REMARK  Name = BDB046736
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.770   0.526   0.099  0.00  0.00    +0.092 A 
ATOM      2  C   LIG    1       -2.062   0.217   0.605  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -2.687  -0.999   0.306  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -2.007  -1.863  -0.524  0.00  0.00    +0.073 A 
ATOM      5  N   LIG    1       -2.365  -3.130  -1.000  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -1.324  -3.631  -1.812  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -0.325  -2.632  -1.826  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1        0.931  -2.718  -2.514  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -1.292  -4.709  -2.384  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -3.583  -3.819  -0.688  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -0.744  -1.555  -1.036  0.00  0.00    +0.072 A 
ATOM     12  C   LIG    1       -0.101  -0.372  -0.739  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1       -0.076   1.709   0.502  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1       -0.617   2.575   0.519  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        0.861   1.605   1.911  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        0.257   0.665   2.830  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        1.148   2.966   2.310  0.00  0.00    -0.150 OA
BRANCH  15  21
ATOM     18  C   LIG    1        4.744  -0.196   0.313  0.00  0.00    +0.120 A 
ATOM     19  C   LIG    1        4.418   1.139   0.048  0.00  0.00    +0.047 A 
ATOM     20  C   LIG    1        3.238   1.698   0.541  0.00  0.00    +0.032 A 
ATOM     21  C   LIG    1        2.373   0.905   1.298  0.00  0.00    +0.109 A 
ATOM     22  C   LIG    1        2.692  -0.426   1.581  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1        3.877  -0.976   1.083  0.00  0.00    +0.047 A 
BRANCH  18  25
ATOM     24  C   LIG    1        6.336  -1.944   0.052  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1        5.925  -0.613  -0.236  0.00  0.00    -0.495 OA
ENDBRANCH  18  25
ENDBRANCH  15  21
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   2  26
ATOM     26  O   LIG    1       -2.728   1.049   1.479  0.00  0.00    -0.454 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -3.111   2.284   1.006  0.00  0.00    +0.129 A 
ATOM     28  C   LIG    1       -3.597   2.504  -0.285  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1       -3.958   3.794  -0.678  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -3.845   4.856   0.219  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -3.379   4.631   1.514  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -3.019   3.344   1.910  0.00  0.00    +0.046 A 
ENDBRANCH  26  27
ENDBRANCH   2  26
TORSDOF 6