REMARK  Name = BDB039736
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.347  -0.393  -0.150  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -2.182  -0.775   0.907  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.835  -1.197   1.758  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.769   0.204  -1.129  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.606  -0.831  -0.504  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.405  -0.317  -1.035  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.199  -0.630  -0.405  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.091  -1.431   0.717  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.706  -1.491   1.022  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.046  -0.723   0.074  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.265  -1.967   1.256  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        0.970  -0.202  -0.797  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.493  -1.658   0.634  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        5.909   0.355  -2.240  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.843  -0.559  -1.099  0.00  0.00    -0.333 N 
BRANCH  15  16
ATOM     16  C   LIG    1        7.109  -0.765  -0.384  0.00  0.00    +0.108 C 
BRANCH  16  17
ATOM     17  C   LIG    1        7.341   0.330   0.619  0.00  0.00    +0.006 C 
ATOM     18  C   LIG    1        8.037   1.611   0.228  0.00  0.00    +0.005 C 
ATOM     19  C   LIG    1        8.735   0.620   1.117  0.00  0.00    +0.005 C 
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  20
ATOM     20  S   LIG    1       -3.841  -0.808   0.807  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1       -4.167  -1.520  -0.407  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -4.267  -1.289   2.106  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -4.359   0.891   0.702  0.00  0.00    +0.116 A 
ATOM     24  C   LIG    1       -5.615   1.223   0.157  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1       -5.953   2.589   0.071  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1       -5.086   3.586   0.524  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -3.863   3.238   1.085  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -3.499   1.895   1.180  0.00  0.00    +0.029 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -6.611   0.238  -0.285  0.00  0.00    -0.016 A 
ATOM     30  C   LIG    1       -6.849   0.021  -1.650  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -7.809  -0.903  -2.070  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -8.545  -1.619  -1.129  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -8.323  -1.414   0.230  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -7.364  -0.490   0.650  0.00  0.00    +0.008 A 
ENDBRANCH  24  29
ENDBRANCH  20  23
ENDBRANCH   2  20
TORSDOF 7