REMARK  Name = BDB004016
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.222   1.378  -0.785  0.00  0.00    +0.025 A 
ATOM      2  C   LIG    1       -0.982   0.488   0.267  0.00  0.00    +0.029 A 
ATOM      3  C   LIG    1        0.173   0.627   1.043  0.00  0.00    +0.057 A 
ATOM      4  I   LIG    1        0.409  -0.692   2.663  0.00  0.00    -0.040 I 
ATOM      5  C   LIG    1        1.113   1.629   0.748  0.00  0.00    +0.147 A 
ATOM      6  C   LIG    1        0.849   2.535  -0.290  0.00  0.00    +0.057 A 
ATOM      7  I   LIG    1        2.105   4.163  -0.711  0.00  0.00    -0.040 I 
ATOM      8  C   LIG    1       -0.304   2.397  -1.068  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1   9
ATOM      9  C   LIG    1       -2.415   1.242  -1.658  0.00  0.00    +0.197 C 
ATOM     10  O   LIG    1       -2.251   1.398  -2.867  0.00  0.00    -0.287 OA
BRANCH   9  12
ATOM     11  C   LIG    1       -4.664   0.129  -1.714  0.00  0.00    +0.117 A 
ATOM     12  C   LIG    1       -3.699   0.892  -1.072  0.00  0.00    +0.071 A 
ATOM     13  C   LIG    1       -4.258   1.229   0.206  0.00  0.00    +0.031 A 
ATOM     14  C   LIG    1       -5.491   0.590   0.260  0.00  0.00    +0.136 A 
ATOM     15  C   LIG    1       -6.354   0.630   1.354  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1       -5.937   1.385   2.454  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1       -4.720   2.067   2.436  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -3.872   2.005   1.322  0.00  0.00    +0.012 A 
ATOM     19  O   LIG    1       -5.734  -0.075  -0.899  0.00  0.00    -0.459 OA
BRANCH  11  20
ATOM     20  C   LIG    1       -4.745  -0.524  -3.051  0.00  0.00    +0.075 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -4.090  -1.909  -3.019  0.00  0.00    +0.007 C 
BRANCH  21  23
ATOM     22  C   LIG    1       -3.415  -2.038  -5.475  0.00  0.00    +0.004 C 
ATOM     23  C   LIG    1       -4.213  -2.665  -4.343  0.00  0.00    -0.003 C 
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  11  20
ENDBRANCH   9  12
ENDBRANCH   1   9
BRANCH   5  24
ATOM     24  O   LIG    1        2.235   1.768   1.526  0.00  0.00    -0.490 OA
BRANCH  24  25
ATOM     25  C   LIG    1        3.340   1.023   0.994  0.00  0.00    +0.227 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.471   1.130   2.013  0.00  0.00    +0.023 C 
BRANCH  26  27
ATOM     27  C   LIG    1        5.800   0.523   1.573  0.00  0.00    -0.073 C 
BRANCH  27  28
ATOM     28  N   LIG    1        6.000  -0.979   1.855  0.00  0.00    +0.374 N 
ATOM     29  C   LIG    1        7.474  -1.302   1.545  0.00  0.00    -0.093 C 
ATOM     30  C   LIG    1        5.744  -1.330   3.323  0.00  0.00    -0.093 C 
ATOM     31  C   LIG    1        5.135  -1.863   0.964  0.00  0.00    -0.093 C 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   5  24
TORSDOF 10