REMARK  Name = BDB061022
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.264  -3.068   2.791  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        0.206  -2.181   2.196  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1        0.361  -0.795   2.018  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1       -0.686  -0.019   1.489  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -1.879  -0.612   1.086  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -2.032  -1.991   1.242  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1       -1.004  -2.765   1.789  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1       -2.950   0.097   0.514  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1       -3.793  -0.429   0.289  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1       -3.019   1.445   0.201  0.00  0.00    +0.239 C 
ATOM     11  O   LIG    1       -2.160   2.286   0.456  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1       -4.375   1.853  -0.382  0.00  0.00    +0.243 C 
BRANCH  12  13
ATOM     13  N   LIG    1       -4.977   0.785  -1.188  0.00  0.00    -0.219 N 
ATOM     14  C   LIG    1       -4.759   0.770  -2.566  0.00  0.00    +0.288 A 
ATOM     15  O   LIG    1       -4.048   1.595  -3.135  0.00  0.00    -0.265 OA
ATOM     16  C   LIG    1       -5.445  -0.314  -3.327  0.00  0.00    +0.126 A 
ATOM     17 CL   LIG    1       -5.230  -0.328  -5.041  0.00  0.00    -0.076 Cl
ATOM     18  C   LIG    1       -6.186  -1.215  -2.682  0.00  0.00    +0.084 A 
ATOM     19 CL   LIG    1       -7.035  -2.521  -3.401  0.00  0.00    -0.080 Cl
ATOM     20  C   LIG    1       -6.265  -1.093  -1.221  0.00  0.00    +0.154 A 
ATOM     21  N   LIG    1       -5.696  -0.175  -0.507  0.00  0.00    -0.175 NA
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1        1.871   0.057   2.449  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1        2.989  -0.845   2.284  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        1.625   0.753   3.691  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        2.038   1.236   1.268  0.00  0.00    -0.190 NA
ATOM     26  H   LIG    1        1.651   2.146   1.512  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        2.173   0.863  -0.145  0.00  0.00    +0.110 C 
BRANCH  27  28
ATOM     28  C   LIG    1        3.188   1.773  -0.847  0.00  0.00    +0.053 C 
BRANCH  28  29
ATOM     29  C   LIG    1        4.619   1.349  -0.647  0.00  0.00    -0.028 A 
ATOM     30  C   LIG    1        5.362   0.818  -1.699  0.00  0.00    +0.114 A 
ATOM     31  N   LIG    1        6.648   0.410  -1.598  0.00  0.00    -0.263 NA
ATOM     32  C   LIG    1        7.225   0.532  -0.384  0.00  0.00    +0.111 A 
ATOM     33  C   LIG    1        6.580   1.048   0.727  0.00  0.00    +0.020 A 
ATOM     34  C   LIG    1        5.259   1.465   0.588  0.00  0.00    +0.006 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8