REMARK  Name = BDB058771
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.342   1.877  -1.429  0.00  0.00    +0.056 A 
ATOM      2  C   LIG    1        0.415   0.686  -1.552  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1       -0.225  -0.559  -1.300  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1        0.544  -1.739  -1.443  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1        1.893  -1.712  -1.801  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        2.516  -0.498  -2.031  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -1.602  -0.590  -0.907  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -2.313   0.616  -0.830  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        1.786   0.684  -1.911  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -1.689   1.833  -1.078  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1       -2.225  -1.841  -0.650  0.00  0.00    -0.316 N 
ATOM     12  C   LIG    1       -3.276  -1.906   0.440  0.00  0.00    +0.182 C 
ATOM     13  C   LIG    1       -4.451  -2.655  -0.189  0.00  0.00    +0.035 C 
ATOM     14  C   LIG    1       -4.328  -2.335  -1.665  0.00  0.00    +0.021 C 
ATOM     15  C   LIG    1       -2.825  -2.388  -1.894  0.00  0.00    +0.106 C 
BRANCH  12  16
ATOM     16  C   LIG    1       -2.726  -2.689   1.639  0.00  0.00    +0.325 C 
ATOM     17  O   LIG    1       -3.378  -3.020   2.618  0.00  0.00    -0.249 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -1.410  -2.988   1.486  0.00  0.00    -0.479 OA
ATOM     19  H   LIG    1       -1.152  -2.605   0.611  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  12  16
ENDBRANCH   7  11
BRANCH   1  20
ATOM     20  N   LIG    1        0.251   3.163  -1.620  0.00  0.00    -0.216 N 
ATOM     21  H   LIG    1        0.957   3.272  -2.343  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        0.518   4.157  -0.282  0.00  0.00    +0.072 S 
ATOM     23  O   LIG    1        1.370   5.229  -0.753  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1       -0.744   4.436   0.369  0.00  0.00    -0.150 OA
BRANCH  22  28
ATOM     25  C   LIG    1        3.024   1.560   2.526  0.00  0.00    +0.120 A 
ATOM     26  C   LIG    1        1.628   1.556   2.616  0.00  0.00    +0.047 A 
ATOM     27  C   LIG    1        0.856   2.350   1.767  0.00  0.00    +0.032 A 
ATOM     28  C   LIG    1        1.489   3.140   0.807  0.00  0.00    +0.109 A 
ATOM     29  C   LIG    1        2.884   3.170   0.720  0.00  0.00    +0.032 A 
ATOM     30  C   LIG    1        3.649   2.373   1.579  0.00  0.00    +0.047 A 
BRANCH  25  32
ATOM     31  C   LIG    1        5.074   0.700   3.373  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1        3.653   0.736   3.418  0.00  0.00    -0.495 OA
ENDBRANCH  25  32
ENDBRANCH  22  28
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 7