REMARK  Name = BDB039786
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.312  -1.248   2.506  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        1.094  -1.385   3.132  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.458  -0.782   1.195  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.500  -0.479   0.499  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.842  -0.659   0.784  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.101  -0.006  -0.395  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.447  -0.002  -0.581  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        4.078  -0.649   0.466  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        5.474  -0.736   0.441  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        6.163  -0.162  -0.646  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.519   0.487  -1.723  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.113   0.572  -1.666  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        3.043  -1.074   1.340  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.246   1.060  -2.778  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.536   1.442  -4.000  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.652   0.697  -2.957  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -1.149  -1.635   3.199  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -0.827  -1.903   4.587  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.744  -2.654   2.365  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.384  -0.051   2.731  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -2.060  -0.115   3.172  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -1.402   1.046   3.617  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -2.063   2.272   3.608  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -3.385   2.340   3.176  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.045   1.183   2.752  0.00  0.00    +0.047 A 
BRANCH  20  26
ATOM     26  O   LIG    1       -4.037  -1.200   2.390  0.00  0.00    -0.490 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -4.780  -1.171   1.164  0.00  0.00    +0.229 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.865  -1.102  -0.060  0.00  0.00    +0.041 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -4.607  -1.255  -1.389  0.00  0.00    +0.003 C 
BRANCH  29  31
ATOM     30  C   LIG    1       -6.175  -0.226  -3.071  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1       -5.560  -0.096  -1.686  0.00  0.00    -0.003 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 9