REMARK  Name = BDB015791
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.205  -0.436  -0.905  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        0.172   0.826  -0.475  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -0.939   1.177   0.187  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.967   0.363   0.460  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.858  -0.916   0.048  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1       -0.772  -1.369  -0.670  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -3.000  -1.798   0.386  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -2.778  -3.043   0.852  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -3.814  -3.904   1.186  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -3.481  -5.231   1.682  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -5.154  -3.538   1.077  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -6.109  -4.260   1.347  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -5.404  -2.155   0.597  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -4.381  -1.352   0.282  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1        1.405  -0.780  -1.567  0.00  0.00    -0.203 N 
ATOM     16  H   LIG    1        1.321  -1.455  -2.325  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        2.674  -1.220  -0.558  0.00  0.00    +0.047 S 
ATOM     18  O   LIG    1        3.623  -1.887  -1.427  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        2.122  -1.917   0.585  0.00  0.00    -0.155 OA
BRANCH  17  21
ATOM     20  C   LIG    1        3.717   1.254  -1.224  0.00  0.00    +0.033 C 
ATOM     21  C   LIG    1        3.380   0.362  -0.035  0.00  0.00    +0.145 C 
ATOM     22  C   LIG    1        4.619   0.111   0.821  0.00  0.00    +0.033 C 
ENDBRANCH  17  21
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   3  23
ATOM     23  O   LIG    1       -1.079   2.477   0.659  0.00  0.00    -0.418 OA
BRANCH  23  24
ATOM     24  C   LIG    1       -0.060   3.333   0.338  0.00  0.00    +0.202 A 
ATOM     25  C   LIG    1       -0.103   4.066  -0.843  0.00  0.00    +0.168 A 
ATOM     26  F   LIG    1       -1.133   3.924  -1.689  0.00  0.00    -0.202 F 
ATOM     27  C   LIG    1        0.922   4.953  -1.166  0.00  0.00    +0.042 A 
ATOM     28  C   LIG    1        1.999   5.117  -0.293  0.00  0.00    +0.006 A 
ATOM     29  C   LIG    1        2.041   4.394   0.901  0.00  0.00    +0.042 A 
ATOM     30  C   LIG    1        1.009   3.510   1.211  0.00  0.00    +0.168 A 
ATOM     31  F   LIG    1        1.066   2.819   2.358  0.00  0.00    -0.202 F 
ENDBRANCH  23  24
ENDBRANCH   3  23
TORSDOF 6