REMARK  Name = BDB044068
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.121  -0.717   2.003  0.00  0.00    +0.048 A 
ATOM      2  C   LIG    1       -0.831   0.301   1.904  0.00  0.00    +0.025 A 
ATOM      3  C   LIG    1       -2.187   0.001   1.728  0.00  0.00    +0.010 A 
ATOM      4  C   LIG    1       -2.614  -1.326   1.610  0.00  0.00    -0.021 A 
ATOM      5  C   LIG    1       -1.654  -2.342   1.694  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1       -0.296  -2.039   1.868  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -4.026  -1.703   1.457  0.00  0.00    +0.058 C 
ATOM      8  C   LIG    1       -4.960  -1.016   0.785  0.00  0.00    +0.176 C 
ATOM      9  C   LIG    1       -6.369  -1.471   0.665  0.00  0.00    +0.231 C 
ATOM     10  O   LIG    1       -6.896  -2.469   1.104  0.00  0.00    -0.283 OA
ATOM     11  C   LIG    1       -6.986  -0.417  -0.131  0.00  0.00    +0.068 A 
ATOM     12  C   LIG    1       -5.998   0.524  -0.418  0.00  0.00    +0.152 A 
ATOM     13  C   LIG    1       -6.294   1.647  -1.167  0.00  0.00    +0.079 A 
ATOM     14  C   LIG    1       -7.620   1.804  -1.615  0.00  0.00    +0.017 A 
ATOM     15  C   LIG    1       -8.607   0.841  -1.318  0.00  0.00    +0.002 A 
ATOM     16  C   LIG    1       -8.291  -0.292  -0.565  0.00  0.00    +0.015 A 
ATOM     17  O   LIG    1       -4.773   0.178   0.105  0.00  0.00    -0.451 OA
BRANCH  13  18
ATOM     18  C   LIG    1       -5.252   2.661  -1.449  0.00  0.00    +0.245 C 
ATOM     19  O   LIG    1       -4.314   2.861  -0.690  0.00  0.00    -0.270 OA
ATOM     20  N   LIG    1       -5.372   3.365  -2.616  0.00  0.00    -0.325 N 
ATOM     21  H   LIG    1       -4.593   3.970  -2.849  0.00  0.00    +0.145 HD
ATOM     22  H   LIG    1       -5.967   3.063  -3.374  0.00  0.00    +0.145 HD
ENDBRANCH  13  18
ENDBRANCH   4   7
BRANCH   1  23
ATOM     23  N   LIG    1        1.487  -0.325   2.087  0.00  0.00    -0.221 N 
ATOM     24  H   LIG    1        1.695   0.671   2.171  0.00  0.00    +0.173 HD
BRANCH  23  25
ATOM     25  S   LIG    1        2.693  -1.253   2.774  0.00  0.00    +0.044 S 
ATOM     26  O   LIG    1        3.679  -0.312   3.267  0.00  0.00    -0.155 OA
ATOM     27  O   LIG    1        2.115  -2.229   3.675  0.00  0.00    -0.155 OA
BRANCH  25  28
ATOM     28  C   LIG    1        3.401  -2.128   1.386  0.00  0.00    +0.204 C 
BRANCH  28  29
ATOM     29  C   LIG    1        3.482  -1.335   0.084  0.00  0.00    +0.109 C 
BRANCH  29  34
ATOM     30  C   LIG    1        7.339   1.880  -2.049  0.00  0.00    +0.105 C 
ATOM     31  N   LIG    1        6.779   0.608  -1.600  0.00  0.00    -0.303 NA
ATOM     32  C   LIG    1        6.769   0.543  -0.123  0.00  0.00    +0.099 C 
ATOM     33  C   LIG    1        5.764  -0.500   0.409  0.00  0.00    +0.100 C 
ATOM     34  N   LIG    1        4.360  -0.158   0.089  0.00  0.00    -0.298 NA
ATOM     35  C   LIG    1        4.271   0.609  -1.173  0.00  0.00    +0.100 C 
ATOM     36  C   LIG    1        5.435   0.367  -2.160  0.00  0.00    +0.099 C 
ENDBRANCH  29  34
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  23  25
ENDBRANCH   1  23
TORSDOF 7