REMARK  Name = BDB029789
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.528   1.503  -1.659  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1       -1.468   0.798  -0.652  0.00  0.00    +0.262 C 
ATOM      3  N   LIG    1       -0.261   0.345  -0.154  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1       -0.225  -0.455   0.485  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -2.712   0.401   0.059  0.00  0.00    +0.076 A 
ATOM      6  C   LIG    1       -2.703  -0.408   1.193  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -1.543  -0.869   1.689  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -3.900  -0.748   1.820  0.00  0.00    +0.079 A 
ATOM      9 CL   LIG    1       -3.892  -1.746   3.225  0.00  0.00    -0.080 Cl
ATOM     10  C   LIG    1       -5.122  -0.286   1.322  0.00  0.00    +0.049 A 
ATOM     11  C   LIG    1       -5.155   0.529   0.181  0.00  0.00    +0.050 A 
ATOM     12  C   LIG    1       -3.943   0.867  -0.445  0.00  0.00    +0.042 A 
BRANCH  11  13
ATOM     13  N   LIG    1       -6.398   1.005  -0.334  0.00  0.00    -0.306 N 
ATOM     14  C   LIG    1       -6.598   1.808  -1.438  0.00  0.00    +0.204 A 
ATOM     15  N   LIG    1       -7.868   2.077  -1.648  0.00  0.00    -0.244 NA
ATOM     16  C   LIG    1       -8.537   1.429  -0.653  0.00  0.00    +0.130 A 
ATOM     17  C   LIG    1       -7.659   0.763   0.169  0.00  0.00    +0.112 A 
ENDBRANCH  11  13
ENDBRANCH   2   5
BRANCH   3  18
ATOM     18  N   LIG    1        0.934   0.453  -1.111  0.00  0.00    -0.112 NA
ATOM     19  H   LIG    1        0.675   1.024  -1.933  0.00  0.00    +0.171 HD
BRANCH  18  20
ATOM     20  S   LIG    1        1.508  -1.065  -1.647  0.00  0.00    +0.045 S 
ATOM     21  O   LIG    1        1.227  -2.020  -0.596  0.00  0.00    -0.157 OA
ATOM     22  O   LIG    1        0.986  -1.246  -2.984  0.00  0.00    -0.157 OA
BRANCH  20  23
ATOM     23  C   LIG    1        3.269  -0.753  -1.761  0.00  0.00    +0.190 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.939  -0.404  -0.426  0.00  0.00    +0.012 C 
ATOM     25  C   LIG    1        4.309  -1.649   0.390  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1        4.870  -1.280   1.767  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1        5.576   0.075   1.797  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1        6.224   0.400   0.460  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1        5.205   0.442  -0.683  0.00  0.00    +0.005 C 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH  18  20
ENDBRANCH   3  18
TORSDOF 6