REMARK  Name = BDB004056
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.258  -0.440   1.010  0.00  0.00    +0.221 A 
ATOM      2  N   LIG    1        1.544  -0.413   0.628  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1        2.490  -0.756   1.520  0.00  0.00    +0.128 A 
ATOM      4  C   LIG    1        2.161  -1.111   2.812  0.00  0.00    +0.063 A 
ATOM      5  C   LIG    1        0.826  -1.103   3.123  0.00  0.00    +0.118 A 
ATOM      6  N   LIG    1       -0.134  -0.776   2.244  0.00  0.00    -0.223 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1       -0.650  -0.081   0.016  0.00  0.00    -0.284 N 
ATOM      8  H   LIG    1       -0.135   0.095  -0.835  0.00  0.00    +0.155 HD
BRANCH   7  12
ATOM      9  C   LIG    1       -4.843   0.131  -0.330  0.00  0.00    +0.105 A 
ATOM     10  C   LIG    1       -4.287  -0.340   0.858  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1       -2.895  -0.418   0.987  0.00  0.00    +0.025 A 
ATOM     12  C   LIG    1       -2.045  -0.049  -0.063  0.00  0.00    +0.034 A 
ATOM     13  C   LIG    1       -2.636   0.417  -1.252  0.00  0.00    +0.025 A 
ATOM     14  C   LIG    1       -4.025   0.503  -1.394  0.00  0.00    +0.030 A 
BRANCH   9  15
ATOM     15  S   LIG    1       -6.605   0.235  -0.482  0.00  0.00    +0.056 S 
ATOM     16  O   LIG    1       -6.935   0.469  -1.869  0.00  0.00    -0.153 OA
ATOM     17  O   LIG    1       -7.196  -0.832   0.290  0.00  0.00    -0.153 OA
BRANCH  15  18
ATOM     18  N   LIG    1       -6.925   1.689   0.306  0.00  0.00    -0.204 NA
ATOM     19  H   LIG    1       -7.300   2.355  -0.372  0.00  0.00    +0.144 HD
ATOM     20  H   LIG    1       -6.116   2.064   0.801  0.00  0.00    +0.144 HD
ENDBRANCH  15  18
ENDBRANCH   9  15
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  21
ATOM     21  N   LIG    1        3.861  -0.742   1.173  0.00  0.00    -0.298 N 
ATOM     22  H   LIG    1        4.306  -1.611   1.461  0.00  0.00    +0.154 HD
BRANCH  21  23
ATOM     23  C   LIG    1        4.460  -0.256  -0.017  0.00  0.00    +0.051 A 
ATOM     24  C   LIG    1        5.654  -0.831  -0.499  0.00  0.00    +0.062 A 
ATOM     25 CL   LIG    1        6.363  -2.189   0.309  0.00  0.00    -0.082 Cl
ATOM     26  C   LIG    1        6.291  -0.336  -1.641  0.00  0.00    +0.022 A 
ATOM     27  C   LIG    1        5.755   0.759  -2.314  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        4.592   1.360  -1.840  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        3.957   0.862  -0.697  0.00  0.00    +0.025 A 
ENDBRANCH  21  23
ENDBRANCH   3  21
TORSDOF 6