REMARK  Name = BDB039282
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.782   1.681   1.823  0.00  0.00    +0.113 A 
ATOM      2  S   LIG    1       -1.657   0.454   2.648  0.00  0.00    -0.050 S 
ATOM      3  C   LIG    1       -2.375   0.031   1.138  0.00  0.00    +0.132 A 
ATOM      4  N   LIG    1       -1.964   0.798   0.144  0.00  0.00    -0.141 NA
ATOM      5  N   LIG    1       -1.052   1.753   0.537  0.00  0.00    -0.145 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -3.344  -1.073   0.990  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1       -3.806  -1.850   2.061  0.00  0.00    +0.014 A 
ATOM      8  C   LIG    1       -4.729  -2.885   1.852  0.00  0.00    +0.046 A 
ATOM      9  C   LIG    1       -5.214  -3.171   0.574  0.00  0.00    +0.130 A 
ATOM     10  C   LIG    1       -4.763  -2.409  -0.500  0.00  0.00    +0.046 A 
ATOM     11  C   LIG    1       -3.840  -1.374  -0.291  0.00  0.00    +0.014 A 
BRANCH   9  12
ATOM     12  O   LIG    1       -6.106  -4.202   0.523  0.00  0.00    -0.406 OA
BRANCH  12  13
ATOM     13  C   LIG    1       -6.661  -4.535  -0.739  0.00  0.00    +0.575 C 
ATOM     14  F   LIG    1       -7.343  -3.493  -1.261  0.00  0.00    -0.133 F 
ATOM     15  F   LIG    1       -5.702  -4.929  -1.603  0.00  0.00    -0.133 F 
ATOM     16  F   LIG    1       -7.525  -5.563  -0.575  0.00  0.00    -0.133 F 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   6
BRANCH   1  17
ATOM     17  C   LIG    1        0.165   2.583   2.545  0.00  0.00    +0.139 C 
BRANCH  17  18
ATOM     18  S   LIG    1        1.760   1.774   2.922  0.00  0.00    -0.118 S 
BRANCH  18  24
ATOM     19  C   LIG    1        4.217   3.974  -1.197  0.00  0.00    +0.047 C 
ATOM     20  C   LIG    1        3.583   2.749  -0.594  0.00  0.00    -0.008 A 
ATOM     21  C   LIG    1        3.515   1.544  -1.319  0.00  0.00    +0.124 A 
ATOM     22  C   LIG    1        2.921   0.424  -0.732  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1        2.394   0.497   0.562  0.00  0.00    +0.018 A 
ATOM     24  C   LIG    1        2.443   1.692   1.278  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1        3.044   2.812   0.702  0.00  0.00    +0.021 A 
BRANCH  21  26
ATOM     26  O   LIG    1        4.056   1.586  -2.576  0.00  0.00    -0.481 OA
BRANCH  26  27
ATOM     27  C   LIG    1        4.091   0.393  -3.342  0.00  0.00    +0.349 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.124  -0.631  -2.905  0.00  0.00    +0.343 C 
ATOM     29  O   LIG    1        4.939  -1.835  -2.803  0.00  0.00    -0.247 OA
BRANCH  28  30
ATOM     30  O   LIG    1        6.340  -0.104  -2.659  0.00  0.00    -0.478 OA
ATOM     31  H   LIG    1        6.887  -0.865  -2.373  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  18  24
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 10