REMARK  Name = BDB029887
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.462  -1.343   0.188  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1        0.171  -0.483  -0.691  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -0.335   0.252  -1.188  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.152  -2.019   1.008  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1       -4.822  -3.933  -0.035  0.00  0.00    +0.044 C 
ATOM      6  C   LIG    1       -4.027  -2.653  -0.013  0.00  0.00    -0.046 A 
ATOM      7  C   LIG    1       -2.615  -2.651   0.029  0.00  0.00    -0.035 A 
ATOM      8  C   LIG    1       -1.838  -3.944   0.065  0.00  0.00    +0.045 C 
ATOM      9  C   LIG    1       -1.943  -1.409   0.076  0.00  0.00    +0.042 A 
ATOM     10  C   LIG    1       -2.660  -0.203   0.049  0.00  0.00    +0.023 A 
ATOM     11  C   LIG    1       -4.055  -0.202  -0.029  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1       -4.725  -1.431  -0.060  0.00  0.00    +0.013 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -4.762   1.069  -0.073  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -4.122   2.271  -0.289  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -5.063   3.186  -0.253  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -6.285   2.627  -0.022  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -7.528   3.348   0.082  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -6.115   1.276   0.096  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  N   LIG    1        1.642  -0.183  -0.391  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        1.944  -0.730   0.432  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.968   1.469  -0.133  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        0.984   2.205  -0.902  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        2.107   1.661   1.292  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.562   1.659  -0.929  0.00  0.00    +0.190 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.761   1.163  -0.113  0.00  0.00    +0.012 C 
ATOM     26  C   LIG    1        4.800  -0.372   0.014  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1        6.206  -0.946   0.215  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1        7.125   0.036   0.924  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1        7.288   1.329   0.126  0.00  0.00    +0.000 C 
ATOM     30  C   LIG    1        6.069   1.677  -0.732  0.00  0.00    +0.005 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 6