REMARK  Name = BDB002179
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.842  -0.872  -0.465  0.00  0.00    +0.177 A 
ATOM      2  N   LIG    1        2.205  -1.975  -1.023  0.00  0.00    -0.254 N 
ATOM      3  C   LIG    1        1.078  -2.689  -0.586  0.00  0.00    +0.258 C 
ATOM      4  O   LIG    1        0.965  -3.882  -0.847  0.00  0.00    -0.267 OA
ATOM      5  C   LIG    1        2.951  -2.292  -2.162  0.00  0.00    +0.077 A 
ATOM      6  C   LIG    1        3.898  -1.279  -2.269  0.00  0.00    +0.091 A 
ATOM      7  C   LIG    1        4.793  -1.270  -3.350  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1        4.713  -2.290  -4.303  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1        3.758  -3.298  -4.184  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        2.855  -3.318  -3.115  0.00  0.00    +0.028 A 
ATOM     11  N   LIG    1        3.805  -0.404  -1.226  0.00  0.00    -0.221 NA
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1       -0.002  -1.969   0.126  0.00  0.00    +0.071 C 
ATOM     13  C   LIG    1       -0.496  -0.794  -0.294  0.00  0.00    +0.013 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -1.615  -0.135   0.390  0.00  0.00    -0.018 A 
ATOM     15  C   LIG    1       -1.452   1.183   0.842  0.00  0.00    +0.057 A 
ATOM     16  C   LIG    1       -2.500   1.844   1.486  0.00  0.00    +0.166 A 
ATOM     17  C   LIG    1       -3.717   1.165   1.673  0.00  0.00    +0.204 A 
ATOM     18  C   LIG    1       -3.906  -0.144   1.200  0.00  0.00    +0.166 A 
ATOM     19  C   LIG    1       -2.843  -0.790   0.565  0.00  0.00    +0.057 A 
BRANCH  16  20
ATOM     20  O   LIG    1       -2.442   3.127   1.967  0.00  0.00    -0.491 OA
ATOM     21  C   LIG    1       -1.225   3.838   1.794  0.00  0.00    +0.277 C 
ENDBRANCH  16  20
BRANCH  17  22
ATOM     22  O   LIG    1       -4.772   1.826   2.265  0.00  0.00    -0.488 OA
ATOM     23  C   LIG    1       -4.750   1.606   3.674  0.00  0.00    +0.277 C 
ENDBRANCH  17  22
BRANCH  18  24
ATOM     24  O   LIG    1       -5.141  -0.698   1.417  0.00  0.00    -0.491 OA
ATOM     25  C   LIG    1       -5.417  -1.949   0.803  0.00  0.00    +0.277 C 
ENDBRANCH  18  24
ENDBRANCH  13  14
ENDBRANCH   3  12
BRANCH   1  26
ATOM     26  S   LIG    1        2.536  -0.271   1.141  0.00  0.00    -0.083 S 
BRANCH  26  27
ATOM     27  C   LIG    1        3.576   1.214   1.196  0.00  0.00    +0.104 C 
BRANCH  27  29
ATOM     28  C   LIG    1        2.467   3.465   0.981  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1        2.935   2.336   0.432  0.00  0.00    -0.023 C 
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH   1  26
TORSDOF 8