REMARK  Name = BDB029953
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.160   1.020   3.458  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        0.035   0.226   4.090  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -0.455   1.096   2.222  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -0.119   1.930   1.383  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.542   0.126   1.926  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -1.848  -0.938   2.772  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -1.153  -1.120   3.908  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -2.871  -1.825   2.443  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -3.252  -3.140   3.488  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -3.598  -1.654   1.265  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -3.309  -0.591   0.397  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -2.274   0.293   0.738  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -4.088  -0.438  -0.822  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -5.063  -1.335  -1.199  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -5.550  -0.878  -2.330  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -4.932   0.280  -2.700  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -5.223   1.047  -3.884  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -3.994   0.578  -1.751  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        1.442   1.817   3.631  0.00  0.00    -0.108 NA
ATOM     20  H   LIG    1        1.503   2.612   2.982  0.00  0.00    +0.172 HD
BRANCH  19  21
ATOM     21  S   LIG    1        2.886   0.905   3.562  0.00  0.00    +0.076 S 
ATOM     22  O   LIG    1        3.998   1.827   3.582  0.00  0.00    -0.152 OA
ATOM     23  O   LIG    1        2.756  -0.205   4.481  0.00  0.00    -0.152 OA
BRANCH  21  27
ATOM     24  N   LIG    1        2.980  -0.216  -0.133  0.00  0.00    -0.267 N 
ATOM     25  N   LIG    1        2.986  -1.443   0.431  0.00  0.00    -0.178 NA
ATOM     26  C   LIG    1        3.014  -1.191   1.744  0.00  0.00    +0.163 A 
ATOM     27  C   LIG    1        2.959   0.183   2.014  0.00  0.00    +0.144 A 
ATOM     28  C   LIG    1        2.926   0.797   0.781  0.00  0.00    +0.137 A 
BRANCH  24  29
ATOM     29  C   LIG    1        2.909  -0.091  -1.577  0.00  0.00    +0.171 C 
BRANCH  29  30
ATOM     30  C   LIG    1        4.083   0.674  -2.183  0.00  0.00    +0.182 C 
BRANCH  30  32
ATOM     31  C   LIG    1        5.572  -1.156  -2.564  0.00  0.00    +0.194 C 
ATOM     32  O   LIG    1        5.365   0.100  -1.933  0.00  0.00    -0.381 OA
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  24  29
ENDBRANCH  21  27
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8