REMARK  Name = BDB052098
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.321  -1.024  -0.192  0.00  0.00    +0.166 A 
ATOM      2  N   LIG    1        0.175  -1.687  -0.039  0.00  0.00    -0.226 NA
ATOM      3  C   LIG    1       -0.932  -0.914   0.030  0.00  0.00    +0.084 A 
ATOM      4  C   LIG    1       -0.893   0.473  -0.017  0.00  0.00    +0.078 A 
ATOM      5  S   LIG    1       -2.491   1.116   0.039  0.00  0.00    -0.085 S 
ATOM      6  C   LIG    1       -3.223  -0.428   0.193  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1        0.352   1.118  -0.130  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -2.259  -1.419   0.153  0.00  0.00    +0.042 A 
ATOM      9  N   LIG    1        1.441   0.316  -0.236  0.00  0.00    -0.211 NA
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1        1.520  -3.940  -1.175  0.00  0.00    +0.066 C 
ATOM     11  C   LIG    1        2.688  -3.116  -0.710  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1        2.565  -1.797  -0.282  0.00  0.00    +0.058 A 
ATOM     13  C   LIG    1        3.779  -1.225   0.073  0.00  0.00    +0.127 A 
ATOM     14  N   LIG    1        4.981  -1.844   0.036  0.00  0.00    -0.222 NA
ATOM     15  C   LIG    1        4.977  -3.100  -0.398  0.00  0.00    +0.213 A 
ATOM     16  N   LIG    1        3.881  -3.770  -0.756  0.00  0.00    -0.219 NA
BRANCH  15  17
ATOM     17  N   LIG    1        6.179  -3.772  -0.433  0.00  0.00    -0.327 N 
ATOM     18  H   LIG    1        6.821  -3.354   0.226  0.00  0.00    +0.145 HD
ATOM     19  H   LIG    1        6.013  -4.766  -0.358  0.00  0.00    +0.145 HD
ENDBRANCH  15  17
ENDBRANCH   1  12
BRANCH   7  20
ATOM     20  N   LIG    1        0.519   2.501  -0.194  0.00  0.00    -0.310 N 
ATOM     21  C   LIG    1        1.829   2.966  -0.683  0.00  0.00    +0.134 C 
ATOM     22  C   LIG    1        1.858   4.502  -0.665  0.00  0.00    +0.178 C 
ATOM     23  O   LIG    1        1.685   5.068   0.645  0.00  0.00    -0.377 OA
ATOM     24  C   LIG    1        1.046   4.176   1.569  0.00  0.00    +0.178 C 
ATOM     25  C   LIG    1       -0.035   3.290   0.925  0.00  0.00    +0.134 C 
ENDBRANCH   7  20
BRANCH   6  26
ATOM     26  C   LIG    1       -4.729  -0.586   0.291  0.00  0.00    +0.091 C 
ATOM     27  C   LIG    1       -5.393   0.408   1.248  0.00  0.00    +0.047 C 
ATOM     28  C   LIG    1       -5.376  -0.525  -1.093  0.00  0.00    +0.047 C 
BRANCH  26  29
ATOM     29  O   LIG    1       -4.972  -1.900   0.811  0.00  0.00    -0.384 OA
ATOM     30  H   LIG    1       -4.630  -1.918   1.721  0.00  0.00    +0.211 HD
ENDBRANCH  26  29
ENDBRANCH   6  26
TORSDOF 5