REMARK  Name = BDB040845
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        4.904  -0.610   0.614  0.00  0.00    -0.282 N 
ATOM      2  C   LIG    1        4.634  -1.947   0.854  0.00  0.00    +0.248 C 
ATOM      3  O   LIG    1        4.822  -2.590   1.867  0.00  0.00    -0.270 OA
ATOM      4  C   LIG    1        4.026  -2.483  -0.367  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1        3.864  -1.433  -1.273  0.00  0.00    -0.004 A 
ATOM      6  C   LIG    1        3.279  -1.660  -2.510  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1        2.890  -2.972  -2.814  0.00  0.00    +0.053 A 
ATOM      8  C   LIG    1        3.068  -4.007  -1.883  0.00  0.00    +0.125 A 
ATOM      9  F   LIG    1        2.676  -5.246  -2.206  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1        3.636  -3.778  -0.637  0.00  0.00    +0.051 A 
ATOM     11  C   LIG    1        4.365  -0.165  -0.664  0.00  0.00    +0.145 C 
ENDROOT
BRANCH   1  18
ATOM     12  O   LIG    1        5.752   1.875   5.458  0.00  0.00    -0.275 OA
ATOM     13  C   LIG    1        5.629   1.357   4.352  0.00  0.00    +0.219 C 
ATOM     14  N   LIG    1        4.388   1.160   3.800  0.00  0.00    -0.255 N 
ATOM     15  H   LIG    1        3.601   1.432   4.372  0.00  0.00    +0.158 HD
ATOM     16  C   LIG    1        4.087   0.716   2.533  0.00  0.00    +0.240 C 
ATOM     17  O   LIG    1        2.923   0.722   2.132  0.00  0.00    -0.273 OA
ATOM     18  C   LIG    1        5.287   0.349   1.645  0.00  0.00    +0.163 C 
ATOM     19  C   LIG    1        6.468  -0.105   2.502  0.00  0.00    +0.041 C 
ATOM     20  C   LIG    1        6.819   0.991   3.497  0.00  0.00    +0.098 C 
ENDBRANCH   1  18
BRANCH   6  21
ATOM     21  S   LIG    1        3.048  -0.339  -3.676  0.00  0.00    -0.125 S 
BRANCH  21  22
ATOM     22  C   LIG    1        1.220  -0.246  -3.706  0.00  0.00    +0.074 C 
BRANCH  22  23
ATOM     23  C   LIG    1        0.669   0.337  -2.404  0.00  0.00    +0.011 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -0.844   0.582  -2.446  0.00  0.00    +0.001 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -1.662  -0.709  -2.539  0.00  0.00    +0.000 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -3.175  -0.468  -2.545  0.00  0.00    +0.009 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -3.716   0.041  -1.206  0.00  0.00    +0.096 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -5.233   0.181  -1.213  0.00  0.00    +0.216 C 
ATOM     29  N   LIG    1       -5.809   0.750  -0.081  0.00  0.00    -0.301 N 
ATOM     30  C   LIG    1       -5.057   1.169   1.104  0.00  0.00    +0.108 C 
ATOM     31  C   LIG    1       -5.935   1.244   2.348  0.00  0.00    +0.019 C 
ATOM     32  C   LIG    1       -7.128   2.178   2.156  0.00  0.00    +0.003 C 
ATOM     33  C   LIG    1       -7.621   2.230   0.710  0.00  0.00    +0.019 C 
ATOM     34  C   LIG    1       -7.255   0.973  -0.070  0.00  0.00    +0.108 C 
ATOM     35  O   LIG    1       -5.906  -0.190  -2.174  0.00  0.00    -0.276 OA
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   6  21
TORSDOF 9