REMARK  Name = BDB029800
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.478  -0.840  -0.481  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        0.389  -0.676  -1.317  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        0.382   0.060  -2.030  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        1.390  -1.457   0.580  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        5.132   0.144  -0.368  0.00  0.00    +0.006 A 
ATOM      6  C   LIG    1        3.880  -0.397  -0.040  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        2.773  -0.236  -0.893  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        2.928   0.475  -2.082  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        1.884   0.648  -2.910  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        4.167   1.015  -2.420  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        4.363   1.891  -3.890  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        5.263   0.852  -1.572  0.00  0.00    +0.033 A 
BRANCH   5  17
ATOM     13  C   LIG    1        8.258  -0.916   3.338  0.00  0.00    +0.174 C 
ATOM     14  N   LIG    1        7.636  -0.477   2.118  0.00  0.00    -0.254 N 
ATOM     15  N   LIG    1        8.363   0.141   1.175  0.00  0.00    -0.065 NA
ATOM     16  N   LIG    1        7.544   0.434   0.174  0.00  0.00    -0.130 NA
ATOM     17  C   LIG    1        6.287  -0.011   0.499  0.00  0.00    +0.113 A 
ATOM     18  C   LIG    1        6.330  -0.599   1.745  0.00  0.00    +0.138 A 
ENDBRANCH   5  17
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -0.980  -0.978  -0.691  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.850  -1.445   0.222  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.941   0.423  -0.462  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.583   1.348  -1.518  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.817   0.770   0.935  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.567  -0.259  -0.778  0.00  0.00    +0.190 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.663   0.815  -0.888  0.00  0.00    +0.012 C 
ATOM     26  C   LIG    1       -5.000   1.501   0.447  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1       -5.723   0.580   1.428  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1       -6.974  -0.033   0.805  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1       -6.675  -0.720  -0.524  0.00  0.00    +0.000 C 
ATOM     30  C   LIG    1       -5.947   0.213  -1.491  0.00  0.00    +0.005 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 6