REMARK  Name = BDB029992
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.843   1.041  -0.078  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        0.578   1.237  -0.602  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        0.308   0.812  -1.494  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        2.083   1.233   1.114  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        5.262  -0.048  -1.283  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        4.204   0.385  -0.470  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        2.915   0.577  -0.998  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        2.691   0.331  -2.352  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        1.467   0.502  -2.878  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        3.734  -0.097  -3.171  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        3.460  -0.398  -4.844  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        5.011  -0.285  -2.643  0.00  0.00    +0.033 A 
BRANCH   5  16
ATOM     13  C   LIG    1        9.239  -0.446   1.665  0.00  0.00    +0.150 C 
ATOM     14  N   LIG    1        8.351  -0.432   0.531  0.00  0.00    -0.339 N 
ATOM     15  C   LIG    1        7.016  -0.137   0.549  0.00  0.00    +0.115 A 
ATOM     16  C   LIG    1        6.604  -0.255  -0.762  0.00  0.00    +0.089 A 
ATOM     17  N   LIG    1        7.667  -0.615  -1.562  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1        8.700  -0.713  -0.757  0.00  0.00    +0.199 A 
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -0.555   1.358   0.426  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.155   1.446   1.375  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.639   0.033   0.401  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.278  -0.815   1.515  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.663  -0.457  -0.962  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.173   0.875   0.770  0.00  0.00    +0.191 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.341  -0.094   1.002  0.00  0.00    +0.029 C 
ATOM     26  C   LIG    1       -5.528   0.638   1.679  0.00  0.00    +0.059 C 
ATOM     27  N   LIG    1       -6.587  -0.335   1.974  0.00  0.00    -0.310 NA
ATOM     28  H   LIG    1       -6.205  -1.179   2.401  0.00  0.00    +0.122 HD
ATOM     29  C   LIG    1       -7.155  -0.631   0.653  0.00  0.00    +0.054 C 
ATOM     30  C   LIG    1       -7.341   0.769   0.074  0.00  0.00    +0.020 C 
ATOM     31  C   LIG    1       -6.152  -1.479  -0.144  0.00  0.00    +0.019 C 
ATOM     32  C   LIG    1       -6.269   1.616   0.763  0.00  0.00    +0.020 C 
ATOM     33  C   LIG    1       -4.788  -0.793  -0.299  0.00  0.00    +0.008 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 6