REMARK  Name = BDB029827
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.528   0.649  -0.511  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.047  -0.149  -0.217  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        1.869   0.716  -0.179  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        2.487   1.780  -0.214  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.553  -0.539   0.230  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        1.878  -1.749   0.381  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        0.555  -1.817   0.163  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        2.570  -2.896   0.768  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        1.739  -4.393   0.956  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        3.942  -2.842   1.008  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        4.643  -1.635   0.868  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        3.936  -0.488   0.478  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.074  -1.611   1.130  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        6.791  -2.739   1.464  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        8.031  -2.338   1.626  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        8.148  -0.997   1.411  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        9.368  -0.237   1.509  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        6.909  -0.513   1.093  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.208   1.999  -0.566  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.474   2.773  -0.489  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.391   2.177   0.648  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -0.864   3.140   1.590  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.785   0.852   1.077  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.739   2.946  -0.238  0.00  0.00    +0.191 C 
BRANCH  24  27
ATOM     25  N   LIG    1       -4.186   0.421  -1.021  0.00  0.00    -0.181 NA
ATOM     26  C   LIG    1       -3.080   0.948  -1.847  0.00  0.00    +0.114 C 
ATOM     27  C   LIG    1       -2.991   2.468  -1.680  0.00  0.00    +0.027 C 
ATOM     28  C   LIG    1       -4.282   3.120  -2.222  0.00  0.00    +0.008 C 
ATOM     29  C   LIG    1       -5.471   2.155  -2.273  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -5.474   1.157  -1.120  0.00  0.00    +0.109 C 
BRANCH  25  31
ATOM     31  S   LIG    1       -4.261  -1.279  -0.924  0.00  0.00    +0.032 S 
ATOM     32  O   LIG    1       -5.269  -1.722  -1.863  0.00  0.00    -0.158 OA
ATOM     33  O   LIG    1       -2.909  -1.793  -0.985  0.00  0.00    -0.158 OA
BRANCH  31  35
ATOM     34  C   LIG    1       -4.995  -2.964   1.099  0.00  0.00    +0.029 C 
ATOM     35  C   LIG    1       -4.869  -1.496   0.745  0.00  0.00    +0.182 C 
ENDBRANCH  31  35
ENDBRANCH  25  31
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8