REMARK  Name = BDB023305
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.306   0.737  -2.114  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.067   0.294  -1.276  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.607   1.147  -3.091  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.287   1.530  -4.206  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.974   1.057  -2.625  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.227   0.573  -1.364  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.577   0.591  -1.188  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        4.204   1.081  -2.324  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        5.601   1.169  -2.306  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        6.311   0.766  -1.171  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.653   0.262  -0.039  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        6.268   1.640  -3.368  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.249   0.179  -0.038  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        3.168   1.377  -3.245  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.389  -0.128   1.102  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        5.991  -1.063   2.117  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.458  -1.079   2.558  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.760  -0.556   1.150  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.894   0.418  -2.460  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.553   1.675  -2.744  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.964  -0.709  -3.365  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -1.854  -1.143  -0.182  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -2.529  -0.160  -0.904  0.00  0.00    +0.151 A 
ATOM     24  C   LIG    1       -3.729   0.380  -0.419  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -4.261  -0.051   0.804  0.00  0.00    -0.020 A 
ATOM     26  C   LIG    1       -3.565  -1.034   1.524  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -2.365  -1.569   1.043  0.00  0.00    +0.048 A 
BRANCH  25  28
ATOM     28  C   LIG    1       -5.537   0.502   1.307  0.00  0.00    -0.040 C 
ATOM     29  C   LIG    1       -6.653   0.758   0.321  0.00  0.00    +0.063 C 
ATOM     30  C   LIG    1       -7.995   0.899   1.039  0.00  0.00    +0.165 C 
ATOM     31  O   LIG    1       -7.878   1.844   2.102  0.00  0.00    -0.375 OA
ATOM     32  C   LIG    1       -7.009   1.378   3.136  0.00  0.00    +0.187 C 
ATOM     33  C   LIG    1       -5.729   0.796   2.607  0.00  0.00    +0.005 C 
ENDBRANCH  25  28
BRANCH  22  35
ATOM     34  C   LIG    1       -0.761  -2.988  -1.033  0.00  0.00    +0.277 C 
ATOM     35  O   LIG    1       -0.648  -1.623  -0.616  0.00  0.00    -0.493 OA
ENDBRANCH  22  35
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6