REMARK  Name = BDB061840
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.299   1.134   0.429  0.00  0.00    -0.307 N 
ATOM      2  H   LIG    1        1.251   0.263   0.940  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.121   1.811   0.190  0.00  0.00    +0.244 C 
ATOM      4  O   LIG    1        0.076   3.003  -0.090  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.134   1.020   0.330  0.00  0.00    +0.037 A 
ATOM      6  C   LIG    1       -1.156  -0.367   0.115  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1       -2.368  -1.072   0.263  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.724  -2.441   0.127  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -4.067  -2.554   0.400  0.00  0.00    +0.087 A 
ATOM     10  N   LIG    1       -4.551  -1.298   0.677  0.00  0.00    -0.342 N 
ATOM     11  C   LIG    1       -3.527  -0.371   0.611  0.00  0.00    +0.049 A 
ATOM     12  C   LIG    1       -3.522   1.018   0.813  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1       -2.310   1.699   0.662  0.00  0.00    +0.015 A 
BRANCH  10  14
ATOM     14  C   LIG    1       -5.937  -1.016   1.042  0.00  0.00    +0.157 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -6.705  -0.325  -0.060  0.00  0.00    -0.025 A 
ATOM     16  C   LIG    1       -7.410   0.856   0.212  0.00  0.00    +0.043 A 
ATOM     17  C   LIG    1       -8.137   1.484  -0.795  0.00  0.00    +0.124 A 
ATOM     18  F   LIG    1       -8.801   2.614  -0.519  0.00  0.00    -0.205 F 
ATOM     19  C   LIG    1       -8.189   0.957  -2.079  0.00  0.00    +0.038 A 
ATOM     20  C   LIG    1       -7.504  -0.223  -2.361  0.00  0.00    +0.003 A 
ATOM     21  C   LIG    1       -6.771  -0.863  -1.357  0.00  0.00    +0.005 A 
ENDBRANCH  14  15
ENDBRANCH  10  14
ENDBRANCH   3   5
BRANCH   1  22
ATOM     22  C   LIG    1        2.551   1.855   0.474  0.00  0.00    +0.142 C 
BRANCH  22  27
ATOM     23  C   LIG    1        5.916  -0.860   0.240  0.00  0.00    -0.024 A 
ATOM     24  C   LIG    1        5.638  -0.165   1.425  0.00  0.00    +0.044 A 
ATOM     25  C   LIG    1        4.553   0.708   1.490  0.00  0.00    +0.128 A 
ATOM     26  F   LIG    1        4.320   1.353   2.642  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1        3.718   0.914   0.393  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1        3.988   0.211  -0.789  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1        5.072  -0.669  -0.864  0.00  0.00    +0.006 A 
BRANCH  23  30
ATOM     30  C   LIG    1        7.086  -1.806   0.168  0.00  0.00    +0.200 C 
BRANCH  30  32
ATOM     31  C   LIG    1        8.700   0.497  -0.220  0.00  0.00    +0.194 C 
ATOM     32  S   LIG    1        8.408  -1.144  -0.843  0.00  0.00    -0.030 S 
ATOM     33  O   LIG    1        7.943  -1.026  -2.213  0.00  0.00    -0.174 OA
ATOM     34  O   LIG    1        9.597  -1.925  -0.548  0.00  0.00    -0.174 OA
ENDBRANCH  30  32
ENDBRANCH  23  30
ENDBRANCH  22  27
ENDBRANCH   1  22
TORSDOF 7