REMARK  Name = BDB039772
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.337  -1.477  -0.015  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.498  -2.037  -0.159  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.225  -0.172   0.467  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.176   0.582   0.612  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.149   0.193   0.734  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.149  -0.712   0.472  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.327  -0.115   0.804  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.103   1.167   1.277  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.210   1.925   1.670  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.493   1.350   1.560  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.724   0.049   1.062  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.590  -0.701   0.689  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.699   1.361   1.229  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        7.016  -0.490   0.984  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.234  -1.704   0.196  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        8.173   0.393   1.119  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -1.766  -2.247  -0.343  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.544  -2.230   0.874  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.381  -3.504  -0.957  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.778  -0.738  -1.556  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -2.478  -1.255  -1.633  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -1.671  -1.007  -2.759  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -2.146  -0.218  -3.802  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -3.426   0.318  -3.725  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.236   0.056  -2.614  0.00  0.00    +0.047 A 
BRANCH  20  26
ATOM     26  O   LIG    1       -4.529  -1.067  -0.469  0.00  0.00    -0.490 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -5.784  -0.432  -0.229  0.00  0.00    +0.232 C 
BRANCH  27  29
ATOM     28  C   LIG    1       -4.884   0.878   1.741  0.00  0.00    +0.010 C 
ATOM     29  C   LIG    1       -5.615   0.961   0.400  0.00  0.00    +0.020 C 
ATOM     30  C   LIG    1       -6.977   1.629   0.578  0.00  0.00    +0.010 C 
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 7