REMARK  Name = BDB039914
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.393   0.491   1.499  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.536   0.620   2.029  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        1.334   0.034   0.182  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        2.322  -0.204  -0.497  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.026  -0.166  -0.265  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -1.063   0.066   0.604  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -2.217  -0.210  -0.064  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.940  -0.619  -1.360  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -3.016  -0.945  -2.197  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -4.324  -0.841  -1.688  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1       -4.591  -0.426  -0.371  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1       -3.503  -0.101   0.462  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -0.527  -0.590  -1.482  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1       -5.894  -0.309   0.154  0.00  0.00    -0.331 N 
ATOM     15  C   LIG    1       -6.155  -1.302   1.206  0.00  0.00    +0.129 C 
BRANCH  14  16
ATOM     16  C   LIG    1       -7.024  -0.096  -0.770  0.00  0.00    +0.133 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -6.979   1.288  -1.437  0.00  0.00    +0.178 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -8.082   1.471  -2.334  0.00  0.00    -0.381 OA
ATOM     19  C   LIG    1       -7.822   0.956  -3.632  0.00  0.00    +0.194 C 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  20
ATOM     20  S   LIG    1        2.787   0.823   2.330  0.00  0.00    +0.078 S 
ATOM     21  O   LIG    1        3.505   1.829   1.583  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1        2.360   1.075   3.692  0.00  0.00    -0.150 OA
BRANCH  20  24
ATOM     23  C   LIG    1        4.926  -0.896   1.855  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1        3.631  -0.733   2.341  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1        2.943  -1.833   2.884  0.00  0.00    +0.032 A 
ATOM     26  C   LIG    1        3.550  -3.088   2.934  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        4.849  -3.248   2.460  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1        5.538  -2.154   1.935  0.00  0.00    +0.047 A 
BRANCH  23  29
ATOM     29  O   LIG    1        5.681   0.147   1.402  0.00  0.00    -0.490 OA
BRANCH  29  30
ATOM     30  C   LIG    1        5.780   0.149  -0.030  0.00  0.00    +0.229 C 
BRANCH  30  31
ATOM     31  C   LIG    1        6.990   0.987  -0.441  0.00  0.00    +0.041 C 
BRANCH  31  33
ATOM     32  C   LIG    1        5.858   3.240  -0.813  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1        6.907   2.460  -0.034  0.00  0.00    -0.000 C 
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  23  29
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 11