REMARK  Name = BDB052213
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.375   0.716  -1.218  0.00  0.00    +0.139 A 
ATOM      2  C   LIG    1        1.080   0.372   0.122  0.00  0.00    +0.121 A 
ATOM      3  C   LIG    1       -0.247   0.085   0.429  0.00  0.00    +0.152 A 
ATOM      4  O   LIG    1       -0.735  -0.271   1.673  0.00  0.00    -0.458 OA
ATOM      5  C   LIG    1       -2.119  -0.341   1.566  0.00  0.00    +0.127 C 
ATOM      6  C   LIG    1       -2.551  -0.338   0.120  0.00  0.00    +0.117 C 
ATOM      7  C   LIG    1       -2.918  -1.749  -0.358  0.00  0.00    +0.033 C 
ATOM      8  C   LIG    1       -3.751   0.579  -0.057  0.00  0.00    +0.169 C 
ATOM      9  O   LIG    1       -3.978   1.105  -1.153  0.00  0.00    -0.295 OA
ATOM     10  C   LIG    1       -4.696   0.762   1.115  0.00  0.00    +0.192 C 
ATOM     11  C   LIG    1       -4.357  -0.078   2.328  0.00  0.00    +0.177 C 
ATOM     12  O   LIG    1       -5.196  -0.533   3.098  0.00  0.00    -0.291 OA
ATOM     13  C   LIG    1       -2.925  -0.280   2.626  0.00  0.00    +0.090 C 
ATOM     14  C   LIG    1       -1.276   0.126  -0.524  0.00  0.00    +0.058 A 
ATOM     15  C   LIG    1       -0.984   0.482  -1.821  0.00  0.00    +0.128 A 
ATOM     16  C   LIG    1        0.337   0.763  -2.173  0.00  0.00    +0.092 A 
ENDROOT
BRANCH   2  17
ATOM     17  C   LIG    1        2.097   0.318   1.216  0.00  0.00    +0.251 C 
ATOM     18  N   LIG    1        3.401   0.089   0.844  0.00  0.00    -0.307 N 
ATOM     19  H   LIG    1        3.632   0.183  -0.140  0.00  0.00    +0.149 HD
ATOM     20  O   LIG    1        1.771   0.469   2.389  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1        4.469   0.173   1.807  0.00  0.00    +0.140 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.738  -0.234   1.130  0.00  0.00    -0.023 A 
ATOM     23  C   LIG    1        6.656   0.642   0.578  0.00  0.00    +0.050 A 
ATOM     24  S   LIG    1        7.993  -0.155  -0.129  0.00  0.00    -0.105 S 
ATOM     25  C   LIG    1        7.372  -1.688   0.294  0.00  0.00    +0.045 A 
ATOM     26  C   LIG    1        6.169  -1.593   0.957  0.00  0.00    +0.013 A 
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH   2  17
BRANCH  10  27
ATOM     27  C   LIG    1       -6.143   0.624   0.702  0.00  0.00    +0.148 C 
ATOM     28  O   LIG    1       -6.924   1.574   0.795  0.00  0.00    -0.296 OA
ATOM     29  C   LIG    1       -6.602  -0.701   0.145  0.00  0.00    +0.087 C 
ENDBRANCH  10  27
BRANCH   1  31
ATOM     30  C   LIG    1        2.991   1.413  -2.850  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1        2.685   1.003  -1.521  0.00  0.00    -0.494 OA
ENDBRANCH   1  31
BRANCH  15  32
ATOM     32  O   LIG    1       -1.929   0.569  -2.796  0.00  0.00    -0.506 OA
ATOM     33  H   LIG    1       -2.787   0.834  -2.397  0.00  0.00    +0.292 HD
ENDBRANCH  15  32
TORSDOF 6