REMARK  Name = BDB061841
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.639  -2.116   0.363  0.00  0.00    -0.307 N 
ATOM      2  H   LIG    1        2.463  -2.697   0.259  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.530  -2.903   0.566  0.00  0.00    +0.244 C 
ATOM      4  O   LIG    1        0.654  -4.117   0.698  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.812  -2.286   0.625  0.00  0.00    +0.037 A 
ATOM      6  C   LIG    1       -1.052  -1.188   1.461  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1       -2.345  -0.631   1.504  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.913   0.459   2.217  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -4.240   0.541   1.869  0.00  0.00    +0.087 A 
ATOM     10  N   LIG    1       -4.504  -0.454   0.958  0.00  0.00    -0.342 N 
ATOM     11  C   LIG    1       -3.361  -1.199   0.727  0.00  0.00    +0.049 A 
ATOM     12  C   LIG    1       -3.132  -2.321  -0.088  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1       -1.842  -2.859  -0.121  0.00  0.00    +0.015 A 
BRANCH  10  14
ATOM     14  C   LIG    1       -5.821  -0.697   0.379  0.00  0.00    +0.157 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -6.134   0.280  -0.727  0.00  0.00    -0.025 A 
ATOM     16  C   LIG    1       -7.055   1.317  -0.518  0.00  0.00    +0.043 A 
ATOM     17  C   LIG    1       -7.335   2.217  -1.542  0.00  0.00    +0.124 A 
ATOM     18  F   LIG    1       -8.217   3.202  -1.329  0.00  0.00    -0.205 F 
ATOM     19  C   LIG    1       -6.715   2.110  -2.781  0.00  0.00    +0.038 A 
ATOM     20  C   LIG    1       -5.796   1.086  -3.001  0.00  0.00    +0.003 A 
ATOM     21  C   LIG    1       -5.508   0.176  -1.980  0.00  0.00    +0.005 A 
ENDBRANCH  14  15
ENDBRANCH  10  14
ENDBRANCH   3   5
BRANCH   1  22
ATOM     22  C   LIG    1        1.654  -0.876  -0.402  0.00  0.00    +0.141 C 
BRANCH  22  27
ATOM     23  C   LIG    1        5.323   1.388   0.184  0.00  0.00    -0.025 A 
ATOM     24  C   LIG    1        4.664   1.409  -1.053  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1        3.486   0.678  -1.254  0.00  0.00    +0.046 A 
ATOM     26 CL   LIG    1        2.734   0.802  -2.805  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1        2.942  -0.107  -0.225  0.00  0.00    -0.012 A 
ATOM     28  C   LIG    1        3.590  -0.092   1.024  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        4.764   0.638   1.226  0.00  0.00    +0.005 A 
BRANCH  23  30
ATOM     30  C   LIG    1        6.588   2.175   0.403  0.00  0.00    +0.200 C 
BRANCH  30  32
ATOM     31  C   LIG    1        7.981  -0.282   0.143  0.00  0.00    +0.194 C 
ATOM     32  S   LIG    1        7.987   1.408  -0.411  0.00  0.00    -0.030 S 
ATOM     33  O   LIG    1        9.184   2.026   0.132  0.00  0.00    -0.174 OA
ATOM     34  O   LIG    1        7.759   1.409  -1.845  0.00  0.00    -0.174 OA
ENDBRANCH  30  32
ENDBRANCH  23  30
ENDBRANCH  22  27
ENDBRANCH   1  22
TORSDOF 7