REMARK  Name = BDB044934
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.260   0.720   1.308  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -1.404  -0.334   0.407  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1       -2.598  -1.063   0.362  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -3.661  -0.750   1.219  0.00  0.00    -0.042 A 
ATOM      5  C   LIG    1       -3.513   0.312   2.118  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -2.319   1.036   2.162  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.153   1.509   1.456  0.00  0.00    -0.490 OA
BRANCH   7   8
ATOM      8  C   LIG    1        0.935   1.276   0.556  0.00  0.00    +0.248 C 
BRANCH   8   9
ATOM      9  C   LIG    1        2.049   2.282   0.874  0.00  0.00    +0.150 C 
BRANCH   9  11
ATOM     10  C   LIG    1        2.913   3.034  -1.346  0.00  0.00    +0.134 C 
ATOM     11  N   LIG    1        3.121   2.279  -0.123  0.00  0.00    -0.285 N 
BRANCH  11  12
ATOM     12  C   LIG    1        3.973   1.227  -0.130  0.00  0.00    +0.291 A 
ATOM     13  O   LIG    1        4.827   1.111  -1.196  0.00  0.00    -0.424 OA
ATOM     14  C   LIG    1        5.545  -0.015  -0.929  0.00  0.00    +0.157 A 
ATOM     15  C   LIG    1        5.092  -0.527   0.273  0.00  0.00    +0.111 A 
ATOM     16  C   LIG    1        5.675  -1.698   0.775  0.00  0.00    +0.031 A 
ATOM     17  C   LIG    1        6.699  -2.299   0.026  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1        7.129  -1.747  -1.188  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1        6.555  -0.577  -1.701  0.00  0.00    +0.048 A 
ATOM     20  N   LIG    1        4.091   0.268   0.767  0.00  0.00    -0.195 NA
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1       -4.953  -1.533   1.152  0.00  0.00    +0.083 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -5.872  -1.062   0.070  0.00  0.00    +0.058 A 
ATOM     23  C   LIG    1       -6.113  -1.653  -1.109  0.00  0.00    +0.204 A 
ATOM     24  N   LIG    1       -7.022  -1.014  -1.891  0.00  0.00    -0.287 N 
ATOM     25  H   LIG    1       -7.321  -1.309  -2.807  0.00  0.00    +0.172 HD
ATOM     26  C   LIG    1       -7.565   0.131  -1.359  0.00  0.00    +0.291 A 
ATOM     27  O   LIG    1       -8.394   0.853  -1.884  0.00  0.00    -0.260 OA
ATOM     28  S   LIG    1       -6.858   0.379   0.240  0.00  0.00    -0.028 S 
BRANCH  23  29
ATOM     29  O   LIG    1       -5.536  -2.796  -1.560  0.00  0.00    -0.493 OA
ATOM     30  H   LIG    1       -5.896  -2.976  -2.442  0.00  0.00    +0.294 HD
ENDBRANCH  23  29
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 8