REMARK  Name = BDB059451
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.953   2.691  -0.930  0.00  0.00    +0.109 C 
ATOM      2  C   LIG    1       -3.944   1.753  -1.554  0.00  0.00    +0.217 C 
ATOM      3  N   LIG    1       -3.354   0.800  -0.708  0.00  0.00    -0.270 N 
ATOM      4  C   LIG    1       -2.118   0.123  -1.052  0.00  0.00    +0.050 A 
ATOM      5  C   LIG    1       -1.666  -1.026  -0.355  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1       -0.441  -1.633  -0.688  0.00  0.00    +0.045 A 
ATOM      7  C   LIG    1        0.353  -1.105  -1.704  0.00  0.00    +0.106 A 
ATOM      8  C   LIG    1       -0.068   0.016  -2.407  0.00  0.00    +0.030 A 
ATOM      9  S   LIG    1       -2.553  -1.835   0.973  0.00  0.00    -0.119 S 
ATOM     10  C   LIG    1       -4.179  -1.076   0.732  0.00  0.00    +0.066 C 
ATOM     11  C   LIG    1       -5.059  -1.401   1.935  0.00  0.00    +0.021 C 
ATOM     12  C   LIG    1       -1.284   0.623  -2.073  0.00  0.00    +0.026 A 
ATOM     13  C   LIG    1       -3.990   0.429   0.568  0.00  0.00    +0.128 C 
ATOM     14  O   LIG    1       -3.710   1.872  -2.757  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   7  15
ATOM     15  S   LIG    1        1.892  -1.879  -2.127  0.00  0.00    +0.059 S 
ATOM     16  O   LIG    1        2.087  -1.717  -3.550  0.00  0.00    -0.153 OA
ATOM     17  O   LIG    1        1.934  -3.177  -1.492  0.00  0.00    -0.153 OA
BRANCH  15  18
ATOM     18  N   LIG    1        3.010  -0.898  -1.374  0.00  0.00    -0.186 NA
ATOM     19  H   LIG    1        3.392  -0.143  -1.940  0.00  0.00    +0.148 HD
BRANCH  18  20
ATOM     20  C   LIG    1        2.984  -0.748   0.073  0.00  0.00    +0.141 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.264  -0.120   0.569  0.00  0.00    -0.032 A 
ATOM     22  C   LIG    1        5.458  -0.855   0.553  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1        6.650  -0.280   0.995  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        6.661   1.036   1.453  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        5.481   1.778   1.467  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        4.288   1.205   1.025  0.00  0.00    +0.005 A 
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH  15  18
ENDBRANCH   7  15
TORSDOF 4