REMARK  Name = BDB061042
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.647   1.111   3.209  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -0.525   1.049   2.211  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1       -0.648   1.467   0.875  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1        0.454   1.416   0.003  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1        1.693   0.938   0.439  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        1.819   0.519   1.762  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1        0.727   0.580   2.636  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1        2.744   0.921  -0.502  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1        2.515   1.276  -1.423  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1        4.041   0.450  -0.318  0.00  0.00    +0.239 C 
ATOM     11  O   LIG    1        4.482  -0.050   0.713  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1        4.893   0.643  -1.581  0.00  0.00    +0.243 C 
BRANCH  12  13
ATOM     13  N   LIG    1        6.203   0.029  -1.442  0.00  0.00    -0.220 N 
ATOM     14  C   LIG    1        6.325  -1.339  -1.653  0.00  0.00    +0.269 A 
ATOM     15  O   LIG    1        5.413  -2.066  -2.041  0.00  0.00    -0.266 OA
ATOM     16  C   LIG    1        7.652  -1.929  -1.397  0.00  0.00    +0.093 A 
ATOM     17  C   LIG    1        8.653  -1.151  -0.995  0.00  0.00    +0.066 A 
ATOM     18 CL   LIG    1       10.228  -1.732  -0.672  0.00  0.00    -0.082 Cl
ATOM     19  C   LIG    1        8.380   0.283  -0.836  0.00  0.00    +0.153 A 
ATOM     20  N   LIG    1        7.238   0.854  -1.046  0.00  0.00    -0.175 NA
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  21
ATOM     21  S   LIG    1       -2.185   2.091   0.215  0.00  0.00    +0.059 S 
ATOM     22  O   LIG    1       -1.972   2.465  -1.168  0.00  0.00    -0.153 OA
ATOM     23  O   LIG    1       -2.731   3.030   1.169  0.00  0.00    -0.153 OA
BRANCH  21  24
ATOM     24  N   LIG    1       -3.151   0.728   0.234  0.00  0.00    -0.190 NA
ATOM     25  H   LIG    1       -4.098   0.898   0.600  0.00  0.00    +0.148 HD
BRANCH  24  26
ATOM     26  C   LIG    1       -3.103  -0.202  -0.902  0.00  0.00    +0.112 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -3.893  -1.474  -0.575  0.00  0.00    +0.072 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -5.387  -1.249  -0.487  0.00  0.00    +0.043 A 
ATOM     29  N   LIG    1       -5.820  -0.151   0.186  0.00  0.00    -0.260 NA
ATOM     30  C   LIG    1       -7.156   0.030   0.292  0.00  0.00    +0.111 A 
ATOM     31  C   LIG    1       -8.094  -0.842  -0.231  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1       -7.638  -1.970  -0.900  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1       -6.268  -2.183  -1.028  0.00  0.00    +0.023 A 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  21  24
ENDBRANCH   3  21
TORSDOF 8