REMARK  Name = BDB039861
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.583  -2.299   1.376  0.00  0.00    +0.076 S 
ATOM      2  O   LIG    1       -3.114  -2.981   0.217  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.560  -2.945   2.673  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -3.377  -0.724   1.588  0.00  0.00    +0.130 A 
ATOM      5  C   LIG    1       -4.314  -0.219   0.670  0.00  0.00    +0.054 A 
ATOM      6  C   LIG    1       -4.881   1.035   0.963  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1       -4.520   1.767   2.101  0.00  0.00    +0.014 A 
ATOM      8  C   LIG    1       -3.577   1.263   3.000  0.00  0.00    +0.057 A 
ATOM      9  C   LIG    1       -3.019   0.004   2.742  0.00  0.00    +0.043 A 
BRANCH   8  10
ATOM     10  C   LIG    1       -3.204   2.033   4.244  0.00  0.00    +0.417 C 
ATOM     11  F   LIG    1       -1.915   1.812   4.630  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1       -3.978   1.702   5.312  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -3.320   3.381   4.095  0.00  0.00    -0.166 F 
ENDBRANCH   8  10
BRANCH   5  14
ATOM     14  N   LIG    1       -4.752  -0.915  -0.471  0.00  0.00    -0.337 N 
ATOM     15  H   LIG    1       -4.289  -1.832  -0.575  0.00  0.00    +0.146 HD
BRANCH  14  16
ATOM     16  C   LIG    1       -4.649  -0.173  -1.749  0.00  0.00    +0.173 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -4.850  -1.077  -2.971  0.00  0.00    +0.358 C 
ATOM     18  F   LIG    1       -3.995  -2.130  -2.934  0.00  0.00    -0.208 F 
ATOM     19  F   LIG    1       -6.107  -1.588  -2.989  0.00  0.00    -0.208 F 
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH   5  14
ENDBRANCH   1   4
BRANCH   1  21
ATOM     20  C   LIG    1       -0.572  -1.159  -0.033  0.00  0.00    +0.298 C 
ATOM     21  N   LIG    1       -1.000  -1.909   1.068  0.00  0.00    -0.179 N 
ATOM     22  H   LIG    1       -0.361  -2.257   1.771  0.00  0.00    +0.177 HD
ATOM     23  O   LIG    1       -1.355  -0.623  -0.803  0.00  0.00    -0.265 OA
BRANCH  20  29
ATOM     24  C   LIG    1        5.011   0.337  -1.554  0.00  0.00    +0.033 A 
ATOM     25  C   LIG    1        3.627   0.500  -1.762  0.00  0.00    +0.070 A 
ATOM     26  C   LIG    1        2.738  -0.241  -0.980  0.00  0.00    +0.138 A 
ATOM     27  C   LIG    1        3.123  -1.148  -0.009  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1        1.921  -1.672   0.534  0.00  0.00    +0.063 A 
ATOM     29  C   LIG    1        0.871  -1.056  -0.131  0.00  0.00    +0.192 A 
ATOM     30  C   LIG    1        4.492  -1.343   0.203  0.00  0.00    +0.013 A 
ATOM     31  O   LIG    1        1.382  -0.183  -1.058  0.00  0.00    -0.450 OA
ATOM     32  C   LIG    1        5.404  -0.601  -0.575  0.00  0.00    +0.024 A 
BRANCH  24  34
ATOM     33  C   LIG    1        7.314   1.190  -1.785  0.00  0.00    +0.129 C 
ATOM     34  N   LIG    1        5.959   1.038  -2.316  0.00  0.00    -0.336 N 
ATOM     35  C   LIG    1        5.511   2.102  -3.214  0.00  0.00    +0.129 C 
ENDBRANCH  24  34
ENDBRANCH  20  29
ENDBRANCH   1  21
TORSDOF 8