REMARK  Name = BDB044953
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.446   1.151  -0.649  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1       -0.451   0.273  -0.846  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1        0.457   0.119   0.131  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1        0.357   0.803   1.318  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1       -0.699   1.670   1.411  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1       -0.952   2.589   2.838  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1       -1.611   1.879   0.456  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1        1.460  -0.822  -0.113  0.00  0.00    -0.299 N 
ATOM      9  H   LIG    1        1.301  -1.244  -1.025  0.00  0.00    +0.154 HD
BRANCH   8  10
ATOM     10  C   LIG    1        2.809  -0.883   0.280  0.00  0.00    +0.032 A 
ATOM     11  C   LIG    1        3.515   0.201   0.808  0.00  0.00    +0.023 A 
ATOM     12  C   LIG    1        4.851   0.066   1.206  0.00  0.00    +0.006 A 
ATOM     13  C   LIG    1        5.513  -1.162   1.085  0.00  0.00    -0.043 A 
ATOM     14  C   LIG    1        4.811  -2.251   0.559  0.00  0.00    +0.006 A 
ATOM     15  C   LIG    1        3.477  -2.110   0.163  0.00  0.00    +0.023 A 
BRANCH  13  16
ATOM     16  C   LIG    1        6.954  -1.309   1.518  0.00  0.00    +0.070 C 
BRANCH  16  17
ATOM     17  C   LIG    1        7.932  -0.495   0.701  0.00  0.00    -0.043 A 
ATOM     18  C   LIG    1        8.642   0.564   1.286  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1        9.547   1.312   0.532  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        9.753   1.011  -0.813  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        9.055  -0.039  -1.405  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        8.150  -0.789  -0.653  0.00  0.00    +0.004 A 
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  23
ATOM     23  S   LIG    1       -2.594   1.352  -1.982  0.00  0.00    -0.071 S 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.137   1.707  -1.046  0.00  0.00    +0.162 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.217   2.252  -1.962  0.00  0.00    +0.318 C 
ATOM     26  O   LIG    1       -6.064   3.072  -1.634  0.00  0.00    -0.250 OA
BRANCH  25  27
ATOM     27  O   LIG    1       -5.263   1.720  -3.199  0.00  0.00    -0.480 OA
ATOM     28  H   LIG    1       -6.016   2.173  -3.631  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  24  25
BRANCH  24  29
ATOM     29  C   LIG    1       -4.666   0.527  -0.208  0.00  0.00    +0.026 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -5.026  -0.761  -0.966  0.00  0.00    +0.002 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -6.481  -0.838  -1.451  0.00  0.00    +0.000 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -7.410  -1.637  -0.528  0.00  0.00    -0.000 C 
BRANCH  32  34
ATOM     33  C   LIG    1       -8.466   0.282   0.772  0.00  0.00    +0.004 C 
ATOM     34  C   LIG    1       -7.681  -1.018   0.843  0.00  0.00    -0.003 C 
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  24  29
ENDBRANCH  23  24
ENDBRANCH   1  23
TORSDOF 13