REMARK  Name = BDB013591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.928  -3.282   1.328  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -0.104  -2.341   0.771  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1        0.188  -0.995   0.475  0.00  0.00    -0.028 A 
ATOM      4  C   LIG    1       -0.834  -0.167  -0.032  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1       -2.134  -0.647  -0.254  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1       -2.402  -1.989   0.033  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1       -1.402  -2.822   0.541  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1        1.558  -0.377   0.695  0.00  0.00    +0.145 C 
BRANCH   8   9
ATOM      9  N   LIG    1        2.118   0.195  -0.553  0.00  0.00    -0.169 NA
ATOM     10  S   LIG    1        2.878   1.686  -0.442  0.00  0.00    +0.065 S 
ATOM     11  O   LIG    1        2.040   2.536   0.380  0.00  0.00    -0.153 OA
ATOM     12  O   LIG    1        3.259   2.097  -1.777  0.00  0.00    -0.153 OA
ATOM     13  C   LIG    1        4.373   1.405   0.460  0.00  0.00    +0.147 A 
ATOM     14  C   LIG    1        4.973   0.157   0.614  0.00  0.00    +0.147 A 
ATOM     15  C   LIG    1        6.100   0.048   1.443  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1        6.644   1.167   2.075  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1        6.055   2.414   1.901  0.00  0.00    +0.002 A 
ATOM     18  O   LIG    1        4.574  -1.041   0.098  0.00  0.00    -0.486 OA
ATOM     19  C   LIG    1        4.183  -1.101  -1.278  0.00  0.00    +0.186 C 
ATOM     20  C   LIG    1        5.160  -0.436  -2.249  0.00  0.00    +0.053 C 
ATOM     21  C   LIG    1        4.919   2.532   1.102  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1        2.694  -0.788  -1.497  0.00  0.00    +0.154 C 
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   5  23
ATOM     23  C   LIG    1       -3.197   0.289  -0.832  0.00  0.00    +0.060 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.505   0.274  -0.025  0.00  0.00    -0.037 A 
ATOM     25  C   LIG    1       -4.638   1.033   1.165  0.00  0.00    -0.047 A 
ATOM     26  C   LIG    1       -3.525   1.897   1.700  0.00  0.00    +0.044 C 
ATOM     27  C   LIG    1       -5.845   0.991   1.886  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1       -6.914   0.211   1.453  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -6.790  -0.543   0.295  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -5.599  -0.515  -0.433  0.00  0.00    +0.004 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1       -3.324   0.013  -2.342  0.00  0.00    +0.133 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -4.220   0.999  -3.031  0.00  0.00    +0.306 C 
ATOM     33  O   LIG    1       -5.207   0.724  -3.695  0.00  0.00    -0.251 OA
BRANCH  32  34
ATOM     34  O   LIG    1       -3.809   2.274  -2.909  0.00  0.00    -0.481 OA
ATOM     35  H   LIG    1       -4.478   2.790  -3.407  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH  23  31
ENDBRANCH   5  23
TORSDOF 7