REMARK  Name = BDB043657
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.097  -0.228  -1.786  0.00  0.00    +0.045 A 
ATOM      2  C   LIG    1        0.554   1.090  -2.036  0.00  0.00    +0.341 A 
ATOM      3  O   LIG    1        0.171   1.843  -2.926  0.00  0.00    -0.245 OA
ATOM      4  O   LIG    1        1.627   1.436  -1.235  0.00  0.00    -0.422 OA
ATOM      5  C   LIG    1        2.095   0.582  -0.226  0.00  0.00    +0.143 A 
ATOM      6  C   LIG    1        1.499  -0.655   0.010  0.00  0.00    +0.021 A 
ATOM      7  C   LIG    1        2.025  -1.433   1.054  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1        3.114  -0.984   1.811  0.00  0.00    +0.047 A 
ATOM      9  C   LIG    1        3.702   0.245   1.526  0.00  0.00    +0.135 A 
ATOM     10  C   LIG    1        3.180   1.049   0.517  0.00  0.00    +0.093 A 
ATOM     11  C   LIG    1        0.357  -1.070  -0.829  0.00  0.00    -0.030 A 
ATOM     12  C   LIG    1       -0.249  -2.422  -0.547  0.00  0.00    +0.045 C 
ENDROOT
BRANCH   1  13
ATOM     13  C   LIG    1       -1.268  -0.516  -2.704  0.00  0.00    +0.080 C 
BRANCH  13  17
ATOM     14  C   LIG    1       -4.276   0.501  -0.588  0.00  0.00    +0.175 A 
ATOM     15  C   LIG    1       -2.993   0.514  -1.132  0.00  0.00    +0.168 A 
ATOM     16  F   LIG    1       -2.131   1.474  -0.767  0.00  0.00    -0.202 F 
ATOM     17  C   LIG    1       -2.633  -0.468  -2.055  0.00  0.00    -0.003 A 
ATOM     18  C   LIG    1       -3.614  -1.402  -2.415  0.00  0.00    +0.026 A 
ATOM     19  C   LIG    1       -4.871  -1.329  -1.824  0.00  0.00    +0.113 A 
ATOM     20  N   LIG    1       -5.223  -0.400  -0.912  0.00  0.00    -0.236 NA
BRANCH  14  21
ATOM     21  N   LIG    1       -4.643   1.429   0.427  0.00  0.00    -0.187 N 
ATOM     22  H   LIG    1       -4.114   2.294   0.318  0.00  0.00    +0.176 HD
BRANCH  21  23
ATOM     23  S   LIG    1       -4.331   0.882   1.978  0.00  0.00    +0.110 S 
ATOM     24  O   LIG    1       -4.606   1.979   2.874  0.00  0.00    -0.138 OA
ATOM     25  O   LIG    1       -3.060   0.200   2.013  0.00  0.00    -0.138 OA
BRANCH  23  27
ATOM     26  C   LIG    1       -6.905   0.199   2.183  0.00  0.00    +0.129 C 
ATOM     27  N   LIG    1       -5.516  -0.269   2.223  0.00  0.00    -0.180 NA
ATOM     28  H   LIG    1       -5.299  -0.798   3.066  0.00  0.00    +0.149 HD
ENDBRANCH  23  27
ENDBRANCH  21  23
ENDBRANCH  14  21
ENDBRANCH  13  17
ENDBRANCH   1  13
BRANCH   9  29
ATOM     29  O   LIG    1        4.735   0.667   2.323  0.00  0.00    -0.424 OA
BRANCH  29  30
ATOM     30  C   LIG    1        5.958   0.886   1.701  0.00  0.00    +0.323 A 
ATOM     31  N   LIG    1        6.213   0.327   0.502  0.00  0.00    -0.203 NA
ATOM     32  C   LIG    1        7.433   0.565  -0.013  0.00  0.00    +0.118 A 
ATOM     33  C   LIG    1        8.392   1.318   0.621  0.00  0.00    +0.040 A 
ATOM     34  C   LIG    1        8.031   1.829   1.845  0.00  0.00    +0.118 A 
ATOM     35  N   LIG    1        6.827   1.626   2.411  0.00  0.00    -0.203 NA
ENDBRANCH  29  30
ENDBRANCH   9  29
TORSDOF 7