REMARK  Name = BDB013894
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.715  -1.291  -0.124  0.00  0.00    +0.160 C 
ATOM      2  C   LIG    1        0.731  -0.539   0.766  0.00  0.00    +0.240 C 
ATOM      3  O   LIG    1        1.141   0.416   1.443  0.00  0.00    -0.273 OA
ATOM      4  N   LIG    1       -0.594  -0.966   0.821  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1       -1.159  -2.129   0.170  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -0.459  -3.303  -0.187  0.00  0.00    -0.026 A 
ATOM      7  C   LIG    1       -1.170  -4.368  -0.811  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1       -2.530  -4.301  -1.087  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -3.222  -3.161  -0.742  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        0.996  -3.656   0.038  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -2.546  -2.104  -0.125  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1        1.958  -2.616   0.564  0.00  0.00    +0.036 C 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        3.113   0.424  -1.200  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1        2.952  -0.509  -0.192  0.00  0.00    -0.303 N 
ATOM     15  H   LIG    1        3.332  -0.237   0.708  0.00  0.00    +0.149 HD
ATOM     16  O   LIG    1        2.361   0.499  -2.171  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1        4.295   1.397  -0.982  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1        3.732   2.680  -0.372  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1        6.064   2.547  -2.236  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1        4.982   1.580  -2.274  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        4.286   1.848  -2.974  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   4  22
ATOM     22  C   LIG    1       -1.475  -0.120   1.646  0.00  0.00    +0.150 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.109   1.015   0.870  0.00  0.00    -0.015 A 
ATOM     24  C   LIG    1       -3.413   1.576   1.191  0.00  0.00    -0.005 A 
ATOM     25  C   LIG    1       -3.764   2.611   0.317  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -4.991   3.298   0.429  0.00  0.00    +0.017 A 
ATOM     27  C   LIG    1       -5.881   2.939   1.442  0.00  0.00    +0.016 A 
ATOM     28  C   LIG    1       -5.555   1.921   2.324  0.00  0.00    +0.019 A 
ATOM     29 BR   LIG    1       -6.768   1.443   3.694  0.00  0.00    -0.050 Br
ATOM     30  S   LIG    1       -2.535   2.898  -0.846  0.00  0.00    -0.096 S 
ATOM     31  C   LIG    1       -4.340   1.238   2.213  0.00  0.00    +0.024 A 
ATOM     32  C   LIG    1       -1.541   1.675  -0.205  0.00  0.00    +0.051 A 
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 5