REMARK  Name = BDB046672
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.265   0.788  -1.676  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        0.021   0.406  -0.366  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        1.346   0.357   0.081  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        2.405   0.685  -0.777  0.00  0.00    -0.043 A 
ATOM      5  C   LIG    1        2.111   1.078  -2.087  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        0.786   1.127  -2.529  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -1.509   0.876  -2.237  0.00  0.00    -0.492 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -2.616   0.481  -1.423  0.00  0.00    +0.235 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -3.889   0.625  -2.254  0.00  0.00    +0.100 C 
BRANCH   9  12
ATOM     10  C   LIG    1       -6.211  -1.636  -3.154  0.00  0.00    +0.088 C 
ATOM     11  C   LIG    1       -6.022  -0.810  -1.949  0.00  0.00    +0.126 A 
ATOM     12  C   LIG    1       -5.090   0.120  -1.545  0.00  0.00    +0.086 A 
ATOM     13  N   LIG    1       -5.422   0.581  -0.292  0.00  0.00    -0.213 NA
ATOM     14  C   LIG    1       -6.529  -0.068   0.032  0.00  0.00    +0.234 A 
ATOM     15  O   LIG    1       -6.944  -0.940  -0.950  0.00  0.00    -0.440 OA
BRANCH  14  16
ATOM     16  C   LIG    1       -7.241   0.097   1.271  0.00  0.00    +0.074 A 
ATOM     17  S   LIG    1       -6.708   1.173   2.494  0.00  0.00    -0.092 S 
ATOM     18  C   LIG    1       -8.020   0.773   3.516  0.00  0.00    +0.046 A 
ATOM     19  C   LIG    1       -8.852  -0.163   2.945  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1       -8.402  -0.553   1.649  0.00  0.00    +0.021 A 
ENDBRANCH  14  16
ENDBRANCH   9  12
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1        3.837   0.622  -0.293  0.00  0.00    +0.094 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.561  -0.739  -0.468  0.00  0.00    +0.207 C 
ATOM     23  C   LIG    1        3.863  -1.887   0.276  0.00  0.00    +0.068 C 
BRANCH  22  24
ATOM     24  C   LIG    1        4.630  -1.094  -1.959  0.00  0.00    +0.349 C 
ATOM     25  O   LIG    1        4.201  -2.104  -2.499  0.00  0.00    -0.246 OA
BRANCH  24  26
ATOM     26  O   LIG    1        5.268  -0.170  -2.715  0.00  0.00    -0.478 OA
ATOM     27  H   LIG    1        5.283  -0.576  -3.606  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  22  24
BRANCH  22  28
ATOM     28  O   LIG    1        5.974  -0.706  -0.112  0.00  0.00    -0.474 OA
BRANCH  28  29
ATOM     29  C   LIG    1        6.290  -0.104   1.071  0.00  0.00    +0.122 A 
ATOM     30  C   LIG    1        6.787   1.199   1.042  0.00  0.00    +0.046 A 
ATOM     31  C   LIG    1        7.160   1.826   2.231  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1        7.061   1.138   3.441  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        6.604  -0.180   3.460  0.00  0.00    +0.004 A 
ATOM     34  C   LIG    1        6.230  -0.807   2.271  0.00  0.00    +0.046 A 
ENDBRANCH  28  29
ENDBRANCH  22  28
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 11