REMARK  Name = BDB046741
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.065  -0.815  -0.186  0.00  0.00    +0.092 A 
ATOM      2  C   LIG    1       -1.042  -0.110  -0.726  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -2.328  -0.663  -0.724  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -2.466  -1.907  -0.146  0.00  0.00    +0.073 A 
ATOM      5  N   LIG    1       -3.606  -2.703   0.018  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -3.244  -3.901   0.675  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -1.852  -3.817   0.898  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1       -1.051  -4.808   1.557  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -3.984  -4.820   0.986  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -4.933  -2.348  -0.393  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -1.379  -2.598   0.398  0.00  0.00    +0.072 A 
ATOM     12  C   LIG    1       -0.101  -2.079   0.387  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1        1.368  -0.202  -0.223  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1        1.366   0.622  -0.832  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        1.985   0.243   1.302  0.00  0.00    +0.073 S 
ATOM     16  O   LIG    1        1.090   1.244   1.844  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.320  -0.945   2.056  0.00  0.00    -0.150 OA
BRANCH  15  20
ATOM     18  C   LIG    1        4.633  -1.162   0.207  0.00  0.00    +0.046 C 
ATOM     19  C   LIG    1        4.611   0.335   0.339  0.00  0.00    -0.024 A 
ATOM     20  C   LIG    1        3.502   1.057   0.824  0.00  0.00    +0.111 A 
ATOM     21  C   LIG    1        3.558   2.454   0.951  0.00  0.00    +0.029 A 
ATOM     22  C   LIG    1        4.716   3.143   0.596  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        5.820   2.443   0.119  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        5.769   1.053  -0.003  0.00  0.00    +0.005 A 
ENDBRANCH  15  20
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   2  25
ATOM     25  O   LIG    1       -0.779   1.110  -1.324  0.00  0.00    -0.454 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -1.611   2.155  -0.995  0.00  0.00    +0.129 A 
ATOM     27  C   LIG    1       -1.879   2.511   0.329  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1       -2.703   3.604   0.597  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -3.245   4.346  -0.454  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -2.957   4.002  -1.775  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -2.132   2.910  -2.047  0.00  0.00    +0.046 A 
ENDBRANCH  25  26
ENDBRANCH   2  25
TORSDOF 5