REMARK  Name = BDB054014
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.683  -0.342   0.628  0.00  0.00    +0.040 A 
ATOM      2  N   LIG    1       -2.370  -0.652  -0.522  0.00  0.00    -0.264 N 
ATOM      3  N   LIG    1       -2.584   0.423  -1.309  0.00  0.00    -0.175 NA
ATOM      4  C   LIG    1       -2.121   1.459  -0.601  0.00  0.00    +0.066 A 
ATOM      5  C   LIG    1       -1.564   1.034   0.624  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -2.198   2.864  -1.128  0.00  0.00    +0.033 C 
ATOM      7  C   LIG    1       -1.319   3.050  -2.366  0.00  0.00    +0.014 C 
ATOM      8  C   LIG    1       -3.639   3.287  -1.419  0.00  0.00    +0.014 C 
ENDBRANCH   4   6
BRANCH   1   9
ATOM      9  C   LIG    1       -1.194  -1.332   1.634  0.00  0.00    +0.064 C 
BRANCH   9  10
ATOM     10  C   LIG    1        0.172  -1.900   1.263  0.00  0.00    +0.103 C 
BRANCH  10  13
ATOM     11  N   LIG    1        1.562  -0.029   0.474  0.00  0.00    -0.190 N 
ATOM     12  H   LIG    1        1.022  -0.065  -0.388  0.00  0.00    +0.176 HD
ATOM     13  C   LIG    1        1.269  -0.897   1.537  0.00  0.00    +0.232 C 
ATOM     14  O   LIG    1        1.866  -0.859   2.603  0.00  0.00    -0.274 OA
BRANCH  11  15
ATOM     15  S   LIG    1        2.361   1.413   0.649  0.00  0.00    +0.045 S 
ATOM     16  O   LIG    1        1.756   2.135   1.747  0.00  0.00    -0.155 OA
ATOM     17  O   LIG    1        2.384   1.994  -0.677  0.00  0.00    -0.155 OA
BRANCH  15  18
ATOM     18  C   LIG    1        4.037   0.945   1.085  0.00  0.00    +0.188 C 
BRANCH  18  19
ATOM     19  C   LIG    1        4.660  -0.024   0.085  0.00  0.00    +0.024 C 
BRANCH  19  20
ATOM     20  C   LIG    1        6.118  -0.361   0.415  0.00  0.00    +0.001 C 
BRANCH  20  22
ATOM     21  C   LIG    1        7.120   1.958  -0.032  0.00  0.00    +0.004 C 
ATOM     22  C   LIG    1        7.153   0.473  -0.346  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH  11  15
ENDBRANCH  10  13
ENDBRANCH   9  10
ENDBRANCH   1   9
BRANCH   2  23
ATOM     23  C   LIG    1       -2.812  -1.963  -0.997  0.00  0.00    +0.180 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.089  -2.417  -0.326  0.00  0.00    -0.008 A 
ATOM     25  C   LIG    1       -4.212  -3.663   0.314  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1       -2.897  -4.783   0.403  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -5.418  -4.051   0.905  0.00  0.00    +0.040 A 
ATOM     28  C   LIG    1       -6.520  -3.202   0.855  0.00  0.00    +0.042 A 
ATOM     29 CL   LIG    1       -8.002  -3.681   1.583  0.00  0.00    -0.083 Cl
ATOM     30  C   LIG    1       -6.430  -1.971   0.214  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -5.226  -1.585  -0.377  0.00  0.00    +0.008 A 
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 11