REMARK  Name = BDB032646
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.533  -0.606   0.871  0.00  0.00    +0.137 A 
ATOM      2  S   LIG    1       -0.113  -2.044   0.170  0.00  0.00    -0.029 S 
ATOM      3  C   LIG    1       -1.514  -1.145  -0.186  0.00  0.00    +0.201 A 
ATOM      4  N   LIG    1       -1.491   0.105   0.211  0.00  0.00    -0.124 NA
ATOM      5  N   LIG    1       -0.283   0.430   0.796  0.00  0.00    -0.139 NA
ENDROOT
BRANCH   1   7
ATOM      6  C   LIG    1        2.422  -1.461   2.326  0.00  0.00    +0.130 A 
ATOM      7  C   LIG    1        1.907  -0.548   1.383  0.00  0.00    +0.051 A 
ATOM      8  C   LIG    1        2.732   0.495   0.914  0.00  0.00    +0.019 A 
ATOM      9  C   LIG    1        4.059   0.626   1.342  0.00  0.00    -0.025 A 
ATOM     10  C   LIG    1        4.560  -0.303   2.260  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        3.750  -1.332   2.749  0.00  0.00    +0.046 A 
BRANCH   6  13
ATOM     12  C   LIG    1        2.051  -3.338   3.763  0.00  0.00    +0.277 C 
ATOM     13  O   LIG    1        1.561  -2.422   2.793  0.00  0.00    -0.494 OA
ENDBRANCH   6  13
BRANCH   9  14
ATOM     14  C   LIG    1        4.933   1.740   0.821  0.00  0.00    +0.178 C 
BRANCH  14  15
ATOM     15  N   LIG    1        5.962   1.239  -0.080  0.00  0.00    -0.267 N 
ATOM     16  N   LIG    1        7.224   1.059   0.366  0.00  0.00    -0.179 NA
ATOM     17  C   LIG    1        7.880   0.621  -0.712  0.00  0.00    +0.134 A 
ATOM     18  C   LIG    1        7.051   0.531  -1.845  0.00  0.00    +0.041 A 
ATOM     19  C   LIG    1        5.815   0.944  -1.407  0.00  0.00    +0.108 A 
ENDBRANCH  14  15
ENDBRANCH   9  14
ENDBRANCH   1   7
BRANCH   3  20
ATOM     20  N   LIG    1       -2.671  -1.732  -0.812  0.00  0.00    -0.192 N 
ATOM     21  H   LIG    1       -2.701  -2.743  -0.891  0.00  0.00    +0.176 HD
BRANCH  20  22
ATOM     22  S   LIG    1       -3.111  -0.989  -2.256  0.00  0.00    +0.081 S 
ATOM     23  O   LIG    1       -3.837  -1.994  -3.010  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1       -1.914  -0.404  -2.826  0.00  0.00    -0.150 OA
BRANCH  22  25
ATOM     25  C   LIG    1       -4.277   0.250  -1.752  0.00  0.00    +0.191 A 
ATOM     26  C   LIG    1       -4.125   1.582  -2.156  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1       -5.058   2.546  -1.762  0.00  0.00    +0.048 A 
ATOM     28  C   LIG    1       -6.122   2.192  -0.941  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1       -6.276   0.868  -0.531  0.00  0.00    +0.048 A 
ATOM     30  C   LIG    1       -5.369  -0.119  -0.942  0.00  0.00    +0.150 A 
BRANCH  26  31
ATOM     31  O   LIG    1       -3.144   1.969  -3.026  0.00  0.00    -0.493 OA
ATOM     32  C   LIG    1       -2.140   2.740  -2.362  0.00  0.00    +0.277 C 
ENDBRANCH  26  31
BRANCH  30  33
ATOM     33  O   LIG    1       -5.484  -1.437  -0.585  0.00  0.00    -0.493 OA
ATOM     34  C   LIG    1       -6.705  -1.863   0.007  0.00  0.00    +0.277 C 
ENDBRANCH  30  33
ENDBRANCH  22  25
ENDBRANCH  20  22
ENDBRANCH   3  20
TORSDOF 9