REMARK  Name = BDB052145
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -8.357  -0.038   2.700  0.00  0.00    -0.268 OA
ATOM      2  C   LIG    1       -7.407  -0.057   1.921  0.00  0.00    +0.253 A 
ATOM      3  C   LIG    1       -7.590  -0.331   0.460  0.00  0.00    +0.030 A 
ATOM      4  C   LIG    1       -9.022  -0.629   0.104  0.00  0.00    +0.110 C 
ATOM      5  S   LIG    1       -9.233  -1.411  -1.519  0.00  0.00    -0.156 S 
ATOM      6  C   LIG    1       -8.094  -0.354  -2.436  0.00  0.00    +0.074 C 
ATOM      7  C   LIG    1       -6.677  -0.478  -1.881  0.00  0.00    +0.047 C 
ATOM      8  C   LIG    1       -6.532  -0.292  -0.383  0.00  0.00    -0.028 A 
ATOM      9  C   LIG    1       -5.169  -0.056   0.163  0.00  0.00    +0.005 A 
ATOM     10  C   LIG    1       -5.019   0.186   1.533  0.00  0.00    +0.050 A 
ATOM     11  C   LIG    1       -3.764   0.422   2.098  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1       -2.623   0.409   1.294  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1       -2.737   0.156  -0.069  0.00  0.00    +0.122 A 
ATOM     14  C   LIG    1       -4.005  -0.076  -0.622  0.00  0.00    +0.056 A 
ATOM     15  N   LIG    1       -6.141   0.186   2.361  0.00  0.00    -0.322 N 
ATOM     16  H   LIG    1       -6.048   0.362   3.352  0.00  0.00    +0.169 HD
ENDROOT
BRANCH  13  17
ATOM     17  O   LIG    1       -1.714   0.102  -0.974  0.00  0.00    -0.489 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -0.370   0.318  -0.529  0.00  0.00    +0.176 C 
ATOM     19  C   LIG    1        0.449   0.742  -1.747  0.00  0.00    +0.060 C 
ATOM     20  C   LIG    1        1.912   0.985  -1.369  0.00  0.00    +0.088 C 
ATOM     21  N   LIG    1        2.368   0.180  -0.220  0.00  0.00    -0.301 NA
ATOM     22  C   LIG    1        1.716  -1.131  -0.212  0.00  0.00    +0.088 C 
ATOM     23  C   LIG    1        0.217  -0.971   0.064  0.00  0.00    +0.060 C 
BRANCH  21  24
ATOM     24  C   LIG    1        3.843   0.094  -0.211  0.00  0.00    +0.099 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.429  -0.368   1.149  0.00  0.00    +0.099 C 
BRANCH  25  26
ATOM     26  N   LIG    1        5.896  -0.400   1.254  0.00  0.00    -0.301 NA
ATOM     27  C   LIG    1        6.551  -1.338   0.340  0.00  0.00    +0.084 C 
ATOM     28  C   LIG    1        7.420  -0.656  -0.715  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1        8.490   0.229  -0.076  0.00  0.00    +0.002 C 
ATOM     30  C   LIG    1        8.029   0.845   1.245  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1        6.506   0.930   1.325  0.00  0.00    +0.084 C 
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  17  18
ENDBRANCH  13  17
TORSDOF 5