REMARK  Name = BDB059599
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.368  -1.113   0.357  0.00  0.00    +0.080 A 
ATOM      2  C   LIG    1       -0.086  -0.564   0.488  0.00  0.00    +0.151 A 
ATOM      3  C   LIG    1        0.129   0.779   0.170  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1       -0.927   1.562  -0.312  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -2.231   1.050  -0.478  0.00  0.00    -0.025 A 
ATOM      6  C   LIG    1       -2.414  -0.310  -0.136  0.00  0.00    +0.022 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -3.153  -4.268   1.483  0.00  0.00    +0.128 C 
ATOM      8  N   LIG    1       -2.883  -2.927   1.026  0.00  0.00    -0.314 N 
ATOM      9  H   LIG    1       -3.574  -2.221   1.236  0.00  0.00    +0.149 HD
ATOM     10  C   LIG    1       -1.595  -2.541   0.719  0.00  0.00    +0.247 C 
ATOM     11  O   LIG    1       -0.630  -3.300   0.775  0.00  0.00    -0.270 OA
ENDBRANCH   1  10
BRANCH   5  12
ATOM     12  C   LIG    1       -3.438   1.950  -1.044  0.00  0.00    +0.082 C 
ATOM     13  C   LIG    1       -3.445   3.475  -0.664  0.00  0.00    +0.026 C 
ATOM     14  C   LIG    1       -4.971   3.386  -0.487  0.00  0.00    +0.004 C 
ATOM     15  C   LIG    1       -4.795   1.875  -0.253  0.00  0.00    +0.026 C 
BRANCH  12  16
ATOM     16  C   LIG    1       -3.590   1.705  -2.479  0.00  0.00    +0.074 C 
ATOM     17  N   LIG    1       -3.741   1.512  -3.613  0.00  0.00    -0.196 NA
ENDBRANCH  12  16
ENDBRANCH   5  12
BRANCH   2  18
ATOM     18  O   LIG    1        0.978  -1.299   0.949  0.00  0.00    -0.504 OA
ATOM     19  H   LIG    1        0.713  -2.246   0.975  0.00  0.00    +0.292 HD
ENDBRANCH   2  18
BRANCH   3  20
ATOM     20  N   LIG    1        1.426   1.368   0.235  0.00  0.00    -0.213 N 
ATOM     21  H   LIG    1        1.513   2.329   0.555  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        2.501   1.052  -1.029  0.00  0.00    +0.076 S 
ATOM     23  O   LIG    1        3.371   2.208  -1.123  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        1.745   0.624  -2.189  0.00  0.00    -0.150 OA
BRANCH  22  25
ATOM     25  C   LIG    1        3.478  -0.304  -0.456  0.00  0.00    +0.151 A 
ATOM     26  C   LIG    1        4.309  -0.162   0.659  0.00  0.00    +0.147 A 
ATOM     27  C   LIG    1        5.063  -1.254   1.101  0.00  0.00    +0.049 A 
ATOM     28  C   LIG    1        5.018  -2.465   0.408  0.00  0.00    +0.019 A 
ATOM     29  C   LIG    1        4.208  -2.588  -0.721  0.00  0.00    +0.020 A 
ATOM     30 BR   LIG    1        4.149  -4.230  -1.655  0.00  0.00    -0.050 Br
ATOM     31  C   LIG    1        3.437  -1.515  -1.161  0.00  0.00    +0.047 A 
BRANCH  26  32
ATOM     32  O   LIG    1        4.331   1.006   1.371  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1        5.605   1.648   1.281  0.00  0.00    +0.277 C 
ENDBRANCH  26  32
ENDBRANCH  22  25
ENDBRANCH  20  22
ENDBRANCH   3  20
TORSDOF 8