REMARK  Name = BDB061046
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.794  -0.423   3.354  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -0.627  -0.032   2.491  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1       -0.700   0.939   1.478  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1        0.442   1.282   0.730  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1        1.670   0.658   0.969  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        1.746  -0.306   1.971  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1        0.614  -0.642   2.725  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1        2.761   1.063   0.171  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1        2.564   1.788  -0.507  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1        4.057   0.554   0.185  0.00  0.00    +0.239 C 
ATOM     11  O   LIG    1        4.462  -0.354   0.906  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1        4.963   1.293  -0.810  0.00  0.00    +0.243 C 
BRANCH  12  13
ATOM     13  N   LIG    1        6.242   0.619  -0.968  0.00  0.00    -0.219 N 
ATOM     14  C   LIG    1        6.312  -0.493  -1.805  0.00  0.00    +0.286 A 
ATOM     15  O   LIG    1        5.366  -0.881  -2.488  0.00  0.00    -0.265 OA
ATOM     16  C   LIG    1        7.630  -1.187  -1.828  0.00  0.00    +0.108 A 
ATOM     17 CL   LIG    1        7.804  -2.581  -2.826  0.00  0.00    -0.078 Cl
ATOM     18  C   LIG    1        8.655  -0.745  -1.099  0.00  0.00    +0.047 A 
ATOM     19  C   LIG    1        8.409   0.453  -0.294  0.00  0.00    +0.134 A 
ATOM     20  N   LIG    1        7.296   1.104  -0.225  0.00  0.00    -0.176 NA
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  21
ATOM     21  S   LIG    1       -2.219   1.791   1.089  0.00  0.00    +0.059 S 
ATOM     22  O   LIG    1       -1.952   2.746   0.034  0.00  0.00    -0.153 OA
ATOM     23  O   LIG    1       -2.831   2.200   2.333  0.00  0.00    -0.153 OA
BRANCH  21  24
ATOM     24  N   LIG    1       -3.152   0.564   0.444  0.00  0.00    -0.190 NA
ATOM     25  H   LIG    1       -4.119   0.550   0.796  0.00  0.00    +0.148 HD
BRANCH  24  26
ATOM     26  C   LIG    1       -3.025   0.240  -0.983  0.00  0.00    +0.112 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -3.796  -1.046  -1.302  0.00  0.00    +0.072 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -5.298  -0.888  -1.204  0.00  0.00    +0.043 A 
ATOM     29  N   LIG    1       -5.791  -0.207  -0.136  0.00  0.00    -0.260 NA
ATOM     30  C   LIG    1       -7.135  -0.097  -0.033  0.00  0.00    +0.111 A 
ATOM     31  C   LIG    1       -8.024  -0.646  -0.940  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1       -7.507  -1.354  -2.017  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1       -6.127  -1.484  -2.151  0.00  0.00    +0.023 A 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  21  24
ENDBRANCH   3  21
TORSDOF 8