REMARK  Name = BDB001222
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.379   2.307  -1.192  0.00  0.00    +0.253 C 
ATOM      2  N   LIG    1        0.764   2.923  -0.119  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        1.005   2.605   0.808  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.927   2.401  -2.331  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        3.669   2.820   1.085  0.00  0.00    +0.067 C 
ATOM      6  C   LIG    1        3.528   1.701   0.114  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1        2.554   1.527  -0.856  0.00  0.00    +0.097 A 
ATOM      8  S   LIG    1        2.916   0.127  -1.779  0.00  0.00    -0.062 S 
ATOM      9  C   LIG    1        4.296  -0.187  -0.802  0.00  0.00    +0.109 A 
ATOM     10  N   LIG    1        4.495   0.707   0.148  0.00  0.00    -0.243 NA
BRANCH   9  11
ATOM     11  C   LIG    1        5.171  -1.360  -1.020  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1        4.994  -2.279  -2.071  0.00  0.00    +0.013 A 
ATOM     13  C   LIG    1        5.856  -3.371  -2.225  0.00  0.00    +0.039 A 
ATOM     14  C   LIG    1        6.902  -3.554  -1.331  0.00  0.00    +0.123 A 
ATOM     15  F   LIG    1        7.725  -4.599  -1.482  0.00  0.00    -0.205 F 
ATOM     16  C   LIG    1        7.106  -2.665  -0.286  0.00  0.00    +0.039 A 
ATOM     17  C   LIG    1        6.244  -1.575  -0.133  0.00  0.00    +0.013 A 
ENDBRANCH   9  11
ENDBRANCH   1   7
BRANCH   2  18
ATOM     18  C   LIG    1       -0.509   3.591  -0.261  0.00  0.00    +0.139 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -1.638   2.673   0.130  0.00  0.00    -0.030 A 
ATOM     20  C   LIG    1       -2.166   2.693   1.423  0.00  0.00    +0.009 A 
ATOM     21  C   LIG    1       -3.193   1.814   1.776  0.00  0.00    +0.046 A 
ATOM     22  C   LIG    1       -3.707   0.892   0.857  0.00  0.00    +0.122 A 
ATOM     23  C   LIG    1       -3.182   0.872  -0.429  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1       -2.153   1.751  -0.790  0.00  0.00    +0.009 A 
BRANCH  22  25
ATOM     25  O   LIG    1       -4.703   0.117   1.362  0.00  0.00    -0.475 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -5.252  -1.039   0.712  0.00  0.00    +0.200 C 
ATOM     27  C   LIG    1       -4.216  -2.104   0.333  0.00  0.00    +0.067 C 
ATOM     28  C   LIG    1       -6.168  -0.649  -0.454  0.00  0.00    +0.067 C 
BRANCH  26  29
ATOM     29  C   LIG    1       -6.138  -1.677   1.800  0.00  0.00    +0.348 C 
ATOM     30  O   LIG    1       -7.303  -2.030   1.687  0.00  0.00    -0.247 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -5.503  -1.876   2.978  0.00  0.00    -0.478 OA
ATOM     32  H   LIG    1       -6.193  -2.259   3.557  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  26  29
ENDBRANCH  25  26
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH   2  18
TORSDOF 8