REMARK  Name = BDB062171
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.161  -2.700  -1.915  0.00  0.00    +0.239 C 
ATOM      2  N   LIG    1        0.435  -2.187  -0.656  0.00  0.00    -0.298 N 
ATOM      3  C   LIG    1       -0.706  -1.926   0.205  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1       -0.321  -1.150   1.467  0.00  0.00    +0.040 C 
ATOM      5  C   LIG    1        0.835  -0.147   1.208  0.00  0.00    +0.076 C 
ATOM      6  C   LIG    1        2.080  -0.951   0.727  0.00  0.00    +0.040 C 
ATOM      7  C   LIG    1        1.734  -2.253   0.001  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -0.966  -3.029  -2.280  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1        1.242   0.678   2.448  0.00  0.00    -0.032 A 
ATOM     10  C   LIG    1        2.196   1.708   2.307  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1        2.584   2.487   3.398  0.00  0.00    +0.000 A 
ATOM     12  C   LIG    1        2.035   2.252   4.653  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1        1.099   1.235   4.817  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1        0.707   0.453   3.727  0.00  0.00    +0.004 A 
ENDBRANCH   5   9
BRANCH   5  15
ATOM     15  C   LIG    1        0.365   0.828   0.087  0.00  0.00    +0.243 C 
ATOM     16  N   LIG    1       -0.716   1.656   0.437  0.00  0.00    -0.185 N 
ATOM     17  H   LIG    1       -1.092   1.667   1.380  0.00  0.00    +0.177 HD
ATOM     18  O   LIG    1        0.886   0.873  -1.018  0.00  0.00    -0.273 OA
BRANCH  16  19
ATOM     19  S   LIG    1       -1.467   2.732  -0.580  0.00  0.00    +0.074 S 
ATOM     20  O   LIG    1       -0.480   3.554  -1.242  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.519   3.332   0.216  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -2.238   1.660  -1.764  0.00  0.00    +0.109 A 
ATOM     23  C   LIG    1       -1.557   1.317  -2.934  0.00  0.00    +0.029 A 
ATOM     24  C   LIG    1       -2.157   0.453  -3.849  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -3.437  -0.047  -3.603  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -4.125   0.320  -2.445  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -3.529   1.179  -1.522  0.00  0.00    +0.029 A 
ENDBRANCH  19  22
ENDBRANCH  16  19
ENDBRANCH   5  15
BRANCH   1  29
ATOM     28  C   LIG    1        2.058  -1.837  -3.227  0.00  0.00    +0.013 C 
ATOM     29  C   LIG    1        1.286  -2.869  -2.864  0.00  0.00    +0.060 C 
ENDBRANCH   1  29
TORSDOF 5