REMARK  Name = BDB052212
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.105  -0.397  -1.633  0.00  0.00    +0.139 A 
ATOM      2  C   LIG    1       -0.997   0.235  -0.380  0.00  0.00    +0.121 A 
ATOM      3  C   LIG    1        0.286   0.359   0.139  0.00  0.00    +0.152 A 
ATOM      4  O   LIG    1        0.627   0.948   1.339  0.00  0.00    -0.458 OA
ATOM      5  C   LIG    1        1.990   0.748   1.526  0.00  0.00    +0.127 C 
ATOM      6  C   LIG    1        2.652   0.211   0.269  0.00  0.00    +0.117 C 
ATOM      7  C   LIG    1        3.501   1.277  -0.427  0.00  0.00    +0.033 C 
ATOM      8  C   LIG    1        3.470  -0.986   0.749  0.00  0.00    +0.169 C 
ATOM      9  O   LIG    1        3.418  -2.103   0.226  0.00  0.00    -0.295 OA
ATOM     10  C   LIG    1        4.388  -0.762   1.937  0.00  0.00    +0.192 C 
ATOM     11  C   LIG    1        3.941   0.341   2.869  0.00  0.00    +0.177 C 
ATOM     12  O   LIG    1        4.640   0.744   3.796  0.00  0.00    -0.291 OA
ATOM     13  C   LIG    1        2.568   0.872   2.724  0.00  0.00    +0.090 C 
ATOM     14  C   LIG    1        1.425  -0.104  -0.539  0.00  0.00    +0.058 A 
ATOM     15  C   LIG    1        1.302  -0.674  -1.789  0.00  0.00    +0.128 A 
ATOM     16  C   LIG    1        0.035  -0.827  -2.343  0.00  0.00    +0.092 A 
ENDROOT
BRANCH   2  17
ATOM     17  C   LIG    1       -2.163   0.746   0.399  0.00  0.00    +0.251 C 
ATOM     18  N   LIG    1       -3.317   0.989  -0.306  0.00  0.00    -0.307 N 
ATOM     19  H   LIG    1       -3.302   0.903  -1.317  0.00  0.00    +0.149 HD
ATOM     20  O   LIG    1       -2.083   0.937   1.607  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -4.474   1.590   0.312  0.00  0.00    +0.147 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -5.669   1.266  -0.524  0.00  0.00    +0.007 A 
ATOM     23  S   LIG    1       -6.142   2.304  -1.804  0.00  0.00    -0.100 S 
ATOM     24  C   LIG    1       -7.462   1.299  -2.217  0.00  0.00    +0.045 A 
ATOM     25  C   LIG    1       -7.544   0.192  -1.403  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -6.508   0.172  -0.425  0.00  0.00    +0.013 A 
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH   2  17
BRANCH  10  27
ATOM     27  C   LIG    1        5.827  -0.602   1.517  0.00  0.00    +0.148 C 
ATOM     28  O   LIG    1        6.141   0.021   0.502  0.00  0.00    -0.296 OA
ATOM     29  C   LIG    1        6.879  -1.208   2.410  0.00  0.00    +0.087 C 
ENDBRANCH  10  27
BRANCH   1  31
ATOM     30  C   LIG    1       -2.832  -1.871  -2.007  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -2.320  -0.557  -2.257  0.00  0.00    -0.494 OA
ENDBRANCH   1  31
BRANCH  15  32
ATOM     32  O   LIG    1        2.423  -1.041  -2.463  0.00  0.00    -0.506 OA
ATOM     33  H   LIG    1        2.179  -1.575  -3.237  0.00  0.00    +0.292 HD
ENDBRANCH  15  32
TORSDOF 6