REMARK  Name = BDB023117
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.528  -1.001  -1.324  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.137  -1.936  -1.327  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.656   0.099  -1.328  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.968   1.213  -1.714  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.666  -0.240  -0.829  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.662   0.694  -0.974  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.800   0.176  -0.442  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.559  -1.093   0.058  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.631  -1.774   0.645  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.890  -1.168   0.712  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.105   0.123   0.207  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.464  -3.007   1.142  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.039   0.814  -0.395  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.186  -1.356  -0.191  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.388   0.712   0.274  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.701   2.114   0.251  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.096   1.722   0.750  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.430   0.425   1.220  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.087  -1.008  -1.890  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -3.232  -2.332  -2.467  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.410   0.162  -2.671  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.069   0.131   0.433  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -4.051  -0.986  -0.401  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -4.824  -2.114  -0.079  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1       -5.585  -2.143   1.097  0.00  0.00    -0.048 A 
ATOM     26  C   LIG    1       -6.438  -3.335   1.421  0.00  0.00    +0.044 C 
ATOM     27  C   LIG    1       -5.581  -1.025   1.937  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1       -4.818   0.099   1.613  0.00  0.00    +0.048 A 
BRANCH  22  29
ATOM     29  O   LIG    1       -3.303   1.228   0.156  0.00  0.00    -0.490 OA
BRANCH  29  31
ATOM     30  C   LIG    1       -3.233   3.450  -0.748  0.00  0.00    +0.048 C 
ATOM     31  C   LIG    1       -4.117   2.367  -0.157  0.00  0.00    +0.226 C 
ENDBRANCH  29  31
ENDBRANCH  22  29
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6