REMARK  Name = BDB039869
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.237  -0.107   1.072  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.442  -0.173   1.702  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.048  -0.251  -0.304  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.948  -0.128  -1.122  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.332  -0.513  -0.642  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.270  -0.571   0.358  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.472  -0.824  -0.231  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.322  -0.930  -1.604  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.462  -1.195  -2.370  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.699  -1.335  -1.709  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.855  -1.212  -0.311  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.689  -0.962   0.441  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.943  -0.728  -1.863  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.105  -1.377   0.303  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.254  -1.065   1.724  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.315  -1.228  -0.505  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.709   0.074   1.808  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.525  -1.044   1.395  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.409   0.308   3.206  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.590   1.742   0.619  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.308   1.606   1.156  0.00  0.00    +0.153 A 
ATOM     22  C   LIG    1       -2.442   2.708   1.191  0.00  0.00    +0.070 A 
ATOM     23  C   LIG    1       -2.867   3.928   0.681  0.00  0.00    +0.125 A 
ATOM     24  F   LIG    1       -2.036   4.977   0.710  0.00  0.00    -0.205 F 
ATOM     25  C   LIG    1       -4.141   4.078   0.150  0.00  0.00    +0.042 A 
ATOM     26  C   LIG    1       -5.009   2.987   0.131  0.00  0.00    +0.050 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -5.501   0.726   0.654  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -6.574  -1.073  -0.495  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.682   0.146  -0.644  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6