REMARK  Name = BDB047093
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.171   0.298  -1.091  0.00  0.00    +0.025 A 
ATOM      2  C   LIG    1       -1.335   0.092  -2.195  0.00  0.00    +0.029 A 
ATOM      3  C   LIG    1        0.005   0.482  -2.139  0.00  0.00    +0.057 A 
ATOM      4  I   LIG    1        1.153   0.236  -3.879  0.00  0.00    -0.040 I 
ATOM      5  C   LIG    1        0.531   1.042  -0.963  0.00  0.00    +0.147 A 
ATOM      6  C   LIG    1       -0.321   1.272   0.129  0.00  0.00    +0.057 A 
ATOM      7  I   LIG    1        0.325   2.241   1.875  0.00  0.00    -0.040 I 
ATOM      8  C   LIG    1       -1.663   0.881   0.075  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1   9
ATOM      9  C   LIG    1       -3.579  -0.159  -1.178  0.00  0.00    +0.197 C 
ATOM     10  O   LIG    1       -3.793  -1.238  -1.724  0.00  0.00    -0.287 OA
BRANCH   9  12
ATOM     11  C   LIG    1       -5.793   0.136  -0.034  0.00  0.00    +0.117 A 
ATOM     12  C   LIG    1       -4.635   0.653  -0.596  0.00  0.00    +0.071 A 
ATOM     13  C   LIG    1       -4.756   2.079  -0.488  0.00  0.00    +0.031 A 
ATOM     14  C   LIG    1       -5.955   2.309   0.178  0.00  0.00    +0.136 A 
ATOM     15  C   LIG    1       -6.448   3.571   0.503  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1       -5.674   4.666   0.112  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1       -4.472   4.487  -0.575  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -4.002   3.203  -0.887  0.00  0.00    +0.012 A 
ATOM     19  O   LIG    1       -6.576   1.135   0.457  0.00  0.00    -0.459 OA
BRANCH  11  20
ATOM     20  C   LIG    1       -6.319  -1.246   0.156  0.00  0.00    +0.075 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -5.635  -1.942   1.335  0.00  0.00    +0.007 C 
BRANCH  21  23
ATOM     22  C   LIG    1       -5.957  -4.339   0.524  0.00  0.00    +0.004 C 
ATOM     23  C   LIG    1       -6.208  -3.329   1.633  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        1.845   1.437  -0.912  0.00  0.00    -0.490 OA
BRANCH  24  25
ATOM     25  C   LIG    1        2.685   0.375  -0.440  0.00  0.00    +0.229 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.129   0.854  -0.570  0.00  0.00    +0.039 C 
BRANCH  26  27
ATOM     27  C   LIG    1        5.133  -0.203  -0.107  0.00  0.00    -0.015 C 
BRANCH  27  28
ATOM     28  C   LIG    1        6.562   0.321  -0.263  0.00  0.00    -0.076 C 
BRANCH  28  29
ATOM     29  N   LIG    1        7.644  -0.683   0.174  0.00  0.00    +0.374 N 
ATOM     30  C   LIG    1        7.517  -1.039   1.651  0.00  0.00    -0.093 C 
ATOM     31  C   LIG    1        9.008  -0.015  -0.039  0.00  0.00    -0.093 C 
ATOM     32  C   LIG    1        7.604  -1.955  -0.666  0.00  0.00    -0.093 C 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   5  24
TORSDOF 11