REMARK  Name = BDB002105
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.879  -0.828   0.257  0.00  0.00    +0.081 C 
ATOM      2  C   LIG    1        0.829  -2.325   0.329  0.00  0.00    +0.208 C 
ATOM      3  O   LIG    1        1.849  -2.975   0.543  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -0.463  -3.001   0.128  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -1.627  -2.270  -0.094  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -2.839  -2.954  -0.285  0.00  0.00    +0.011 A 
ATOM      7  C   LIG    1       -2.880  -4.350  -0.251  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -1.713  -5.075  -0.027  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -1.601  -0.781  -0.126  0.00  0.00    +0.095 C 
ATOM     10  N   LIG    1       -2.731  -0.161  -0.252  0.00  0.00    -0.128 NA
ATOM     11  C   LIG    1       -0.506  -4.404   0.162  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -0.253  -0.158   0.001  0.00  0.00    +0.057 C 
ENDROOT
BRANCH  10  13
ATOM     13  S   LIG    1       -2.829   1.453  -0.272  0.00  0.00    +0.106 S 
ATOM     14  O   LIG    1       -2.328   1.961  -1.530  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1       -2.416   1.988   1.009  0.00  0.00    -0.146 OA
BRANCH  13  16
ATOM     16  C   LIG    1       -4.595   1.639  -0.332  0.00  0.00    +0.150 A 
ATOM     17  S   LIG    1       -5.160   3.256  -0.407  0.00  0.00    -0.076 S 
ATOM     18  C   LIG    1       -6.795   2.753  -0.437  0.00  0.00    +0.047 A 
ATOM     19  C   LIG    1       -6.915   1.383  -0.388  0.00  0.00    +0.010 A 
ATOM     20  C   LIG    1       -5.645   0.739  -0.327  0.00  0.00    +0.037 A 
ENDBRANCH  13  16
ENDBRANCH  10  13
BRANCH   1  21
ATOM     21  N   LIG    1        2.147  -0.289   0.388  0.00  0.00    -0.311 N 
ATOM     22  H   LIG    1        2.895  -0.998   0.332  0.00  0.00    +0.152 HD
BRANCH  21  24
ATOM     23  C   LIG    1        3.901   1.414   0.634  0.00  0.00    +0.080 A 
ATOM     24  C   LIG    1        2.590   0.950   0.905  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1        1.740   1.800   1.634  0.00  0.00    +0.024 A 
ATOM     26  C   LIG    1        2.165   3.055   2.082  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        3.454   3.495   1.809  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        4.322   2.677   1.091  0.00  0.00    +0.017 A 
BRANCH  23  29
ATOM     29  C   LIG    1        4.857   0.549  -0.115  0.00  0.00    +0.341 C 
ATOM     30  O   LIG    1        4.757  -0.666  -0.191  0.00  0.00    -0.245 OA
BRANCH  29  32
ATOM     31  C   LIG    1        6.768   0.541  -1.458  0.00  0.00    +0.280 C 
ATOM     32  O   LIG    1        5.824   1.300  -0.701  0.00  0.00    -0.464 OA
ENDBRANCH  29  32
ENDBRANCH  23  29
ENDBRANCH  21  24
ENDBRANCH   1  21
TORSDOF 6