REMARK  Name = BDB015544
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.013  -0.142  -0.281  0.00  0.00    +0.142 A 
ATOM      2  N   LIG    1        0.998   1.196  -0.305  0.00  0.00    -0.196 NA
ATOM      3  C   LIG    1       -0.177   1.789  -0.003  0.00  0.00    +0.223 A 
ATOM      4  C   LIG    1       -1.322   1.092   0.353  0.00  0.00    +0.076 A 
ATOM      5  C   LIG    1       -1.258  -0.301   0.413  0.00  0.00    -0.008 A 
ATOM      6  C   LIG    1       -0.056  -0.934   0.093  0.00  0.00    +0.053 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.439  -1.103   0.780  0.00  0.00    -0.001 A 
ATOM      8  C   LIG    1       -2.969  -0.958   2.007  0.00  0.00    +0.097 A 
ATOM      9  N   LIG    1       -4.074  -1.685   2.418  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -4.575  -1.478   3.768  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -4.698  -2.628   1.600  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -5.667  -3.302   1.941  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -4.115  -2.794   0.229  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -4.775  -3.788  -0.670  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -3.048  -2.059  -0.126  0.00  0.00    +0.018 A 
ENDBRANCH   5   7
BRANCH   1  16
ATOM     16  N   LIG    1        2.292  -0.648  -0.611  0.00  0.00    -0.204 N 
ATOM     17  H   LIG    1        2.883   0.179  -0.741  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        2.361  -1.572  -2.021  0.00  0.00    +0.044 S 
ATOM     19  O   LIG    1        1.208  -2.440  -2.114  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        2.693  -0.660  -3.095  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.802  -2.582  -1.707  0.00  0.00    +0.188 C 
BRANCH  21  23
ATOM     22  C   LIG    1        2.799  -4.491  -0.336  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1        3.796  -3.344  -0.386  0.00  0.00    +0.021 C 
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   3  24
ATOM     24  O   LIG    1       -0.299   3.176  -0.043  0.00  0.00    -0.437 OA
BRANCH  24  25
ATOM     25  C   LIG    1        0.842   3.880  -0.363  0.00  0.00    +0.136 A 
ATOM     26  C   LIG    1        1.146   4.142  -1.711  0.00  0.00    -0.008 A 
ATOM     27  C   LIG    1        0.293   3.611  -2.827  0.00  0.00    +0.047 C 
ATOM     28  C   LIG    1        2.304   4.872  -2.008  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        3.118   5.359  -0.985  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        2.787   5.123   0.349  0.00  0.00    +0.007 A 
ATOM     31  C   LIG    1        1.638   4.393   0.678  0.00  0.00    -0.008 A 
ATOM     32  C   LIG    1        1.299   4.135   2.117  0.00  0.00    +0.047 C 
ENDBRANCH  24  25
ENDBRANCH   3  24
TORSDOF 7