REMARK  Name = BDB015712
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.027  -1.443   0.294  0.00  0.00    +0.326 A 
ATOM      2  N   LIG    1        1.185  -0.132   0.046  0.00  0.00    -0.194 NA
ATOM      3  C   LIG    1        0.067   0.615  -0.036  0.00  0.00    +0.081 A 
ATOM      4  C   LIG    1       -1.187   0.074   0.141  0.00  0.00    +0.073 A 
ATOM      5  C   LIG    1       -1.222  -1.282   0.345  0.00  0.00    +0.145 A 
ATOM      6  N   LIG    1       -0.147  -2.065   0.455  0.00  0.00    -0.178 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        0.282   2.062  -0.281  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -0.549   2.746  -1.093  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -0.378   4.098  -1.360  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -1.326   4.753  -2.248  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1        0.671   4.839  -0.821  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1        0.868   6.035  -1.017  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1        1.607   4.086   0.052  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1        1.411   2.784   0.290  0.00  0.00    +0.017 A 
ENDBRANCH   3   7
BRANCH   5  15
ATOM     15  N   LIG    1       -2.416  -2.010   0.587  0.00  0.00    -0.203 N 
ATOM     16  H   LIG    1       -2.117  -2.973   0.764  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1       -3.535  -2.022  -0.681  0.00  0.00    +0.047 S 
ATOM     18  O   LIG    1       -3.689  -0.673  -1.188  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1       -3.166  -3.114  -1.554  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -5.054  -2.455   0.193  0.00  0.00    +0.145 C 
ATOM     21  C   LIG    1       -4.939  -3.800   0.901  0.00  0.00    +0.033 C 
ATOM     22  C   LIG    1       -6.227  -2.462  -0.784  0.00  0.00    +0.033 C 
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   5  15
BRANCH   1  23
ATOM     23  O   LIG    1        2.142  -2.266   0.391  0.00  0.00    -0.419 OA
BRANCH  23  28
ATOM     24  C   LIG    1        5.618   0.280   2.731  0.00  0.00    +0.047 C 
ATOM     25  C   LIG    1        5.109  -0.387   1.489  0.00  0.00    -0.012 A 
ATOM     26  C   LIG    1        3.867  -1.029   1.495  0.00  0.00    +0.170 A 
ATOM     27  F   LIG    1        3.153  -1.068   2.632  0.00  0.00    -0.201 F 
ATOM     28  C   LIG    1        3.355  -1.625   0.341  0.00  0.00    +0.185 A 
ATOM     29  C   LIG    1        4.102  -1.599  -0.836  0.00  0.00    +0.086 A 
ATOM     30 CL   LIG    1        3.530  -2.348  -2.281  0.00  0.00    -0.080 Cl
ATOM     31  C   LIG    1        5.340  -0.952  -0.861  0.00  0.00    +0.024 A 
ATOM     32  C   LIG    1        5.838  -0.341   0.295  0.00  0.00    +0.008 A 
ENDBRANCH  23  28
ENDBRANCH   1  23
TORSDOF 6