REMARK  Name = BDB049536
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.866   0.408   0.388  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        1.467   0.569  -0.859  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        2.798   0.181  -1.057  0.00  0.00    +0.011 A 
ATOM      4  C   LIG    1        3.545  -0.365  -0.008  0.00  0.00    -0.024 A 
ATOM      5  C   LIG    1        2.938  -0.538   1.238  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1        1.609  -0.150   1.431  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        4.934  -0.797  -0.196  0.00  0.00    +0.028 C 
ATOM      8  C   LIG    1        5.970  -0.012  -0.517  0.00  0.00    +0.080 C 
ATOM      9  C   LIG    1        7.346  -0.555  -0.666  0.00  0.00    +0.258 C 
ATOM     10  O   LIG    1        7.663  -1.726  -0.537  0.00  0.00    -0.269 OA
ATOM     11  N   LIG    1        8.210   0.453  -0.973  0.00  0.00    -0.243 N 
ATOM     12  H   LIG    1        9.190   0.274  -1.114  0.00  0.00    +0.159 HD
ATOM     13  C   LIG    1        7.711   1.710  -1.087  0.00  0.00    +0.283 C 
ATOM     14  O   LIG    1        8.351   2.710  -1.361  0.00  0.00    -0.262 OA
ATOM     15  S   LIG    1        5.986   1.692  -0.785  0.00  0.00    -0.026 S 
ENDBRANCH   4   7
BRANCH   1  16
ATOM     16  O   LIG    1       -0.415   0.737   0.726  0.00  0.00    -0.490 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -1.275   1.315  -0.264  0.00  0.00    +0.248 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.961   0.245  -1.134  0.00  0.00    +0.147 C 
BRANCH  18  19
ATOM     19  N   LIG    1       -2.913  -0.606  -0.374  0.00  0.00    -0.312 N 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.025   0.160   0.062  0.00  0.00    +0.121 A 
ATOM     21  N   LIG    1       -4.629   1.028  -0.779  0.00  0.00    -0.240 NA
ATOM     22  C   LIG    1       -5.681   1.733  -0.304  0.00  0.00    +0.113 A 
ATOM     23  C   LIG    1       -6.168   1.623   0.986  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -5.537   0.737   1.846  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1       -4.453  -0.002   1.380  0.00  0.00    +0.043 A 
ENDBRANCH  19  20
BRANCH  19  27
ATOM     26  C   LIG    1       -3.898  -2.885  -0.273  0.00  0.00    +0.024 C 
ATOM     27  C   LIG    1       -3.389  -1.760  -1.163  0.00  0.00    +0.103 C 
ENDBRANCH  19  27
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 7