REMARK  Name = BDB029961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.335   0.325   0.817  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1       -0.234   1.162   0.857  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -0.181   1.994   0.263  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1       -1.276  -0.826   1.246  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -4.955   0.481  -0.302  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -3.736   0.039   0.241  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1       -2.593   0.856   0.228  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1       -2.679   2.127  -0.336  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1       -1.603   2.930  -0.369  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1       -3.884   2.577  -0.875  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1       -3.992   4.152  -1.569  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1       -5.017   1.763  -0.861  0.00  0.00    +0.033 A 
BRANCH   5  16
ATOM     13  C   LIG    1       -9.433  -1.563  -0.961  0.00  0.00    +0.150 C 
ATOM     14  N   LIG    1       -8.078  -1.301  -0.552  0.00  0.00    -0.339 N 
ATOM     15  C   LIG    1       -7.332  -0.202  -0.878  0.00  0.00    +0.115 A 
ATOM     16  C   LIG    1       -6.112  -0.400  -0.262  0.00  0.00    +0.089 A 
ATOM     17  N   LIG    1       -6.118  -1.594   0.423  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1       -7.310  -2.111   0.230  0.00  0.00    +0.199 A 
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1        1.109   0.480   1.146  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.944  -0.510   1.401  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        2.206   0.554  -0.159  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        2.150  -0.720  -0.836  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.957   1.800  -0.855  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.750   0.684   0.727  0.00  0.00    +0.192 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.899   0.771  -0.262  0.00  0.00    +0.043 C 
ATOM     26  C   LIG    1        5.383  -0.566  -0.874  0.00  0.00    +0.115 C 
ATOM     27  N   LIG    1        6.439  -0.647   0.187  0.00  0.00    -0.181 NA
ATOM     28  C   LIG    1        6.295   0.824   0.396  0.00  0.00    +0.115 C 
BRANCH  27  29
ATOM     29  S   LIG    1        7.909  -1.456  -0.035  0.00  0.00    +0.029 S 
ATOM     30  O   LIG    1        7.610  -2.824  -0.396  0.00  0.00    -0.158 OA
ATOM     31  O   LIG    1        8.751  -0.619  -0.862  0.00  0.00    -0.158 OA
ATOM     32  C   LIG    1        8.552  -1.441   1.623  0.00  0.00    +0.215 C 
ENDBRANCH  27  29
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 7