REMARK  Name = BDB049590
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.960  -0.828   0.128  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1       -1.528  -2.027  -0.290  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -2.264  -1.732  -1.446  0.00  0.00    +0.003 A 
ATOM      4  C   LIG    1       -2.968  -2.757  -2.111  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -2.924  -4.056  -1.607  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1       -2.197  -4.348  -0.462  0.00  0.00    +0.022 A 
ATOM      7 CL   LIG    1       -3.780  -5.311  -2.418  0.00  0.00    -0.084 Cl
ATOM      8  C   LIG    1       -2.113  -0.349  -1.711  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1       -1.492  -3.344   0.213  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -1.297   0.205  -0.741  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  11
ATOM     11  S   LIG    1        0.189  -0.688   1.402  0.00  0.00    +0.085 S 
ATOM     12  O   LIG    1       -0.110   0.571   2.058  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1        0.209  -1.933   2.139  0.00  0.00    -0.148 OA
BRANCH  11  20
ATOM     14  C   LIG    1        5.690   1.112  -0.647  0.00  0.00    +0.286 A 
ATOM     15  O   LIG    1        4.749   1.538   0.243  0.00  0.00    -0.425 OA
ATOM     16  C   LIG    1        3.773   0.589   0.160  0.00  0.00    +0.159 A 
ATOM     17  C   LIG    1        4.185  -0.357  -0.765  0.00  0.00    +0.111 A 
ATOM     18  C   LIG    1        3.355  -1.454  -1.034  0.00  0.00    +0.033 A 
ATOM     19  C   LIG    1        2.130  -1.541  -0.354  0.00  0.00    +0.031 A 
ATOM     20  C   LIG    1        1.751  -0.547   0.565  0.00  0.00    +0.115 A 
ATOM     21  C   LIG    1        2.575   0.550   0.861  0.00  0.00    +0.077 A 
ATOM     22  N   LIG    1        5.413  -0.011  -1.265  0.00  0.00    -0.196 NA
BRANCH  14  23
ATOM     23  N   LIG    1        6.778   1.874  -0.762  0.00  0.00    -0.313 N 
ATOM     24  H   LIG    1        6.989   2.478   0.022  0.00  0.00    +0.147 HD
ATOM     25  H   LIG    1        7.591   1.412  -1.153  0.00  0.00    +0.147 HD
ENDBRANCH  14  23
ENDBRANCH  11  20
ENDBRANCH   1  11
BRANCH  10  26
ATOM     26  C   LIG    1       -0.851   1.637  -0.662  0.00  0.00    +0.056 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -2.002   2.601  -0.359  0.00  0.00    +0.017 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -2.548   2.472   1.063  0.00  0.00    +0.121 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.687   3.426   1.300  0.00  0.00    +0.305 C 
ATOM     30  O   LIG    1       -4.119   4.270   0.534  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -4.231   3.268   2.522  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1       -4.944   3.939   2.557  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  10  26
TORSDOF 8