REMARK  Name = BDB052641
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        4.038   0.310   1.683  0.00  0.00    +0.106 A 
ATOM      2  C   LIG    1        2.680   0.163   1.362  0.00  0.00    +0.039 A 
ATOM      3  C   LIG    1        1.916   1.312   1.258  0.00  0.00    +0.010 A 
ATOM      4  C   LIG    1        0.495   1.562   0.940  0.00  0.00    +0.048 C 
ATOM      5  C   LIG    1        0.311   3.060   1.008  0.00  0.00    +0.249 C 
ATOM      6  N   LIG    1        1.556   3.573   1.330  0.00  0.00    -0.281 N 
ATOM      7  H   LIG    1        1.724   4.561   1.446  0.00  0.00    +0.155 HD
ATOM      8  O   LIG    1       -0.703   3.707   0.827  0.00  0.00    -0.270 OA
ATOM      9  C   LIG    1       -0.371   0.576   0.652  0.00  0.00    +0.039 C 
ATOM     10  C   LIG    1        2.499   2.565   1.480  0.00  0.00    +0.042 A 
ATOM     11  C   LIG    1        3.833   2.728   1.803  0.00  0.00    +0.026 A 
ATOM     12  C   LIG    1        4.616   1.577   1.906  0.00  0.00    +0.030 A 
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1       -1.754   0.647   0.314  0.00  0.00    +0.044 A 
ATOM     14  C   LIG    1       -2.656  -0.358  -0.049  0.00  0.00    -0.011 A 
ATOM     15  C   LIG    1       -3.915   0.270  -0.289  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -5.209  -0.259  -0.712  0.00  0.00    +0.165 C 
ATOM     17  C   LIG    1       -6.361   0.745  -0.745  0.00  0.00    +0.080 C 
ATOM     18  C   LIG    1       -5.897   2.164  -1.111  0.00  0.00    +0.014 C 
ATOM     19  C   LIG    1       -4.783   2.674  -0.182  0.00  0.00    +0.054 C 
ATOM     20  O   LIG    1       -5.385  -1.445  -0.979  0.00  0.00    -0.292 OA
ATOM     21  C   LIG    1       -3.746   1.617  -0.058  0.00  0.00    +0.027 A 
ATOM     22  N   LIG    1       -2.449   1.835   0.309  0.00  0.00    -0.358 N 
ATOM     23  H   LIG    1       -2.059   2.748   0.528  0.00  0.00    +0.166 HD
BRANCH  14  24
ATOM     24  C   LIG    1       -2.377  -1.829  -0.178  0.00  0.00    +0.049 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -2.055  -2.225  -1.615  0.00  0.00    +0.125 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -1.768  -3.694  -1.712  0.00  0.00    +0.305 C 
ATOM     27  O   LIG    1       -1.527  -4.465  -0.799  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -1.753  -4.125  -2.989  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1       -1.572  -5.085  -2.913  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  14  24
ENDBRANCH   9  13
BRANCH   1  30
ATOM     30  S   LIG    1        5.038  -1.154   1.821  0.00  0.00    +0.060 S 
ATOM     31  O   LIG    1        4.368  -2.029   2.758  0.00  0.00    -0.153 OA
ATOM     32  O   LIG    1        6.415  -0.752   2.012  0.00  0.00    -0.153 OA
BRANCH  30  34
ATOM     33  C   LIG    1        5.554  -1.047  -0.823  0.00  0.00    +0.131 C 
ATOM     34  N   LIG    1        4.916  -1.836   0.255  0.00  0.00    -0.183 NA
ATOM     35  C   LIG    1        5.342  -3.255   0.211  0.00  0.00    +0.131 C 
ENDBRANCH  30  34
ENDBRANCH   1  30
TORSDOF 7