REMARK  Name = BDB061044
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.050  -3.620  -0.228  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        0.800  -2.849   0.090  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1        0.762  -1.752   0.973  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1       -0.444  -1.071   1.224  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -1.626  -1.473   0.605  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -1.598  -2.579  -0.249  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1       -0.403  -3.258  -0.503  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1       -2.866  -0.835   0.779  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1       -3.666  -1.234   0.294  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1       -3.152   0.315   1.505  0.00  0.00    +0.242 C 
ATOM     11  O   LIG    1       -2.359   0.932   2.209  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1       -4.657   0.653   1.478  0.00  0.00    +0.194 C 
ATOM     13  C   LIG    1       -4.965   2.045   2.022  0.00  0.00    +0.043 C 
BRANCH  12  14
ATOM     14  N   LIG    1       -5.222   0.391   0.136  0.00  0.00    -0.218 N 
ATOM     15  C   LIG    1       -4.978   1.262  -0.923  0.00  0.00    +0.269 A 
ATOM     16  O   LIG    1       -4.274   2.264  -0.867  0.00  0.00    -0.266 OA
ATOM     17  C   LIG    1       -5.620   0.931  -2.211  0.00  0.00    +0.093 A 
ATOM     18  C   LIG    1       -6.340  -0.179  -2.332  0.00  0.00    +0.066 A 
ATOM     19 CL   LIG    1       -7.114  -0.653  -3.779  0.00  0.00    -0.082 Cl
ATOM     20  C   LIG    1       -6.444  -1.047  -1.154  0.00  0.00    +0.153 A 
ATOM     21  N   LIG    1       -5.916  -0.802   0.003  0.00  0.00    -0.174 NA
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1        2.222  -1.178   1.831  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1        1.833  -0.222   2.844  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        3.031  -2.329   2.169  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        3.020  -0.351   0.613  0.00  0.00    -0.190 NA
ATOM     26  H   LIG    1        4.024  -0.565   0.560  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        2.674   1.059   0.377  0.00  0.00    +0.112 C 
BRANCH  27  28
ATOM     28  C   LIG    1        3.421   1.584  -0.852  0.00  0.00    +0.072 C 
BRANCH  28  29
ATOM     29  C   LIG    1        4.908   1.711  -0.609  0.00  0.00    +0.043 A 
ATOM     30  N   LIG    1        5.580   0.575  -0.286  0.00  0.00    -0.260 NA
ATOM     31  C   LIG    1        6.911   0.678  -0.072  0.00  0.00    +0.111 A 
ATOM     32  C   LIG    1        7.615   1.865  -0.168  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        6.916   3.017  -0.506  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        5.544   2.943  -0.733  0.00  0.00    +0.023 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8