REMARK  Name = BDB039740
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.319  -0.376   1.211  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.636  -0.171  -0.135  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.892  -0.101  -0.823  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -2.156  -0.460   2.096  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.635  -0.320   0.748  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.396  -0.220   0.094  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.231  -0.336   0.855  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.211  -0.554   2.223  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.842  -0.609   2.589  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.108  -0.421   1.433  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.436  -0.670   2.891  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        0.961  -0.251   0.369  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.620  -0.553   2.139  0.00  0.00    +0.024 A 
BRANCH   5  16
ATOM     14  C   LIG    1        5.686  -1.516  -2.053  0.00  0.00    +0.028 C 
ATOM     15  C   LIG    1        5.971  -0.171  -1.397  0.00  0.00    +0.070 C 
ATOM     16  N   LIG    1        5.840  -0.228   0.068  0.00  0.00    -0.327 N 
ATOM     17  C   LIG    1        6.989   0.418   0.717  0.00  0.00    +0.105 C 
ATOM     18  C   LIG    1        7.718   1.127  -0.420  0.00  0.00    +0.021 C 
ATOM     19  C   LIG    1        7.438   0.232  -1.611  0.00  0.00    +0.023 C 
ENDBRANCH   5  16
ENDBRANCH   1  10
BRANCH   2  20
ATOM     20  S   LIG    1       -3.154  -0.344  -0.776  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1       -2.987  -0.124  -2.198  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -3.686  -1.583  -0.258  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -4.086   1.041  -0.158  0.00  0.00    +0.116 A 
ATOM     24  C   LIG    1       -5.492   0.987  -0.087  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1       -6.165   2.103   0.450  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1       -5.473   3.235   0.882  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -4.088   3.284   0.778  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -3.393   2.193   0.256  0.00  0.00    +0.029 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -6.301  -0.136  -0.579  0.00  0.00    -0.016 A 
ATOM     30  C   LIG    1       -6.482  -0.342  -1.956  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -7.267  -1.399  -2.423  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -7.885  -2.261  -1.520  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -7.719  -2.068  -0.150  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -6.934  -1.012   0.318  0.00  0.00    +0.008 A 
ENDBRANCH  24  29
ENDBRANCH  20  23
ENDBRANCH   2  20
TORSDOF 5