REMARK  Name = BDB045796
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.628  -1.907  -2.155  0.00  0.00    +0.046 A 
ATOM      2  C   LIG    1       -0.687  -1.403  -2.016  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1       -1.756  -2.019  -2.693  0.00  0.00    +0.015 A 
ATOM      4  C   LIG    1       -1.535  -3.153  -3.471  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1       -0.249  -3.672  -3.584  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        0.824  -3.051  -2.937  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        3.027  -1.599  -1.450  0.00  0.00    +0.248 C 
ATOM      8  N   LIG    1        1.699  -1.229  -1.521  0.00  0.00    -0.281 N 
ATOM      9  H   LIG    1        1.427  -0.358  -1.063  0.00  0.00    +0.155 HD
ATOM     10  O   LIG    1        3.506  -2.661  -1.830  0.00  0.00    -0.270 OA
BRANCH   7  14
ATOM     11  C   LIG    1        5.705   1.192   0.449  0.00  0.00    +0.008 A 
ATOM     12  C   LIG    1        4.573   1.665  -0.224  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        3.690   0.776  -0.847  0.00  0.00    +0.014 A 
ATOM     14  C   LIG    1        3.933  -0.603  -0.801  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1        5.083  -1.074  -0.154  0.00  0.00    +0.014 A 
ATOM     16  C   LIG    1        5.963  -0.181   0.466  0.00  0.00    +0.015 A 
BRANCH  11  18
ATOM     17  C   LIG    1        6.865   1.700   2.898  0.00  0.00    +0.090 C 
ATOM     18  S   LIG    1        6.808   2.366   1.213  0.00  0.00    -0.129 S 
ENDBRANCH  11  18
ENDBRANCH   7  14
ENDBRANCH   1   8
BRANCH   2  19
ATOM     19  C   LIG    1       -0.956  -0.205  -1.158  0.00  0.00    +0.250 C 
ATOM     20  N   LIG    1       -2.152  -0.235  -0.465  0.00  0.00    -0.281 N 
ATOM     21  H   LIG    1       -2.680  -1.098  -0.491  0.00  0.00    +0.155 HD
ATOM     22  O   LIG    1       -0.092   0.665  -1.084  0.00  0.00    -0.270 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -2.690   0.776   0.360  0.00  0.00    +0.034 A 
ATOM     24  C   LIG    1       -3.867   0.471   1.059  0.00  0.00    +0.027 A 
ATOM     25  C   LIG    1       -4.492   1.421   1.886  0.00  0.00    -0.035 A 
ATOM     26  C   LIG    1       -3.915   2.690   2.009  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -2.744   2.999   1.319  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -2.135   2.047   0.497  0.00  0.00    +0.023 A 
BRANCH  25  29
ATOM     29  C   LIG    1       -5.755   1.075   2.641  0.00  0.00    +0.155 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -6.958   0.826   1.764  0.00  0.00    +0.309 C 
ATOM     31  O   LIG    1       -6.983   0.535   0.579  0.00  0.00    -0.251 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -8.113   0.902   2.461  0.00  0.00    -0.480 OA
ATOM     33  H   LIG    1       -8.805   0.712   1.792  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  25  29
ENDBRANCH  20  23
ENDBRANCH   2  19
TORSDOF 8