REMARK  Name = BDB039883
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.301  -2.108   0.801  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.675  -2.710   1.318  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.850  -1.050   0.007  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.606  -0.228  -0.488  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.594  -1.014  -0.130  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.148   0.086  -0.734  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.495  -0.085  -0.761  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.837  -1.292  -0.173  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        4.193  -1.643  -0.107  0.00  0.00    +0.033 A 
ATOM     10  C   LIG    1        5.145  -0.752  -0.637  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        4.778   0.480  -1.238  0.00  0.00    +0.051 A 
ATOM     12 CL   LIG    1        6.805  -1.252  -0.550  0.00  0.00    -0.082 Cl
ATOM     13  C   LIG    1        3.412   0.818  -1.297  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1        1.610  -1.888   0.227  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.770   1.355  -1.745  0.00  0.00    -0.335 N 
ATOM     16  C   LIG    1        5.449   2.030  -3.002  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        6.292   2.241  -0.700  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.900  -2.494   1.036  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -2.865  -3.518   2.065  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.479  -2.790  -0.253  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.492  -0.199   1.141  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.579  -1.037   1.794  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.167  -0.762   3.111  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -3.648   0.361   3.777  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.545   1.206   3.133  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -4.967   0.925   1.828  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -4.884  -0.540  -0.118  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -4.613   1.419  -1.539  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.568   0.397  -0.946  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6