REMARK  Name = BDB061023
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.656   2.916   3.233  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        0.675   2.319   2.262  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1        0.498   0.932   2.101  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1       -0.448   0.431   1.189  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -1.199   1.298   0.398  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -1.021   2.676   0.547  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1       -0.094   3.180   1.465  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1       -2.145   0.866  -0.548  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1       -2.680   1.581  -1.038  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1       -2.393  -0.427  -0.981  0.00  0.00    +0.239 C 
ATOM     11  O   LIG    1       -1.729  -1.420  -0.688  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1       -3.494  -0.502  -2.043  0.00  0.00    +0.243 C 
BRANCH  12  13
ATOM     13  N   LIG    1       -4.515   0.537  -1.867  0.00  0.00    -0.219 N 
ATOM     14  C   LIG    1       -5.677   0.233  -1.155  0.00  0.00    +0.288 A 
ATOM     15  O   LIG    1       -5.875  -0.868  -0.644  0.00  0.00    -0.265 OA
ATOM     16  C   LIG    1       -6.686   1.326  -1.050  0.00  0.00    +0.126 A 
ATOM     17 CL   LIG    1       -8.153   0.963  -0.210  0.00  0.00    -0.076 Cl
ATOM     18  C   LIG    1       -6.439   2.517  -1.596  0.00  0.00    +0.084 A 
ATOM     19 CL   LIG    1       -7.488   3.874  -1.569  0.00  0.00    -0.080 Cl
ATOM     20  C   LIG    1       -5.144   2.690  -2.264  0.00  0.00    +0.154 A 
ATOM     21  N   LIG    1       -4.229   1.783  -2.389  0.00  0.00    -0.175 NA
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1        1.475  -0.232   3.036  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1        0.753  -0.501   4.259  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        2.852   0.212   3.034  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        1.431  -1.643   2.144  0.00  0.00    -0.190 NA
ATOM     26  H   LIG    1        0.949  -2.438   2.557  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        2.182  -1.770   0.897  0.00  0.00    +0.110 C 
BRANCH  27  28
ATOM     28  C   LIG    1        3.469  -2.561   1.136  0.00  0.00    +0.052 C 
BRANCH  28  29
ATOM     29  C   LIG    1        4.298  -2.660  -0.119  0.00  0.00    -0.043 A 
ATOM     30  C   LIG    1        5.289  -1.714  -0.390  0.00  0.00    +0.023 A 
ATOM     31  C   LIG    1        6.008  -1.826  -1.571  0.00  0.00    +0.111 A 
ATOM     32  N   LIG    1        5.805  -2.800  -2.487  0.00  0.00    -0.263 NA
ATOM     33  C   LIG    1        4.843  -3.703  -2.206  0.00  0.00    +0.111 A 
ATOM     34  C   LIG    1        4.071  -3.675  -1.054  0.00  0.00    +0.023 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8