REMARK  Name = BDB048622
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.150  -0.227  -1.946  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -3.298   0.200  -0.775  0.00  0.00    -0.039 A 
ATOM      3  C   LIG    1       -3.817   0.808   0.415  0.00  0.00    -0.004 A 
ATOM      4  C   LIG    1       -2.896   1.146   1.416  0.00  0.00    +0.023 A 
ATOM      5  S   LIG    1       -3.652   1.855   2.788  0.00  0.00    -0.096 S 
ATOM      6  C   LIG    1       -5.189   1.735   2.088  0.00  0.00    +0.050 A 
ATOM      7  C   LIG    1       -1.513   0.918   1.280  0.00  0.00    +0.061 A 
ATOM      8  C   LIG    1       -1.018   0.338   0.118  0.00  0.00    +0.122 A 
ATOM      9  C   LIG    1       -5.173   1.170   0.826  0.00  0.00    -0.022 A 
ATOM     10  C   LIG    1       -1.901  -0.013  -0.893  0.00  0.00    +0.049 A 
ENDROOT
BRANCH   8  11
ATOM     11  O   LIG    1        0.339   0.171   0.103  0.00  0.00    -0.486 OA
BRANCH  11  12
ATOM     12  C   LIG    1        0.915  -0.441  -1.058  0.00  0.00    +0.287 C 
BRANCH  12  13
ATOM     13  C   LIG    1        2.397  -0.573  -0.931  0.00  0.00    +0.121 A 
ATOM     14  N   LIG    1        3.119  -1.039  -1.959  0.00  0.00    -0.079 NA
ATOM     15  O   LIG    1        4.432  -1.040  -1.524  0.00  0.00    -0.354 OA
ATOM     16  C   LIG    1        4.500  -0.580  -0.241  0.00  0.00    +0.168 A 
ATOM     17  C   LIG    1        3.226  -0.272   0.176  0.00  0.00    +0.079 A 
BRANCH  16  18
ATOM     18  C   LIG    1        5.827  -0.521   0.364  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1        6.973  -0.920  -0.344  0.00  0.00    +0.013 A 
ATOM     20  C   LIG    1        8.241  -0.860   0.244  0.00  0.00    +0.021 A 
ATOM     21  C   LIG    1        8.377  -0.400   1.550  0.00  0.00    +0.041 A 
ATOM     22 CL   LIG    1        9.934  -0.325   2.276  0.00  0.00    -0.084 Cl
ATOM     23  C   LIG    1        7.256   0.001   2.272  0.00  0.00    +0.021 A 
ATOM     24  C   LIG    1        5.989  -0.060   1.681  0.00  0.00    +0.013 A 
ENDBRANCH  16  18
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   8  11
BRANCH   9  25
ATOM     25  C   LIG    1       -6.437   0.989   0.029  0.00  0.00    +0.156 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -7.026  -0.396   0.163  0.00  0.00    +0.309 C 
ATOM     27  O   LIG    1       -6.704  -1.287   0.930  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -8.050  -0.589  -0.698  0.00  0.00    -0.480 OA
ATOM     29  H   LIG    1       -8.348  -1.502  -0.502  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH   9  25
TORSDOF 7