REMARK  Name = BDB015692
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.835   1.321  -0.800  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        0.630   0.606  -1.907  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -0.595   0.081  -2.023  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.606   0.261  -1.158  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.352   1.005  -0.064  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1       -0.123   1.589   0.146  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.491   1.173   0.875  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -2.278   1.235   2.205  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -3.314   1.374   3.117  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -2.985   1.459   4.532  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -4.650   1.439   2.728  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -5.605   1.563   3.489  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -4.896   1.346   1.267  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -3.872   1.219   0.414  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1        2.140   1.847  -0.761  0.00  0.00    -0.203 N 
ATOM     16  H   LIG    1        2.624   1.759  -1.652  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.116   1.633   0.578  0.00  0.00    +0.047 S 
ATOM     18  O   LIG    1        4.166   2.618   0.416  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        2.306   1.614   1.777  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.871  -0.008   0.349  0.00  0.00    +0.148 C 
ATOM     21  C   LIG    1        2.817  -1.108   0.227  0.00  0.00    +0.033 C 
BRANCH  20  22
ATOM     22  C   LIG    1        4.814  -0.349   1.524  0.00  0.00    +0.027 C 
BRANCH  22  24
ATOM     23  C   LIG    1        7.080  -0.072   2.594  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        6.117   0.454   1.539  0.00  0.00    -0.001 C 
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   3  25
ATOM     25  O   LIG    1       -0.810  -0.656  -3.181  0.00  0.00    -0.420 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -1.827  -1.580  -3.122  0.00  0.00    +0.170 A 
ATOM     27  C   LIG    1       -1.747  -2.673  -2.253  0.00  0.00    +0.166 A 
ATOM     28  F   LIG    1       -0.681  -2.826  -1.452  0.00  0.00    -0.202 F 
ATOM     29  C   LIG    1       -2.763  -3.620  -2.208  0.00  0.00    +0.042 A 
ATOM     30  C   LIG    1       -3.866  -3.485  -3.050  0.00  0.00    +0.003 A 
ATOM     31  C   LIG    1       -3.942  -2.407  -3.939  0.00  0.00    +0.007 A 
ATOM     32  C   LIG    1       -2.917  -1.449  -3.995  0.00  0.00    -0.005 A 
ATOM     33  C   LIG    1       -3.014  -0.290  -4.944  0.00  0.00    +0.047 C 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8