REMARK  Name = BDB033776
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.667  -0.461   0.280  0.00  0.00    +0.223 A 
ATOM      2  N   LIG    1       -0.419  -0.101   0.980  0.00  0.00    -0.179 NA
ATOM      3  C   LIG    1       -1.049  -1.064   1.683  0.00  0.00    +0.232 A 
ATOM      4  C   LIG    1       -0.632  -2.367   1.744  0.00  0.00    +0.134 A 
ATOM      5  C   LIG    1        0.489  -2.638   1.002  0.00  0.00    +0.132 A 
ATOM      6  N   LIG    1        1.145  -1.712   0.274  0.00  0.00    -0.222 NA
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -1.325  -3.397   2.551  0.00  0.00    +0.424 C 
ATOM      8  F   LIG    1       -1.244  -3.161   3.890  0.00  0.00    -0.166 F 
ATOM      9  F   LIG    1       -2.649  -3.521   2.266  0.00  0.00    -0.166 F 
ATOM     10  F   LIG    1       -0.800  -4.645   2.377  0.00  0.00    -0.166 F 
ENDBRANCH   4   7
BRANCH   1  11
ATOM     11  N   LIG    1        1.282   0.568  -0.426  0.00  0.00    -0.284 N 
ATOM     12  H   LIG    1        0.764   1.422  -0.280  0.00  0.00    +0.155 HD
BRANCH  11  16
ATOM     13  C   LIG    1        4.521   0.878  -3.105  0.00  0.00    +0.105 A 
ATOM     14  C   LIG    1        4.122  -0.385  -2.671  0.00  0.00    +0.030 A 
ATOM     15  C   LIG    1        3.046  -0.503  -1.783  0.00  0.00    +0.025 A 
ATOM     16  C   LIG    1        2.346   0.623  -1.333  0.00  0.00    +0.034 A 
ATOM     17  C   LIG    1        2.768   1.884  -1.792  0.00  0.00    +0.025 A 
ATOM     18  C   LIG    1        3.842   2.018  -2.676  0.00  0.00    +0.030 A 
BRANCH  13  19
ATOM     19  S   LIG    1        5.881   1.040  -4.228  0.00  0.00    +0.056 S 
ATOM     20  O   LIG    1        5.729   2.275  -4.958  0.00  0.00    -0.153 OA
ATOM     21  O   LIG    1        6.093  -0.231  -4.882  0.00  0.00    -0.153 OA
BRANCH  19  22
ATOM     22  N   LIG    1        7.174   1.224  -3.163  0.00  0.00    -0.204 NA
ATOM     23  H   LIG    1        6.881   1.350  -2.195  0.00  0.00    +0.144 HD
ATOM     24  H   LIG    1        7.802   0.425  -3.269  0.00  0.00    +0.144 HD
ENDBRANCH  19  22
ENDBRANCH  13  19
ENDBRANCH  11  16
ENDBRANCH   1  11
BRANCH   3  25
ATOM     25  O   LIG    1       -2.152  -0.719   2.433  0.00  0.00    -0.468 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -2.824   0.481   2.008  0.00  0.00    +0.229 C 
ATOM     27  C   LIG    1       -3.557   0.262   0.662  0.00  0.00    +0.159 C 
ATOM     28  C   LIG    1       -4.727   1.229   0.532  0.00  0.00    +0.063 C 
ATOM     29  C   LIG    1       -5.717   1.046   1.683  0.00  0.00    +0.162 C 
ATOM     30  O   LIG    1       -5.136   0.380   2.809  0.00  0.00    -0.376 OA
ATOM     31  C   LIG    1       -3.827   0.873   3.110  0.00  0.00    +0.207 C 
BRANCH  27  32
ATOM     32  O   LIG    1       -4.056  -1.077   0.538  0.00  0.00    -0.388 OA
ATOM     33  H   LIG    1       -4.474  -1.305   1.392  0.00  0.00    +0.210 HD
ENDBRANCH  27  32
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8