REMARK  Name = BDB039768
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.905   1.621  -1.402  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.812   1.076  -2.318  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.708   0.123  -2.646  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.151   2.625  -0.751  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.298  -0.710   0.394  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.272   0.234   0.601  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.201   0.269  -0.295  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.066  -0.575  -1.382  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.851  -0.203  -2.015  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.311   0.840  -1.279  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.063  -1.531  -1.601  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.147   1.125  -0.229  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.152  -1.582  -0.707  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.610  -1.472   0.793  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.394  -0.810   1.267  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        5.600   0.234   2.271  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -3.386   1.583  -2.460  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.368   2.942  -2.957  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -4.073   0.544  -3.199  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -4.050   1.579  -0.814  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -3.842   0.492   0.050  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -4.431   0.534   1.319  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1       -5.176   1.646   1.726  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -5.350   2.729   0.870  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.790   2.697  -0.404  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1       -3.094  -0.555  -0.413  0.00  0.00    -0.487 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -2.520  -1.468   0.532  0.00  0.00    +0.262 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.367  -2.724   0.650  0.00  0.00    +0.254 C 
ATOM     29  F   LIG    1       -3.182  -3.485  -0.465  0.00  0.00    -0.246 F 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 7