REMARK  Name = BDB030021
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.984   0.923   1.361  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        0.796   1.849   0.965  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        2.160   0.255   1.075  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        2.265  -0.960   1.237  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        3.303   1.049   0.551  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        3.231   2.425   0.341  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        2.095   3.092   0.604  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        4.336   3.120  -0.147  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        4.250   4.821  -0.404  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        5.523   2.446  -0.431  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        5.620   1.061  -0.232  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        4.502   0.372   0.262  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.871   0.385  -0.539  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        7.999   1.058  -0.954  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        8.917   0.136  -1.137  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        8.430  -1.106  -0.859  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        9.162  -2.343  -0.957  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        7.124  -0.969  -0.474  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.256   0.037   1.545  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.031  -0.955   1.596  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.409   0.216   0.291  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.237  -0.917  -0.589  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.296   1.581  -0.182  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.922   0.016   1.226  0.00  0.00    +0.190 C 
BRANCH  24  27
ATOM     25  C   LIG    1       -6.675  -0.716   0.407  0.00  0.00    +0.054 C 
ATOM     26  C   LIG    1       -5.355  -0.601   1.192  0.00  0.00    +0.023 C 
ATOM     27  C   LIG    1       -4.172  -0.099   0.340  0.00  0.00    +0.013 C 
ATOM     28  C   LIG    1       -4.534   1.237  -0.330  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1       -5.842   1.162  -1.115  0.00  0.00    +0.002 C 
ATOM     30  C   LIG    1       -6.991   0.634  -0.259  0.00  0.00    +0.019 C 
BRANCH  25  32
ATOM     31  C   LIG    1       -6.654  -3.113  -0.079  0.00  0.00    +0.101 C 
ATOM     32  N   LIG    1       -6.666  -1.763  -0.622  0.00  0.00    -0.316 NA
ATOM     33  H   LIG    1       -5.884  -1.643  -1.263  0.00  0.00    +0.122 HD
ENDBRANCH  25  32
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 7