REMARK  Name = BDB002978
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.047   1.442  -1.220  0.00  0.00    +0.123 C 
ATOM      2  C   LIG    1        0.115   2.502  -2.297  0.00  0.00    +0.212 C 
ATOM      3  O   LIG    1       -0.753   2.612  -3.161  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1        1.265   3.406  -2.312  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1        2.079   3.482  -1.198  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        3.159   4.375  -1.179  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        3.419   5.180  -2.289  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        2.597   5.102  -3.413  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        1.786   2.653  -0.023  0.00  0.00    +0.213 C 
ATOM     10  O   LIG    1        2.262   2.990   1.058  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1        1.516   4.220  -3.425  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        0.923   1.417  -0.180  0.00  0.00    +0.149 C 
ENDROOT
BRANCH   1  15
ATOM     13  N   LIG    1       -2.540  -0.933  -0.721  0.00  0.00    -0.338 N 
ATOM     14  C   LIG    1       -1.655  -0.041  -0.242  0.00  0.00    +0.181 A 
ATOM     15  N   LIG    1       -0.977   0.487  -1.276  0.00  0.00    -0.302 N 
ATOM     16  C   LIG    1       -1.455  -0.092  -2.446  0.00  0.00    +0.110 A 
ATOM     17  C   LIG    1       -2.418  -0.995  -2.092  0.00  0.00    +0.105 A 
BRANCH  13  18
ATOM     18  C   LIG    1       -3.340  -1.805   0.133  0.00  0.00    +0.122 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -4.677  -1.151   0.468  0.00  0.00    +0.021 C 
BRANCH  19  21
ATOM     20  C   LIG    1       -5.086  -2.382   2.663  0.00  0.00    +0.004 C 
ATOM     21  C   LIG    1       -5.610  -2.056   1.273  0.00  0.00    -0.002 C 
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH  13  18
ENDBRANCH   1  15
BRANCH  12  22
ATOM     22  N   LIG    1        1.260   0.521   0.800  0.00  0.00    -0.092 NA
BRANCH  22  23
ATOM     23  S   LIG    1        1.172  -1.028   0.430  0.00  0.00    +0.092 S 
ATOM     24  O   LIG    1        1.402  -1.357  -0.975  0.00  0.00    -0.148 OA
ATOM     25  O   LIG    1        0.029  -1.718   1.027  0.00  0.00    -0.148 OA
BRANCH  23  26
ATOM     26  C   LIG    1        2.578  -1.804   1.260  0.00  0.00    +0.110 A 
ATOM     27  C   LIG    1        2.438  -2.241   2.580  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1        3.521  -2.852   3.215  0.00  0.00    +0.022 A 
ATOM     29  C   LIG    1        4.723  -3.023   2.526  0.00  0.00    +0.041 A 
ATOM     30 CL   LIG    1        6.055  -3.779   3.312  0.00  0.00    -0.084 Cl
ATOM     31  C   LIG    1        4.855  -2.591   1.204  0.00  0.00    +0.022 A 
ATOM     32  C   LIG    1        3.777  -1.979   0.564  0.00  0.00    +0.030 A 
ENDBRANCH  23  26
ENDBRANCH  22  23
ENDBRANCH  12  22
TORSDOF 7