REMARK  Name = BDB046253
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.849  -0.878  -0.716  0.00  0.00    +0.132 A 
ATOM      2  C   LIG    1       -1.397  -0.650   0.566  0.00  0.00    +0.001 A 
ATOM      3  C   LIG    1       -1.805   0.678   0.865  0.00  0.00    +0.012 A 
ATOM      4  C   LIG    1       -1.610   1.766   0.000  0.00  0.00    -0.041 A 
ATOM      5  C   LIG    1       -0.963   1.501  -1.213  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1       -0.568   0.205  -1.582  0.00  0.00    +0.020 A 
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1       -1.560  -1.716   1.684  0.00  0.00    -0.007 C 
ATOM      8  C   LIG    1       -3.075  -1.903   1.956  0.00  0.00    +0.016 C 
ATOM      9  C   LIG    1       -0.999  -3.130   1.394  0.00  0.00    +0.016 C 
BRANCH   7  10
ATOM     10  C   LIG    1       -0.886  -1.231   3.015  0.00  0.00    +0.008 C 
ATOM     11  C   LIG    1        0.615  -0.965   2.921  0.00  0.00    +0.005 C 
ENDBRANCH   7  10
ENDBRANCH   2   7
BRANCH   4  12
ATOM     12  C   LIG    1       -2.028   3.205   0.360  0.00  0.00    -0.010 C 
ATOM     13  C   LIG    1       -3.007   3.720  -0.727  0.00  0.00    +0.016 C 
ATOM     14  C   LIG    1       -2.781   3.325   1.706  0.00  0.00    +0.016 C 
BRANCH  12  15
ATOM     15  C   LIG    1       -0.791   4.155   0.387  0.00  0.00    +0.007 C 
ATOM     16  C   LIG    1        0.286   3.792   1.406  0.00  0.00    +0.005 C 
ENDBRANCH  12  15
ENDBRANCH   4  12
BRANCH   6  17
ATOM     17  C   LIG    1        0.206   0.084  -2.844  0.00  0.00    -0.040 C 
ATOM     18  C   LIG    1        1.514  -0.248  -2.882  0.00  0.00    +0.004 C 
ATOM     19  C   LIG    1       -0.555   0.412  -4.103  0.00  0.00    +0.044 C 
BRANCH  18  20
ATOM     20  C   LIG    1        2.367  -0.534  -1.746  0.00  0.00    +0.001 C 
ATOM     21  C   LIG    1        3.671  -0.835  -1.862  0.00  0.00    +0.003 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.548  -1.147  -0.738  0.00  0.00    -0.044 C 
ATOM     23  C   LIG    1        4.549  -0.386   0.374  0.00  0.00    +0.094 C 
ATOM     24  C   LIG    1        5.434  -2.343  -0.971  0.00  0.00    +0.044 C 
BRANCH  23  25
ATOM     25  C   LIG    1        5.433  -0.575   1.534  0.00  0.00    +0.330 C 
ATOM     26  O   LIG    1        6.396  -1.307   1.645  0.00  0.00    -0.246 OA
BRANCH  25  27
ATOM     27  O   LIG    1        5.038   0.226   2.540  0.00  0.00    -0.478 OA
ATOM     28  H   LIG    1        5.678   0.030   3.255  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  23  25
ENDBRANCH  21  22
ENDBRANCH  18  20
ENDBRANCH   6  17
BRANCH   1  29
ATOM     29  O   LIG    1       -0.521  -2.162  -1.064  0.00  0.00    -0.491 OA
BRANCH  29  31
ATOM     30  C   LIG    1       -2.734  -2.666  -2.081  0.00  0.00    +0.048 C 
ATOM     31  C   LIG    1       -1.216  -2.701  -2.195  0.00  0.00    +0.226 C 
ENDBRANCH  29  31
ENDBRANCH   1  29
TORSDOF 11