REMARK  Name = BDB048245
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.888  -1.179  -0.448  0.00  0.00    +0.002 A 
ATOM      2  C   LIG    1       -0.214  -0.414  -0.872  0.00  0.00    +0.020 A 
ATOM      3  C   LIG    1       -1.419  -0.408  -0.131  0.00  0.00    +0.009 A 
ATOM      4  C   LIG    1       -1.474  -1.175   1.033  0.00  0.00    +0.048 A 
ATOM      5  N   LIG    1       -2.725  -1.009   1.577  0.00  0.00    -0.354 N 
ATOM      6  H   LIG    1       -3.041  -1.450   2.429  0.00  0.00    +0.166 HD
ATOM      7  C   LIG    1       -3.483  -0.159   0.811  0.00  0.00    +0.052 A 
ATOM      8  C   LIG    1       -4.799   0.296   0.985  0.00  0.00    -0.020 A 
ATOM      9  C   LIG    1       -5.809  -0.031   2.051  0.00  0.00    +0.038 C 
ATOM     10  C   LIG    1       -6.818   1.111   1.866  0.00  0.00    +0.009 C 
ATOM     11  C   LIG    1       -6.771   1.509   0.383  0.00  0.00    +0.036 C 
ATOM     12  C   LIG    1       -5.357   1.170   0.039  0.00  0.00    -0.029 A 
ATOM     13  C   LIG    1       -4.607   1.552  -1.040  0.00  0.00    +0.056 A 
ATOM     14  C   LIG    1       -4.926   2.415  -2.175  0.00  0.00    +0.260 A 
ATOM     15  O   LIG    1       -5.986   2.973  -2.372  0.00  0.00    -0.267 OA
ATOM     16  N   LIG    1       -3.809   2.452  -2.949  0.00  0.00    -0.289 N 
ATOM     17  H   LIG    1       -3.743   2.965  -3.813  0.00  0.00    +0.172 HD
ATOM     18  C   LIG    1       -2.800   1.686  -2.447  0.00  0.00    +0.260 A 
ATOM     19  O   LIG    1       -1.706   1.520  -2.949  0.00  0.00    -0.267 OA
ATOM     20  C   LIG    1       -3.300   1.102  -1.204  0.00  0.00    +0.062 A 
ATOM     21  C   LIG    1       -0.399  -1.943   1.488  0.00  0.00    +0.027 A 
ATOM     22  C   LIG    1       -2.691   0.234  -0.283  0.00  0.00    +0.021 A 
ATOM     23  C   LIG    1        0.776  -1.929   0.729  0.00  0.00    +0.012 A 
ENDROOT
BRANCH   1  27
ATOM     24  C   LIG    1        4.313  -1.624  -1.474  0.00  0.00    +0.096 A 
ATOM     25  S   LIG    1        3.921  -0.974  -3.013  0.00  0.00    -0.078 S 
ATOM     26  C   LIG    1        2.298  -0.769  -2.499  0.00  0.00    +0.075 A 
ATOM     27  C   LIG    1        2.146  -1.205  -1.196  0.00  0.00    +0.078 A 
ATOM     28  N   LIG    1        3.309  -1.706  -0.620  0.00  0.00    -0.242 NA
BRANCH  24  29
ATOM     29  C   LIG    1        5.714  -2.065  -1.164  0.00  0.00    +0.167 C 
BRANCH  29  31
ATOM     30  C   LIG    1        6.884  -0.450   0.279  0.00  0.00    +0.213 C 
ATOM     31  N   LIG    1        6.074  -1.555   0.145  0.00  0.00    -0.309 N 
ATOM     32  H   LIG    1        5.405  -1.746   0.882  0.00  0.00    +0.149 HD
ATOM     33  O   LIG    1        7.492   0.058  -0.655  0.00  0.00    -0.276 OA
BRANCH  30  35
ATOM     34  C   LIG    1        7.856   1.268   1.849  0.00  0.00    +0.013 C 
ATOM     35  C   LIG    1        6.952   0.056   1.707  0.00  0.00    +0.092 C 
ENDBRANCH  30  35
ENDBRANCH  29  31
ENDBRANCH  24  29
ENDBRANCH   1  27
TORSDOF 4