REMARK  Name = BDB002020
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.292   1.634   0.920  0.00  0.00    +0.196 A 
ATOM      2  N   LIG    1       -0.444   0.958   0.069  0.00  0.00    -0.274 N 
ATOM      3  C   LIG    1        0.657   1.791  -0.060  0.00  0.00    +0.144 A 
ATOM      4  N   LIG    1        0.429   2.915   0.592  0.00  0.00    -0.133 NA
ATOM      5  N   LIG    1       -0.787   2.809   1.217  0.00  0.00    -0.122 NA
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1       -0.579  -0.343  -0.460  0.00  0.00    +0.053 A 
ATOM      7  C   LIG    1       -0.644  -0.561  -1.848  0.00  0.00    -0.026 A 
ATOM      8  C   LIG    1       -0.733   0.536  -2.875  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1       -0.663  -1.888  -2.303  0.00  0.00    +0.005 A 
ATOM     10  C   LIG    1       -0.644  -2.958  -1.404  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -0.603  -2.732  -0.026  0.00  0.00    -0.048 A 
ATOM     12  C   LIG    1       -0.609  -3.882   0.937  0.00  0.00    +0.044 C 
ATOM     13  C   LIG    1       -0.593  -1.416   0.446  0.00  0.00    +0.030 A 
ENDBRANCH   2   6
BRANCH   1  14
ATOM     14  S   LIG    1       -2.823   1.051   1.486  0.00  0.00    -0.082 S 
BRANCH  14  15
ATOM     15  C   LIG    1       -3.835   1.166  -0.007  0.00  0.00    +0.104 C 
BRANCH  15  17
ATOM     16  C   LIG    1       -4.023   3.731   0.143  0.00  0.00    +0.005 C 
ATOM     17  C   LIG    1       -4.256   2.544  -0.434  0.00  0.00    -0.023 C 
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH   1  14
BRANCH   3  18
ATOM     18  C   LIG    1        1.949   1.435  -0.721  0.00  0.00    +0.130 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.871   0.567   0.107  0.00  0.00    +0.033 A 
ATOM     20  N   LIG    1        2.750  -0.800  -0.007  0.00  0.00    -0.311 N 
ATOM     21  H   LIG    1        2.057  -1.218  -0.620  0.00  0.00    +0.170 HD
ATOM     22  C   LIG    1        3.511  -1.699   0.688  0.00  0.00    +0.327 A 
ATOM     23  O   LIG    1        3.358  -2.909   0.562  0.00  0.00    -0.247 OA
ATOM     24  N   LIG    1        4.447  -1.163   1.523  0.00  0.00    -0.275 N 
ATOM     25  H   LIG    1        5.032  -1.804   2.035  0.00  0.00    +0.173 HD
ATOM     26  C   LIG    1        4.683   0.172   1.683  0.00  0.00    +0.254 A 
ATOM     27  O   LIG    1        5.567   0.609   2.409  0.00  0.00    -0.268 OA
ATOM     28  C   LIG    1        3.809   1.080   0.915  0.00  0.00    +0.091 A 
ENDBRANCH  18  19
ENDBRANCH   3  18
TORSDOF 6