REMARK  Name = BDB036989
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.424   1.071  -2.117  0.00  0.00    +0.040 A 
ATOM      2  C   LIG    1       -2.670   0.492  -1.907  0.00  0.00    +0.070 A 
ATOM      3  C   LIG    1       -3.536   0.520  -0.726  0.00  0.00    +0.256 C 
ATOM      4  N   LIG    1       -4.662  -0.192  -1.038  0.00  0.00    -0.222 N 
ATOM      5  C   LIG    1       -4.562  -0.759  -2.279  0.00  0.00    +0.255 C 
ATOM      6  O   LIG    1       -5.343  -1.503  -2.842  0.00  0.00    -0.270 OA
ATOM      7  O   LIG    1       -3.238   1.053   0.328  0.00  0.00    -0.269 OA
ATOM      8  C   LIG    1       -3.298  -0.305  -2.850  0.00  0.00    +0.051 A 
ATOM      9  C   LIG    1       -2.735  -0.570  -4.080  0.00  0.00    +0.014 A 
ATOM     10  C   LIG    1       -1.496   0.013  -4.343  0.00  0.00    +0.003 A 
ATOM     11  C   LIG    1       -0.857   0.828  -3.379  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -5.714  -0.541  -0.097  0.00  0.00    +0.171 C 
ATOM     13  C   LIG    1       -5.193  -1.606   0.874  0.00  0.00    +0.240 C 
ATOM     14  O   LIG    1       -4.238  -2.343   0.637  0.00  0.00    -0.273 OA
ATOM     15  N   LIG    1       -5.908  -1.745   2.043  0.00  0.00    -0.255 N 
ATOM     16  H   LIG    1       -5.573  -2.453   2.683  0.00  0.00    +0.158 HD
ATOM     17  C   LIG    1       -6.901  -0.928   2.524  0.00  0.00    +0.219 C 
ATOM     18  O   LIG    1       -7.391  -1.113   3.634  0.00  0.00    -0.275 OA
ATOM     19  C   LIG    1       -7.391   0.160   1.596  0.00  0.00    +0.098 C 
ATOM     20  C   LIG    1       -6.279   0.646   0.679  0.00  0.00    +0.041 C 
ENDBRANCH   4  12
BRANCH   1  21
ATOM     21  N   LIG    1       -0.852   1.915  -1.167  0.00  0.00    -0.343 N 
ATOM     22  H   LIG    1       -1.346   1.864  -0.268  0.00  0.00    +0.146 HD
BRANCH  21  23
ATOM     23  C   LIG    1        0.598   1.997  -1.006  0.00  0.00    +0.106 C 
BRANCH  23  27
ATOM     24  C   LIG    1        4.219  -0.544   1.238  0.00  0.00    +0.403 C 
ATOM     25  N   LIG    1        2.974  -0.126   0.844  0.00  0.00    -0.267 N 
ATOM     26  C   LIG    1        2.697   0.797  -0.240  0.00  0.00    +0.116 C 
ATOM     27  C   LIG    1        1.183   0.709  -0.434  0.00  0.00    +0.025 C 
ATOM     28  C   LIG    1        0.688   0.363   0.978  0.00  0.00    +0.025 C 
ATOM     29  C   LIG    1        1.763  -0.585   1.490  0.00  0.00    +0.111 C 
ATOM     30  O   LIG    1        4.407  -1.338   2.150  0.00  0.00    -0.226 OA
BRANCH  24  31
ATOM     31  O   LIG    1        5.195   0.037   0.495  0.00  0.00    -0.445 OA
BRANCH  31  33
ATOM     32  C   LIG    1        7.354   0.585  -0.295  0.00  0.00    +0.055 C 
ATOM     33  C   LIG    1        6.593  -0.259   0.740  0.00  0.00    +0.107 C 
ATOM     34  C   LIG    1        6.904  -1.738   0.487  0.00  0.00    +0.055 C 
ATOM     35  C   LIG    1        7.021   0.187   2.143  0.00  0.00    +0.055 C 
ENDBRANCH  31  33
ENDBRANCH  24  31
ENDBRANCH  23  27
ENDBRANCH  21  23
ENDBRANCH   1  21
TORSDOF 6