REMARK  Name = BDB039715
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.365   0.450  -2.040  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.752   0.594  -2.830  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.912  -0.010  -0.799  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.633  -0.041   0.188  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.485  -0.395  -0.807  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.076  -0.668   0.401  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.372  -1.001   0.164  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.639  -0.950  -1.192  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.931  -1.273  -1.621  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.893  -1.622  -0.651  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.624  -1.658   0.735  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.310  -1.347   1.139  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.423  -0.564  -1.814  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.611  -2.030   1.661  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.332  -1.913   3.091  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.018  -1.903   1.280  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.950   0.832  -2.369  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.728  -0.356  -2.106  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.910   1.419  -3.694  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.442   2.127  -0.416  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.317   2.143  -1.239  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -2.430   3.233  -1.192  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -2.667   4.293  -0.316  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -3.795   4.278   0.501  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.686   3.205   0.442  0.00  0.00    +0.047 A 
BRANCH  20  26
ATOM     26  O   LIG    1       -5.385   1.142  -0.496  0.00  0.00    -0.490 OA
BRANCH  26  28
ATOM     27  C   LIG    1       -6.262  -0.896   0.391  0.00  0.00    +0.048 C 
ATOM     28  C   LIG    1       -5.302   0.255   0.628  0.00  0.00    +0.226 C 
ENDBRANCH  26  28
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6