REMARK  Name = BDB053922
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.424   1.393  -0.533  0.00  0.00    +0.253 C 
ATOM      2  N   LIG    1        0.326   0.613  -0.214  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        0.501  -0.248   0.286  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.303   2.579  -0.829  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        2.199  -1.703  -1.230  0.00  0.00    +0.067 C 
ATOM      6  C   LIG    1        3.056  -0.604  -0.709  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1        2.699   0.708  -0.447  0.00  0.00    +0.097 A 
ATOM      8  S   LIG    1        4.090   1.593   0.028  0.00  0.00    -0.062 S 
ATOM      9  C   LIG    1        5.056   0.174  -0.084  0.00  0.00    +0.109 A 
ATOM     10  N   LIG    1        4.390  -0.899  -0.469  0.00  0.00    -0.243 NA
BRANCH   9  11
ATOM     11  C   LIG    1        6.501   0.172   0.231  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1        7.203  -1.046   0.174  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        8.571  -1.114   0.462  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1        9.259   0.042   0.810  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       10.940  -0.034   1.165  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1        8.592   1.262   0.873  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        7.222   1.326   0.585  0.00  0.00    +0.012 A 
ENDBRANCH   9  11
ENDBRANCH   1   7
BRANCH   2  18
ATOM     18  C   LIG    1       -1.015   1.189  -0.116  0.00  0.00    +0.090 C 
ATOM     19  C   LIG    1       -2.103   0.115  -0.340  0.00  0.00    +0.127 C 
ATOM     20  N   LIG    1       -3.453   0.681  -0.143  0.00  0.00    -0.328 N 
ATOM     21  C   LIG    1       -3.659   1.298   1.176  0.00  0.00    +0.105 C 
ATOM     22  C   LIG    1       -2.629   2.406   1.391  0.00  0.00    +0.021 C 
ATOM     23  C   LIG    1       -1.206   1.876   1.244  0.00  0.00    +0.025 C 
BRANCH  20  24
ATOM     24  C   LIG    1       -4.476  -0.146  -0.641  0.00  0.00    +0.031 A 
ATOM     25  C   LIG    1       -5.463  -0.732   0.167  0.00  0.00    +0.038 A 
ATOM     26  C   LIG    1       -6.466  -1.546  -0.384  0.00  0.00    +0.061 A 
ATOM     27  C   LIG    1       -6.499  -1.780  -1.761  0.00  0.00    +0.015 A 
ATOM     28  C   LIG    1       -5.538  -1.200  -2.582  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1       -4.544  -0.393  -2.024  0.00  0.00    +0.023 A 
BRANCH  26  30
ATOM     30  C   LIG    1       -7.511  -2.180   0.457  0.00  0.00    +0.337 C 
ATOM     31  O   LIG    1       -8.407  -2.900   0.059  0.00  0.00    -0.245 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -7.385  -1.886   1.764  0.00  0.00    -0.477 OA
ATOM     33  H   LIG    1       -8.135  -2.362   2.180  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  26  30
ENDBRANCH  20  24
ENDBRANCH   2  18
TORSDOF 6