REMARK  Name = BDB045714
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.310  -1.308   2.701  0.00  0.00    -0.310 N 
ATOM      2  H   LIG    1       -1.228  -0.986   2.390  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.120  -2.526   2.223  0.00  0.00    +0.234 C 
ATOM      4  O   LIG    1        1.276  -2.926   2.341  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.993  -3.357   1.546  0.00  0.00    +0.164 C 
ATOM      6  N   LIG    1       -1.400  -2.753   0.271  0.00  0.00    -0.287 N 
ATOM      7  C   LIG    1       -2.291  -1.708   0.223  0.00  0.00    +0.217 C 
ATOM      8  O   LIG    1       -2.694  -1.178   1.262  0.00  0.00    -0.276 OA
ATOM      9  C   LIG    1       -0.892  -3.531  -0.852  0.00  0.00    +0.140 C 
ATOM     10  C   LIG    1        0.078  -4.538  -0.235  0.00  0.00    +0.134 C 
ATOM     11  C   LIG    1       -0.509  -4.753   1.157  0.00  0.00    +0.065 C 
BRANCH  10  12
ATOM     12  O   LIG    1        0.110  -5.753  -0.965  0.00  0.00    -0.390 OA
ATOM     13  H   LIG    1        0.741  -6.342  -0.514  0.00  0.00    +0.210 HD
ENDBRANCH  10  12
BRANCH   7  14
ATOM     14  C   LIG    1       -2.747  -1.203  -1.140  0.00  0.00    +0.102 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -2.127   0.146  -1.578  0.00  0.00    -0.029 C 
ATOM     16  C   LIG    1       -2.664   0.488  -2.982  0.00  0.00    +0.011 C 
ATOM     17  C   LIG    1       -2.528   1.282  -0.622  0.00  0.00    +0.011 C 
ATOM     18  C   LIG    1       -0.595   0.063  -1.653  0.00  0.00    +0.011 C 
ENDBRANCH  14  15
ENDBRANCH   7  14
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  C   LIG    1        0.591  -0.340   3.274  0.00  0.00    +0.139 C 
BRANCH  19  23
ATOM     20  C   LIG    1        2.000   2.418   0.246  0.00  0.00    -0.010 A 
ATOM     21  C   LIG    1        2.681   1.220   0.495  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1        2.228   0.333   1.475  0.00  0.00    +0.006 A 
ATOM     23  C   LIG    1        1.088   0.630   2.233  0.00  0.00    -0.030 A 
ATOM     24  C   LIG    1        0.402   1.824   1.982  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1        0.855   2.709   1.000  0.00  0.00    +0.009 A 
BRANCH  20  28
ATOM     26  C   LIG    1        2.708   5.567   0.534  0.00  0.00    +0.067 C 
ATOM     27  C   LIG    1        2.767   4.713  -0.683  0.00  0.00    +0.053 A 
ATOM     28  C   LIG    1        2.470   3.358  -0.774  0.00  0.00    +0.042 A 
ATOM     29  S   LIG    1        2.709   2.830  -2.395  0.00  0.00    -0.075 S 
ATOM     30  C   LIG    1        3.172   4.415  -2.833  0.00  0.00    +0.156 A 
ATOM     31  N   LIG    1        3.164   5.309  -1.872  0.00  0.00    -0.252 NA
ENDBRANCH  20  28
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7