REMARK  Name = BDB003493
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.529   0.148  -1.844  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1        1.681  -1.230  -1.630  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1        2.947  -1.817  -1.709  0.00  0.00    +0.029 A 
ATOM      4  C   LIG    1        4.060  -1.024  -2.004  0.00  0.00    +0.109 A 
ATOM      5  C   LIG    1        3.918   0.344  -2.249  0.00  0.00    +0.029 A 
ATOM      6  C   LIG    1        2.651   0.927  -2.166  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -0.772   0.187  -1.033  0.00  0.00    -0.310 N 
ATOM      8  H   LIG    1       -0.510  -0.529  -0.365  0.00  0.00    +0.149 HD
ATOM      9  C   LIG    1        0.201   0.823  -1.770  0.00  0.00    +0.244 C 
ATOM     10  O   LIG    1        0.025   1.904  -2.321  0.00  0.00    -0.270 OA
BRANCH   7  11
ATOM     11  C   LIG    1       -2.049   0.830  -0.757  0.00  0.00    +0.128 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -3.044  -0.159  -0.082  0.00  0.00    +0.103 C 
BRANCH  12  16
ATOM     13  C   LIG    1       -6.948   1.581   0.760  0.00  0.00    +0.120 A 
ATOM     14  C   LIG    1       -5.785   2.277   1.090  0.00  0.00    +0.046 A 
ATOM     15  C   LIG    1       -4.524   1.734   0.827  0.00  0.00    +0.009 A 
ATOM     16  C   LIG    1       -4.398   0.474   0.224  0.00  0.00    -0.029 A 
ATOM     17  C   LIG    1       -5.577  -0.218  -0.103  0.00  0.00    +0.009 A 
ATOM     18  C   LIG    1       -6.839   0.328   0.161  0.00  0.00    +0.046 A 
BRANCH  13  20
ATOM     19  C   LIG    1       -9.324   1.571   0.727  0.00  0.00    +0.277 C 
ATOM     20  O   LIG    1       -8.111   2.227   1.073  0.00  0.00    -0.495 OA
ENDBRANCH  13  20
ENDBRANCH  12  16
BRANCH  12  21
ATOM     21  N   LIG    1       -2.399  -0.896   1.047  0.00  0.00    -0.300 NA
ATOM     22  C   LIG    1       -3.158  -2.085   1.438  0.00  0.00    +0.105 C 
ATOM     23  C   LIG    1       -2.109  -0.074   2.220  0.00  0.00    +0.105 C 
ENDBRANCH  12  21
ENDBRANCH  11  12
ENDBRANCH   7  11
ENDBRANCH   1   9
BRANCH   4  24
ATOM     24  S   LIG    1        5.663  -1.784  -2.117  0.00  0.00    +0.072 S 
ATOM     25  O   LIG    1        6.598  -0.820  -2.655  0.00  0.00    -0.150 OA
ATOM     26  O   LIG    1        5.472  -3.078  -2.738  0.00  0.00    -0.150 OA
BRANCH  24  27
ATOM     27  N   LIG    1        6.027  -2.092  -0.488  0.00  0.00    -0.213 N 
ATOM     28  H   LIG    1        6.479  -3.008  -0.431  0.00  0.00    +0.174 HD
BRANCH  27  29
ATOM     29  C   LIG    1        6.697  -1.047   0.222  0.00  0.00    +0.083 A 
ATOM     30  C   LIG    1        8.091  -1.049   0.310  0.00  0.00    +0.146 A 
ATOM     31  F   LIG    1        8.790  -2.072  -0.206  0.00  0.00    -0.204 F 
ATOM     32  C   LIG    1        8.769  -0.011   0.940  0.00  0.00    +0.040 A 
ATOM     33  C   LIG    1        8.045   1.050   1.482  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        6.650   1.064   1.392  0.00  0.00    +0.002 A 
ATOM     35  C   LIG    1        5.974   0.018   0.758  0.00  0.00    +0.027 A 
ENDBRANCH  27  29
ENDBRANCH  24  27
ENDBRANCH   4  24
TORSDOF 9