REMARK  Name = BDB029950
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.458  -0.095  -0.099  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.257  -0.648  -0.937  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -1.751   0.294   0.200  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -1.979   1.221   0.976  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -2.868  -0.438  -0.452  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -2.660  -1.481  -1.354  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -1.411  -1.860  -1.674  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -3.744  -2.136  -1.933  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -3.489  -3.427  -3.045  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -5.048  -1.754  -1.617  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -5.284  -0.706  -0.716  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -4.184  -0.055  -0.138  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -6.656  -0.330  -0.409  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -7.745  -0.996  -0.927  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -8.800  -0.384  -0.439  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -8.440   0.651   0.372  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -9.346   1.531   1.065  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -7.074   0.703   0.405  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.644   0.892   0.308  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.238   1.642   0.894  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.453   1.594  -1.018  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        0.916   2.929  -1.161  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.413   0.641  -2.106  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.122   1.726  -0.391  0.00  0.00    +0.191 C 
BRANCH  24  31
ATOM     25  C   LIG    1        9.396  -0.490   0.857  0.00  0.00    +0.129 C 
ATOM     26  N   LIG    1        8.016  -0.155   0.608  0.00  0.00    -0.302 N 
ATOM     27  H   LIG    1        7.757   0.808   0.750  0.00  0.00    +0.150 HD
ATOM     28  C   LIG    1        7.033  -1.065   0.906  0.00  0.00    +0.302 C 
ATOM     29  N   LIG    1        5.755  -0.612   0.684  0.00  0.00    -0.285 N 
ATOM     30  C   LIG    1        5.352   0.613   0.014  0.00  0.00    +0.114 C 
ATOM     31  C   LIG    1        3.875   0.405  -0.333  0.00  0.00    +0.030 C 
ATOM     32  C   LIG    1        3.412  -0.560   0.763  0.00  0.00    +0.026 C 
ATOM     33  C   LIG    1        4.616  -1.472   0.943  0.00  0.00    +0.109 C 
ATOM     34  O   LIG    1        7.274  -2.192   1.326  0.00  0.00    -0.253 OA
ENDBRANCH  24  31
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6