REMARK  Name = BDB039882
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.166   2.525   1.866  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.636   1.936   2.500  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.967   2.376   0.485  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.806   2.708  -0.339  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.307   1.763   0.160  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.516   1.371  -1.138  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.753   0.814  -1.209  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.364   0.840   0.033  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        3.656   0.305   0.152  0.00  0.00    +0.033 A 
ATOM     10  C   LIG    1        4.280  -0.238  -0.989  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        3.637  -0.257  -2.250  0.00  0.00    +0.051 A 
ATOM     12 CL   LIG    1        5.873  -0.874  -0.738  0.00  0.00    -0.082 Cl
ATOM     13  C   LIG    1        2.339   0.286  -2.355  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1        1.433   1.456   0.910  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        4.168  -0.772  -3.452  0.00  0.00    -0.335 N 
ATOM     16  C   LIG    1        4.344  -2.223  -3.459  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        5.293  -0.003  -3.984  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.660   2.844   2.526  0.00  0.00    +0.077 S 
ATOM     19  O   LIG    1       -2.554   2.537   3.939  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.056   4.171   2.103  0.00  0.00    -0.150 OA
BRANCH  18  30
ATOM     21  C   LIG    1       -0.450  -1.823   2.462  0.00  0.00    +0.065 C 
ATOM     22  C   LIG    1       -1.812  -1.406   1.996  0.00  0.00    +0.039 A 
ATOM     23  N   LIG    1       -2.143  -0.099   2.130  0.00  0.00    -0.250 NA
ATOM     24  C   LIG    1       -3.363   0.333   1.717  0.00  0.00    +0.098 A 
ATOM     25  C   LIG    1       -4.287  -0.564   1.138  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -5.546  -0.121   0.691  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -5.909   1.217   0.802  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1       -5.016   2.119   1.363  0.00  0.00    +0.031 A 
ATOM     29  C   LIG    1       -3.921  -1.909   1.009  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1       -3.766   1.667   1.815  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1       -2.673  -2.337   1.441  0.00  0.00    +0.023 A 
ENDBRANCH  18  30
ENDBRANCH   1  18
TORSDOF 4