REMARK  Name = BDB039867
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.486  -1.722   0.765  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.942  -2.459   1.194  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.904  -0.645   0.088  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.558   0.318  -0.285  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.530  -0.777  -0.073  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.222   0.321  -0.517  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.537  -0.019  -0.591  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.713  -1.335  -0.203  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.011  -1.856  -0.216  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.067  -1.016  -0.625  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.885   0.323  -1.035  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.570   0.828  -0.998  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.421  -1.820   0.128  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.973   1.123  -1.418  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.720   2.452  -1.973  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.192   0.467  -1.892  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.125  -1.923   0.954  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.251  -3.044   1.864  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.694  -1.972  -0.372  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.694   0.324   1.431  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -3.632  -0.481   1.851  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -2.926  -0.159   3.024  0.00  0.00    +0.035 A 
ATOM     23  C   LIG    1       -3.280   0.970   3.763  0.00  0.00    +0.040 A 
ATOM     24  C   LIG    1       -4.342   1.759   3.338  0.00  0.00    +0.127 A 
ATOM     25  F   LIG    1       -4.692   2.833   4.058  0.00  0.00    -0.205 F 
ATOM     26  C   LIG    1       -5.058   1.442   2.190  0.00  0.00    +0.086 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -5.470  -0.007   0.357  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -5.980   0.322  -1.954  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.203   0.850  -0.762  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6