REMARK  Name = BDB062248
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.598   0.137  -0.128  0.00  0.00    +0.045 A 
ATOM      2  C   LIG    1        1.985  -0.112  -1.343  0.00  0.00    +0.055 A 
ATOM      3  C   LIG    1        2.640  -0.571  -2.597  0.00  0.00    +0.067 C 
ATOM      4  N   LIG    1        0.615   0.099  -1.354  0.00  0.00    -0.230 NA
ATOM      5  C   LIG    1        0.199   0.505  -0.177  0.00  0.00    +0.159 A 
ATOM      6  S   LIG    1        1.432   0.663   1.011  0.00  0.00    -0.052 S 
ENDROOT
BRANCH   1   9
ATOM      7  C   LIG    1        3.759  -2.428   0.861  0.00  0.00    +0.066 C 
ATOM      8  C   LIG    1        4.569  -1.171   0.714  0.00  0.00    +0.046 A 
ATOM      9  C   LIG    1        4.000   0.027   0.259  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        4.831   1.149   0.156  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        6.175   1.053   0.504  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1        6.649  -0.169   0.943  0.00  0.00    +0.111 A 
ATOM     13  N   LIG    1        5.882  -1.275   1.053  0.00  0.00    -0.260 NA
ENDBRANCH   1   9
BRANCH   5  14
ATOM     14  N   LIG    1       -1.083   0.793   0.136  0.00  0.00    -0.319 N 
ATOM     15  H   LIG    1       -1.221   1.368   0.961  0.00  0.00    +0.148 HD
BRANCH  14  16
ATOM     16  C   LIG    1       -2.005   1.073  -0.949  0.00  0.00    +0.142 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -3.403   1.161  -0.406  0.00  0.00    +0.012 A 
ATOM     18  C   LIG    1       -4.102   0.039   0.028  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1       -3.716  -1.393   0.005  0.00  0.00    +0.080 C 
ATOM     20  C   LIG    1       -4.823  -1.960   0.893  0.00  0.00    +0.234 C 
ATOM     21  O   LIG    1       -5.952  -1.055   0.880  0.00  0.00    -0.491 OA
ATOM     22  C   LIG    1       -5.399   0.145   0.515  0.00  0.00    +0.124 A 
ATOM     23  C   LIG    1       -6.058   1.355   0.597  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1       -5.371   2.496   0.183  0.00  0.00    +0.042 A 
ATOM     25  C   LIG    1       -4.062   2.393  -0.307  0.00  0.00    +0.129 A 
ATOM     26  F   LIG    1       -3.437   3.515  -0.693  0.00  0.00    -0.205 F 
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH   5  14
TORSDOF 4