REMARK  Name = BDB040422
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.321  -1.682  -0.790  0.00  0.00    +0.223 C 
ATOM      2  N   LIG    1       -1.045  -0.358  -1.060  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -1.370   0.358  -0.424  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -0.959  -2.594  -1.530  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -1.133  -1.561   1.680  0.00  0.00    +0.025 C 
ATOM      6  C   LIG    1       -2.099  -1.925   0.531  0.00  0.00    +0.066 C 
ATOM      7  C   LIG    1       -2.432  -3.426   0.666  0.00  0.00    +0.025 C 
BRANCH   6   8
ATOM      8  C   LIG    1       -3.422  -1.132   0.539  0.00  0.00    -0.033 A 
ATOM      9  C   LIG    1       -3.803  -0.302   1.608  0.00  0.00    +0.006 A 
ATOM     10  C   LIG    1       -5.001   0.418   1.568  0.00  0.00    +0.029 A 
ATOM     11  C   LIG    1       -5.839   0.306   0.457  0.00  0.00    +0.105 A 
ATOM     12  C   LIG    1       -5.488  -0.509  -0.616  0.00  0.00    +0.029 A 
ATOM     13  C   LIG    1       -4.291  -1.227  -0.568  0.00  0.00    +0.006 A 
BRANCH  11  14
ATOM     14  S   LIG    1       -7.340   1.247   0.405  0.00  0.00    +0.056 S 
ATOM     15  O   LIG    1       -7.876   1.183  -0.935  0.00  0.00    -0.153 OA
ATOM     16  O   LIG    1       -7.116   2.496   1.094  0.00  0.00    -0.153 OA
BRANCH  14  17
ATOM     17  N   LIG    1       -8.368   0.302   1.347  0.00  0.00    -0.204 NA
ATOM     18  H   LIG    1       -7.892  -0.465   1.820  0.00  0.00    +0.144 HD
ATOM     19  H   LIG    1       -9.133  -0.031   0.758  0.00  0.00    +0.144 HD
ENDBRANCH  14  17
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  20
ATOM     20  C   LIG    1       -0.270   0.057  -2.204  0.00  0.00    +0.139 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.123   0.439  -1.780  0.00  0.00    -0.029 A 
ATOM     22  C   LIG    1        2.124  -0.537  -1.681  0.00  0.00    +0.025 A 
ATOM     23  C   LIG    1        3.420  -0.200  -1.270  0.00  0.00    +0.045 A 
ATOM     24 CL   LIG    1        4.567  -1.489  -1.185  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1        3.744   1.128  -0.937  0.00  0.00    -0.017 A 
ATOM     26  C   LIG    1        2.724   2.096  -1.021  0.00  0.00    +0.006 A 
ATOM     27  C   LIG    1        1.434   1.758  -1.436  0.00  0.00    +0.005 A 
BRANCH  25  28
ATOM     28  C   LIG    1        5.121   1.585  -0.476  0.00  0.00    +0.107 C 
ATOM     29  C   LIG    1        6.244   1.227  -1.447  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1        6.122   1.283  -2.670  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1        7.462   0.923  -0.888  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1        8.201   0.712  -1.545  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1        7.866   1.155   0.402  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1        9.050   1.082   0.718  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1        6.802   1.605   1.373  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1        5.427   1.114   0.951  0.00  0.00    +0.027 C 
ENDBRANCH  25  28
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 7