ENDBRANCH  16  30
BRANCH   4  32
ATOM     32  C   LIG    1        4.053   1.338  -2.359  0.00  0.00    +0.312 C 
ATOM     33  O   LIG    1        4.971   1.976  -2.859  0.00  0.00    -0.250 OA
BRANCH  32  34
ATOM     34  O   LIG    1        3.055   0.881  -3.143  0.00  0.00    -0.480 OA
ATOM     35  H   LIG    1        2.324   0.428  -2.687  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH   4  32
TORSDOF 3