REMARK  Name = BDB039779
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.947  -0.477   1.298  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.519  -0.528   2.213  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.205  -0.362   0.116  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.740  -0.208  -0.972  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.228  -0.372   0.335  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.034  -0.037  -0.724  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.324  -0.107  -0.302  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.374  -0.487   1.027  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.630  -0.617   1.628  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.776  -0.348   0.853  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.725   0.055  -0.500  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.448   0.160  -1.087  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        2.024  -0.659   1.433  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.897   0.294  -1.234  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.796   0.824  -2.593  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        8.118   0.646  -0.510  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.557  -0.908   1.335  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1       -2.683  -2.053   0.462  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.845  -0.993   2.753  0.00  0.00    -0.150 OA
BRANCH  17  30
ATOM     20  C   LIG    1       -7.237  -2.478   0.240  0.00  0.00    +0.065 C 
ATOM     21  C   LIG    1       -6.659  -1.106   0.067  0.00  0.00    +0.040 A 
ATOM     22  N   LIG    1       -5.380  -0.919   0.458  0.00  0.00    -0.250 NA
ATOM     23  C   LIG    1       -4.780   0.282   0.318  0.00  0.00    +0.099 A 
ATOM     24  C   LIG    1       -5.485   1.385  -0.208  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1       -4.839   2.644  -0.307  0.00  0.00    +0.011 A 
ATOM     26  C   LIG    1       -3.526   2.820   0.115  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -2.829   1.739   0.629  0.00  0.00    +0.031 A 
ATOM     28  C   LIG    1       -6.822   1.160  -0.606  0.00  0.00    +0.052 A 
ATOM     29 CL   LIG    1       -7.809   2.420  -1.277  0.00  0.00    -0.083 Cl
ATOM     30  C   LIG    1       -3.451   0.483   0.706  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1       -7.415  -0.089  -0.474  0.00  0.00    +0.043 A 
ENDBRANCH  17  30
ENDBRANCH   1  17
TORSDOF 4