REMARK  Name = BDB039851
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.318  -0.465  -2.682  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.399   0.538  -2.575  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.301  -1.156  -2.009  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.338  -2.364  -1.826  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.758  -0.287  -1.534  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.671  -0.814  -0.657  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.555   0.169  -0.338  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.233   1.338  -1.004  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.040   2.460  -0.791  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.137   2.341   0.086  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.474   1.144   0.754  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.636   0.033   0.535  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.079   1.041  -1.775  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.569   1.083   1.632  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.667   2.031   1.437  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.952  -0.207   2.204  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.783  -1.152  -3.079  0.00  0.00    +0.079 S 
ATOM     18  O   LIG    1       -2.549  -2.105  -4.139  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.673  -0.024  -3.296  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.519  -1.152  -0.419  0.00  0.00    +0.057 A 
ATOM     21  C   LIG    1       -3.317  -1.930  -1.587  0.00  0.00    +0.164 A 
ATOM     22  C   LIG    1       -3.498  -3.313  -1.584  0.00  0.00    +0.152 A 
ATOM     23  F   LIG    1       -3.364  -4.051  -2.692  0.00  0.00    -0.203 F 
ATOM     24  C   LIG    1       -3.831  -3.976  -0.411  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -3.974  -3.252   0.764  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1       -3.811  -1.860   0.755  0.00  0.00    +0.025 A 
BRANCH  20  27
ATOM     27  N   LIG    1       -3.345   0.233  -0.453  0.00  0.00    -0.340 N 
ATOM     28  H   LIG    1       -3.791   0.615  -1.300  0.00  0.00    +0.146 HD
BRANCH  27  30
ATOM     29  C   LIG    1       -2.367   1.006   1.704  0.00  0.00    +0.027 C 
ATOM     30  C   LIG    1       -3.450   1.196   0.649  0.00  0.00    +0.064 C 
ATOM     31  C   LIG    1       -4.861   1.302   1.215  0.00  0.00    +0.027 C 
ENDBRANCH  27  30
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6