REMARK  Name = BDB029820
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.985   1.226   1.000  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        1.271   2.205   1.087  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        1.877   0.259   0.570  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        1.483  -0.817   0.123  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        3.330   0.566   0.655  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        3.813   1.795   1.099  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        2.962   2.767   1.466  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        5.186   2.030   1.161  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        5.785   3.548   1.714  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        6.094   1.040   0.779  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        5.633  -0.202   0.328  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        4.247  -0.427   0.272  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.544  -1.262  -0.079  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        6.111  -2.518  -0.441  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        7.195  -3.195  -0.746  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        8.312  -2.429  -0.595  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        9.663  -2.861  -0.848  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        7.919  -1.191  -0.169  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.475   1.011   0.578  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.571   0.074   0.151  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.051   2.192  -0.511  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.037   1.599  -1.828  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -0.328   3.414  -0.225  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.740   2.385   0.042  0.00  0.00    +0.191 C 
BRANCH  24  27
ATOM     25  N   LIG    1       -5.755   0.189   0.128  0.00  0.00    -0.181 NA
ATOM     26  C   LIG    1       -4.916   1.283   0.676  0.00  0.00    +0.114 C 
ATOM     27  C   LIG    1       -3.570   1.111  -0.027  0.00  0.00    +0.029 C 
ATOM     28  C   LIG    1       -4.015   0.713  -1.430  0.00  0.00    +0.023 C 
ATOM     29  C   LIG    1       -5.179  -0.237  -1.175  0.00  0.00    +0.109 C 
BRANCH  25  30
ATOM     30  S   LIG    1       -7.423   0.463   0.202  0.00  0.00    +0.032 S 
ATOM     31  O   LIG    1       -7.734   0.885   1.551  0.00  0.00    -0.158 OA
ATOM     32  O   LIG    1       -7.771   1.295  -0.931  0.00  0.00    -0.158 OA
BRANCH  30  34
ATOM     33  C   LIG    1       -7.639  -2.175   0.983  0.00  0.00    +0.029 C 
ATOM     34  C   LIG    1       -8.103  -1.173  -0.055  0.00  0.00    +0.182 C 
ENDBRANCH  30  34
ENDBRANCH  25  30
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8