REMARK  Name = BDB039835
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.790   1.366   0.275  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -2.546   1.877   0.723  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.551   1.857   0.731  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.584   2.760   1.557  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.660   1.339   0.132  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.838   1.569   0.799  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.843   1.018   0.068  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.338   0.444  -1.084  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.238  -0.162  -1.967  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.607  -0.166  -1.632  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.121   0.404  -0.446  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.196   1.028   0.415  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.937   0.664  -1.046  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.498   0.386  -0.167  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.307  -0.681  -0.757  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.967   0.886   1.124  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.102  -0.264   0.090  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1       -1.262  -1.029   0.980  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.101  -0.520  -1.335  0.00  0.00    -0.150 OA
BRANCH  17  22
ATOM     20  C   LIG    1       -6.074  -1.028   0.140  0.00  0.00    +0.122 A 
ATOM     21  C   LIG    1       -4.746  -0.861  -0.257  0.00  0.00    +0.076 A 
ATOM     22  C   LIG    1       -3.773  -0.425   0.656  0.00  0.00    +0.130 A 
ATOM     23  C   LIG    1       -4.130  -0.158   1.978  0.00  0.00    +0.068 A 
ATOM     24 CL   LIG    1       -3.032   0.419   3.175  0.00  0.00    -0.082 Cl
ATOM     25  C   LIG    1       -5.462  -0.326   2.373  0.00  0.00    +0.025 A 
ATOM     26  C   LIG    1       -6.430  -0.760   1.460  0.00  0.00    +0.047 A 
BRANCH  20  28
ATOM     27  C   LIG    1       -8.274  -1.680  -0.492  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1       -6.915  -1.454  -0.848  0.00  0.00    -0.495 OA
ENDBRANCH  20  28
ENDBRANCH  17  22
ENDBRANCH   1  17
TORSDOF 5