REMARK  Name = LIG000452
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.057  -1.747  -0.515  0.00  0.00    +0.160 A 
ATOM      2  C   LIG    1       -2.380  -0.398  -0.361  0.00  0.00    +0.026 A 
ATOM      3  S   LIG    1       -0.994   0.469   0.197  0.00  0.00    -0.056 S 
ATOM      4  C   LIG    1       -0.105  -0.977   0.222  0.00  0.00    +0.165 A 
ATOM      5  N   LIG    1       -0.737  -2.051  -0.156  0.00  0.00    -0.218 NA
ENDROOT
BRANCH   4   6
ATOM      6  N   LIG    1        1.181  -0.830   0.652  0.00  0.00    -0.263 N 
ATOM      7  H   LIG    1        1.479   0.115   0.886  0.00  0.00    +0.157 HD
ATOM      8  C   LIG    1        2.092  -1.864   0.650  0.00  0.00    +0.239 C 
ATOM      9  O   LIG    1        1.919  -3.008   0.242  0.00  0.00    -0.273 OA
BRANCH   8  10
ATOM     10  C   LIG    1        3.453  -1.446   1.200  0.00  0.00    +0.222 C 
BRANCH  10  11
ATOM     11  N   LIG    1        4.171  -0.677   0.197  0.00  0.00    -0.290 N 
ATOM     12  C   LIG    1        3.903   0.675   0.079  0.00  0.00    +0.258 A 
ATOM     13  O   LIG    1        3.043   1.264   0.729  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1        4.703   1.355  -0.933  0.00  0.00    +0.038 A 
ATOM     15  C   LIG    1        4.688   2.792  -1.282  0.00  0.00    +0.043 C 
ATOM     16  C   LIG    1        5.936   2.909  -2.166  0.00  0.00    +0.011 C 
ATOM     17  C   LIG    1        6.261   1.492  -2.663  0.00  0.00    +0.056 C 
ATOM     18  C   LIG    1        5.548   0.636  -1.671  0.00  0.00    +0.051 A 
ATOM     19  N   LIG    1        5.745  -0.707  -1.576  0.00  0.00    -0.242 NA
ATOM     20  C   LIG    1        5.053  -1.304  -0.659  0.00  0.00    +0.202 A 
ENDBRANCH  10  11
ENDBRANCH   8  10
ENDBRANCH   4   6
BRANCH   1  21
ATOM     21  C   LIG    1       -2.939  -2.831  -0.985  0.00  0.00    +0.358 C 
ATOM     22  O   LIG    1       -2.629  -4.017  -0.965  0.00  0.00    -0.243 OA
BRANCH  21  24
ATOM     23  C   LIG    1       -5.006  -3.425  -1.920  0.00  0.00    +0.280 C 
ATOM     24  O   LIG    1       -4.146  -2.386  -1.453  0.00  0.00    -0.463 OA
ENDBRANCH  21  24
ENDBRANCH   1  21
BRANCH   2  25
ATOM     25  C   LIG    1       -3.662   0.357  -0.585  0.00  0.00    +0.049 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -4.705   0.117   0.515  0.00  0.00    +0.040 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -4.324   0.713   1.850  0.00  0.00    -0.047 A 
ATOM     28  C   LIG    1       -3.808  -0.098   2.870  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1       -3.437   0.457   4.095  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -3.579   1.826   4.313  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -4.091   2.642   3.306  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -4.462   2.089   2.079  0.00  0.00    +0.003 A 
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   2  25
TORSDOF 8