REMARK  Name = BDB047842
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.459  -0.508   0.291  0.00  0.00    +0.140 A 
ATOM      2  N   LIG    1       -1.165  -1.460   0.996  0.00  0.00    -0.333 N 
ATOM      3  H   LIG    1       -0.677  -2.153   1.546  0.00  0.00    +0.168 HD
ATOM      4  C   LIG    1       -2.540  -1.491   1.080  0.00  0.00    +0.095 A 
ATOM      5  S   LIG    1       -3.237  -2.701   2.006  0.00  0.00    -0.032 S 
ATOM      6  C   LIG    1       -3.248  -0.428   0.331  0.00  0.00    +0.031 A 
ATOM      7  C   LIG    1       -2.447   0.499  -0.354  0.00  0.00    +0.076 A 
ATOM      8  C   LIG    1       -3.063   1.527  -1.075  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1       -4.454   1.637  -1.117  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -5.245   0.716  -0.436  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -4.646  -0.317   0.289  0.00  0.00    +0.012 A 
ATOM     12  N   LIG    1       -1.044   0.447  -0.356  0.00  0.00    -0.229 NA
ENDROOT
BRANCH   1  15
ATOM     13  C   LIG    1        3.179   0.508   0.267  0.00  0.00    +0.121 A 
ATOM     14  C   LIG    1        1.783   0.559   0.239  0.00  0.00    +0.057 A 
ATOM     15  C   LIG    1        1.023  -0.614   0.321  0.00  0.00    +0.021 A 
ATOM     16  C   LIG    1        1.669  -1.852   0.406  0.00  0.00    +0.012 A 
ATOM     17  C   LIG    1        3.064  -1.905   0.433  0.00  0.00    +0.004 A 
ATOM     18  C   LIG    1        3.817  -0.729   0.368  0.00  0.00    +0.045 A 
BRANCH  13  20
ATOM     19  C   LIG    1        5.219   1.730   0.186  0.00  0.00    +0.277 C 
ATOM     20  O   LIG    1        3.797   1.726   0.191  0.00  0.00    -0.495 OA
ENDBRANCH  13  20
ENDBRANCH   1  15
TORSDOF 2