REMARK  Name = BDB046734
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.995   0.063  -1.161  0.00  0.00    +0.092 A 
ATOM      2  C   LIG    1       -2.290  -0.250  -0.674  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -2.870   0.495   0.362  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -2.108   1.508   0.905  0.00  0.00    +0.073 A 
ATOM      5  N   LIG    1       -2.397   2.397   1.947  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -1.291   3.253   2.146  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -0.324   2.870   1.190  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1        0.974   3.461   1.032  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -1.190   4.142   2.977  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -3.612   2.415   2.708  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -0.826   1.804   0.434  0.00  0.00    +0.072 A 
ATOM     12  C   LIG    1       -0.247   1.103  -0.602  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1       -0.408  -0.752  -2.183  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1       -1.072  -1.159  -2.845  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        0.658  -1.970  -1.669  0.00  0.00    +0.073 S 
ATOM     16  O   LIG    1        0.291  -2.405  -0.339  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        0.765  -2.907  -2.766  0.00  0.00    -0.150 OA
BRANCH  15  21
ATOM     18  C   LIG    1        4.606   0.310  -1.434  0.00  0.00    +0.162 A 
ATOM     19  C   LIG    1        3.927  -0.044  -0.247  0.00  0.00    +0.163 A 
ATOM     20  C   LIG    1        2.730  -0.760  -0.322  0.00  0.00    +0.078 A 
ATOM     21  C   LIG    1        2.203  -1.099  -1.572  0.00  0.00    +0.112 A 
ATOM     22  C   LIG    1        2.875  -0.767  -2.749  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1        4.076  -0.061  -2.676  0.00  0.00    +0.051 A 
BRANCH  18  25
ATOM     24  C   LIG    1        6.536   1.310  -2.431  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1        5.770   1.019  -1.270  0.00  0.00    -0.491 OA
ENDBRANCH  18  25
BRANCH  19  26
ATOM     26  O   LIG    1        4.508   0.368   0.927  0.00  0.00    -0.491 OA
ATOM     27  C   LIG    1        3.899  -0.038   2.145  0.00  0.00    +0.277 C 
ENDBRANCH  19  26
ENDBRANCH  15  21
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   2  28
ATOM     28  O   LIG    1       -2.972  -1.263  -1.323  0.00  0.00    -0.454 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -3.721  -2.117  -0.547  0.00  0.00    +0.129 A 
ATOM     30  C   LIG    1       -3.166  -2.830   0.517  0.00  0.00    +0.046 A 
ATOM     31  C   LIG    1       -3.966  -3.708   1.250  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -5.308  -3.882   0.909  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -5.851  -3.185  -0.171  0.00  0.00    +0.004 A 
ATOM     34  C   LIG    1       -5.055  -2.307  -0.906  0.00  0.00    +0.046 A 
ENDBRANCH  28  29
ENDBRANCH   2  28
TORSDOF 7