REMARK  Name = BDB046252
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.214   1.314  -0.465  0.00  0.00    -0.041 A 
ATOM      2  C   LIG    1       -2.052   0.449   0.270  0.00  0.00    +0.012 A 
ATOM      3  C   LIG    1       -1.846  -0.949   0.374  0.00  0.00    +0.001 A 
ATOM      4  C   LIG    1       -0.684  -1.463  -0.247  0.00  0.00    +0.132 A 
ATOM      5  C   LIG    1        0.134  -0.643  -1.056  0.00  0.00    +0.020 A 
ATOM      6  C   LIG    1       -0.147   0.730  -1.154  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -1.522   2.828  -0.539  0.00  0.00    -0.010 C 
ATOM      8  C   LIG    1       -1.753   3.386   0.886  0.00  0.00    +0.016 C 
ATOM      9  C   LIG    1       -0.352   3.645  -1.141  0.00  0.00    +0.016 C 
BRANCH   7  11
ATOM     10  C   LIG    1       -3.272   4.441  -1.624  0.00  0.00    +0.005 C 
ATOM     11  C   LIG    1       -2.796   3.007  -1.418  0.00  0.00    +0.007 C 
ENDBRANCH   7  11
ENDBRANCH   1   7
BRANCH   3  12
ATOM     12  C   LIG    1       -2.870  -1.824   1.148  0.00  0.00    -0.007 C 
ATOM     13  C   LIG    1       -4.221  -1.098   1.415  0.00  0.00    +0.016 C 
ATOM     14  C   LIG    1       -2.283  -2.144   2.542  0.00  0.00    +0.016 C 
BRANCH  12  15
ATOM     15  C   LIG    1       -3.228  -3.169   0.436  0.00  0.00    +0.008 C 
ATOM     16  C   LIG    1       -3.767  -3.028  -0.984  0.00  0.00    +0.005 C 
ENDBRANCH  12  15
ENDBRANCH   3  12
BRANCH   5  17
ATOM     17  C   LIG    1        1.246  -1.167  -1.888  0.00  0.00    -0.040 C 
ATOM     18  C   LIG    1        2.545  -0.858  -1.690  0.00  0.00    +0.004 C 
ATOM     19  C   LIG    1        0.816  -2.071  -3.015  0.00  0.00    +0.044 C 
BRANCH  18  20
ATOM     20  C   LIG    1        3.085  -0.031  -0.626  0.00  0.00    +0.001 C 
ATOM     21  C   LIG    1        4.394   0.246  -0.513  0.00  0.00    +0.003 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.021   1.064   0.530  0.00  0.00    -0.044 C 
ATOM     23  C   LIG    1        6.368   1.139   0.556  0.00  0.00    +0.094 C 
ATOM     24  C   LIG    1        4.114   1.804   1.482  0.00  0.00    +0.044 C 
BRANCH  23  25
ATOM     25  C   LIG    1        7.217   1.854   1.519  0.00  0.00    +0.330 C 
ATOM     26  O   LIG    1        8.297   2.349   1.248  0.00  0.00    -0.246 OA
BRANCH  25  27
ATOM     27  O   LIG    1        6.751   1.830   2.775  0.00  0.00    -0.478 OA
ATOM     28  H   LIG    1        7.441   2.296   3.290  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  23  25
ENDBRANCH  21  22
ENDBRANCH  18  20
ENDBRANCH   5  17
BRANCH   4  29
ATOM     29  O   LIG    1       -0.398  -2.801  -0.121  0.00  0.00    -0.485 OA
BRANCH  29  30
ATOM     30  C   LIG    1        0.759  -3.037   0.702  0.00  0.00    +0.300 C 
BRANCH  30  31
ATOM     31  C   LIG    1        0.816  -4.501   1.115  0.00  0.00    +0.378 C 
ATOM     32  F   LIG    1       -0.289  -4.856   1.814  0.00  0.00    -0.206 F 
ATOM     33  F   LIG    1        0.874  -5.306   0.024  0.00  0.00    -0.206 F 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   4  29
TORSDOF 12