REMARK  Name = BDB052561
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.229   0.975  -1.676  0.00  0.00    +0.195 A 
ATOM      2  N   LIG    1       -1.893  -0.186  -1.755  0.00  0.00    -0.187 NA
ATOM      3  C   LIG    1       -1.140  -1.295  -1.779  0.00  0.00    +0.222 A 
ATOM      4  C   LIG    1        0.230  -1.289  -1.742  0.00  0.00    +0.134 A 
ATOM      5  C   LIG    1        0.802  -0.047  -1.675  0.00  0.00    +0.222 A 
ATOM      6  N   LIG    1        0.105   1.099  -1.651  0.00  0.00    -0.187 NA
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1       -2.218   2.449  -1.631  0.00  0.00    -0.071 S 
BRANCH   7   8
ATOM      8  C   LIG    1       -1.037   3.605  -0.836  0.00  0.00    +0.162 C 
BRANCH   8  10
ATOM      9  C   LIG    1       -2.838   5.148   0.204  0.00  0.00    +0.005 C 
ATOM     10  C   LIG    1       -1.629   5.017  -0.716  0.00  0.00    +0.022 C 
ENDBRANCH   8  10
BRANCH   8  11
ATOM     11  C   LIG    1       -0.573   3.092   0.520  0.00  0.00    +0.318 C 
ATOM     12  O   LIG    1       -1.100   2.256   1.236  0.00  0.00    -0.250 OA
BRANCH  11  13
ATOM     13  O   LIG    1        0.565   3.697   0.929  0.00  0.00    -0.480 OA
ATOM     14  H   LIG    1        0.756   3.271   1.793  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH   8  11
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   3  15
ATOM     15  O   LIG    1       -1.740  -2.537  -1.823  0.00  0.00    -0.476 OA
BRANCH  15  16
ATOM     16  C   LIG    1       -3.173  -2.521  -1.845  0.00  0.00    +0.235 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -3.779  -2.349  -0.448  0.00  0.00    +0.076 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -3.550  -3.553   0.438  0.00  0.00    -0.044 A 
ATOM     19  C   LIG    1       -4.426  -4.646   0.391  0.00  0.00    +0.004 A 
ATOM     20  C   LIG    1       -4.208  -5.761   1.204  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -3.113  -5.794   2.066  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1       -2.233  -4.714   2.115  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -2.450  -3.599   1.304  0.00  0.00    +0.004 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
BRANCH   5  24
ATOM     24  O   LIG    1        2.181  -0.012  -1.624  0.00  0.00    -0.476 OA
BRANCH  24  25
ATOM     25  C   LIG    1        2.716   1.305  -1.445  0.00  0.00    +0.235 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.242   1.218  -1.318  0.00  0.00    +0.076 C 
BRANCH  26  27
ATOM     27  C   LIG    1        4.776   0.856   0.054  0.00  0.00    -0.044 A 
ATOM     28  C   LIG    1        4.125  -0.044   0.909  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        4.675  -0.378   2.149  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        5.890   0.173   2.548  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        6.558   1.057   1.705  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        6.007   1.392   0.465  0.00  0.00    +0.004 A 
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   5  24
TORSDOF 13