REMARK  Name = BDB061021
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.985  -1.003   2.864  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        0.793  -0.569   2.060  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1        0.757   0.579   1.252  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1       -0.426   0.938   0.573  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -1.578   0.153   0.663  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -1.538  -0.997   1.444  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1       -0.373  -1.349   2.136  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1       -2.716   0.593  -0.046  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1       -2.620   1.476  -0.532  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1       -3.955  -0.037  -0.133  0.00  0.00    +0.239 C 
ATOM     11  O   LIG    1       -4.249  -1.115   0.376  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1       -4.944   0.779  -0.978  0.00  0.00    +0.243 C 
BRANCH  12  13
ATOM     13  N   LIG    1       -6.247   0.131  -1.037  0.00  0.00    -0.219 N 
ATOM     14  C   LIG    1       -7.131   0.310   0.025  0.00  0.00    +0.288 A 
ATOM     15  O   LIG    1       -6.903   1.082   0.955  0.00  0.00    -0.265 OA
ATOM     16  C   LIG    1       -8.391  -0.483  -0.034  0.00  0.00    +0.126 A 
ATOM     17 CL   LIG    1       -9.508  -0.284   1.269  0.00  0.00    -0.076 Cl
ATOM     18  C   LIG    1       -8.615  -1.300  -1.064  0.00  0.00    +0.084 A 
ATOM     19 CL   LIG    1      -10.008  -2.277  -1.288  0.00  0.00    -0.080 Cl
ATOM     20  C   LIG    1       -7.585  -1.359  -2.108  0.00  0.00    +0.154 A 
ATOM     21  N   LIG    1       -6.476  -0.694  -2.114  0.00  0.00    -0.175 NA
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1        2.142   1.684   1.033  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1        3.216   1.343   1.935  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        1.616   3.031   0.971  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        2.647   1.331  -0.523  0.00  0.00    -0.190 NA
ATOM     26  H   LIG    1        2.321   1.974  -1.241  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        3.076  -0.022  -0.895  0.00  0.00    +0.112 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.340   0.033  -1.753  0.00  0.00    +0.072 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.595   0.039  -0.919  0.00  0.00    +0.043 A 
ATOM     30  N   LIG    1        6.266  -1.137  -0.828  0.00  0.00    -0.260 NA
ATOM     31  C   LIG    1        7.383  -1.155  -0.068  0.00  0.00    +0.111 A 
ATOM     32  C   LIG    1        7.871  -0.053   0.613  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        7.171   1.141   0.511  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        6.017   1.193  -0.266  0.00  0.00    +0.023 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8