REMARK  Name = BDB039811
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.975  -0.791  -1.893  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.390  -1.379  -2.470  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.457   0.018  -0.877  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.165   0.590  -0.061  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.993   0.074  -0.878  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.607   0.684   0.186  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.949   0.631  -0.022  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.224  -0.009  -1.216  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.563  -0.148  -1.597  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.559   0.364  -0.741  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.279   1.007   0.485  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.922   1.149   0.837  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.964  -0.364  -1.766  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.308   1.521   1.288  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.983   2.093   2.594  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.645   0.939   1.170  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.586  -0.927  -2.269  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.627  -2.010  -3.237  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.076   0.379  -2.642  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.122  -0.760   0.055  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.326  -1.551  -0.780  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -3.102  -2.908  -0.481  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1       -3.660  -3.488   0.662  0.00  0.00    -0.048 A 
ATOM     24  C   LIG    1       -3.394  -4.926   0.991  0.00  0.00    +0.044 C 
ATOM     25  C   LIG    1       -4.430  -2.691   1.509  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -4.666  -1.346   1.204  0.00  0.00    +0.048 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -4.339   0.536  -0.303  0.00  0.00    -0.490 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.894   1.427   0.662  0.00  0.00    +0.229 C 
BRANCH  28  30
ATOM     29  C   LIG    1       -3.466   3.364  -0.134  0.00  0.00    +0.007 C 
ATOM     30  C   LIG    1       -4.878   2.844   0.091  0.00  0.00    +0.038 C 
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 7