REMARK  Name = BDB002638
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.837   0.046  -5.141  0.00  0.00    +0.052 C 
ATOM      2  C   LIG    1        2.613   0.221  -3.674  0.00  0.00    -0.008 A 
ATOM      3  C   LIG    1        1.671   1.013  -3.035  0.00  0.00    -0.034 A 
ATOM      4  C   LIG    1        0.677   1.874  -3.757  0.00  0.00    +0.045 C 
ATOM      5  C   LIG    1        1.738   0.873  -1.581  0.00  0.00    -0.002 A 
ATOM      6  C   LIG    1        2.841   0.115  -1.233  0.00  0.00    +0.077 A 
ATOM      7  S   LIG    1        3.591  -0.624  -2.565  0.00  0.00    -0.078 S 
ENDROOT
BRANCH   6   8
ATOM      8  N   LIG    1        3.474  -0.224  -0.058  0.00  0.00    -0.273 N 
ATOM      9  H   LIG    1        4.195  -0.924  -0.155  0.00  0.00    +0.156 HD
ATOM     10  C   LIG    1        3.476   0.548   1.092  0.00  0.00    +0.284 C 
ATOM     11  O   LIG    1        2.947   1.652   1.185  0.00  0.00    -0.266 OA
BRANCH  10  12
ATOM     12  C   LIG    1        4.221  -0.052   2.190  0.00  0.00    +0.189 A 
ATOM     13  O   LIG    1        4.445   0.712   3.308  0.00  0.00    -0.458 OA
ATOM     14  C   LIG    1        5.146  -0.041   4.190  0.00  0.00    +0.196 A 
ATOM     15  C   LIG    1        5.382  -1.291   3.673  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1        4.786  -1.303   2.388  0.00  0.00    +0.054 A 
ENDBRANCH  10  12
ENDBRANCH   6   8
BRANCH   5  17
ATOM     17  C   LIG    1        0.740   1.488  -0.622  0.00  0.00    +0.122 C 
BRANCH  17  18
ATOM     18  N   LIG    1       -0.651   1.204  -1.040  0.00  0.00    -0.295 NA
ATOM     19  C   LIG    1       -1.609   1.990  -0.231  0.00  0.00    +0.103 C 
ATOM     20  C   LIG    1       -2.203   1.263   0.999  0.00  0.00    +0.120 C 
ATOM     21  N   LIG    1       -2.869   0.009   0.603  0.00  0.00    -0.327 N 
ATOM     22  C   LIG    1       -2.437  -0.580  -0.675  0.00  0.00    +0.120 C 
ATOM     23  C   LIG    1       -0.952  -0.247  -0.951  0.00  0.00    +0.103 C 
BRANCH  21  24
ATOM     24  C   LIG    1       -3.925  -0.509   1.333  0.00  0.00    +0.030 A 
ATOM     25  C   LIG    1       -4.862  -1.390   0.763  0.00  0.00    +0.026 A 
ATOM     26  C   LIG    1       -5.928  -1.917   1.501  0.00  0.00    +0.040 A 
ATOM     27  C   LIG    1       -6.074  -1.569   2.834  0.00  0.00    +0.124 A 
ATOM     28  F   LIG    1       -7.092  -2.071   3.544  0.00  0.00    -0.205 F 
ATOM     29  C   LIG    1       -5.174  -0.707   3.437  0.00  0.00    +0.040 A 
ATOM     30  C   LIG    1       -4.112  -0.185   2.689  0.00  0.00    +0.026 A 
ENDBRANCH  21  24
ENDBRANCH  17  18
ENDBRANCH   5  17
TORSDOF 5