REMARK  Name = BDB052142
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.680   0.632  -1.742  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1       -2.443   0.073  -0.711  0.00  0.00    +0.056 A 
ATOM      3  C   LIG    1       -3.812   0.371  -0.572  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -4.394   1.232  -1.513  0.00  0.00    +0.050 A 
ATOM      5  N   LIG    1       -5.754   1.527  -1.434  0.00  0.00    -0.322 N 
ATOM      6  H   LIG    1       -6.185   2.146  -2.107  0.00  0.00    +0.169 HD
ATOM      7  C   LIG    1       -6.589   1.008  -0.491  0.00  0.00    +0.253 A 
ATOM      8  C   LIG    1       -5.992   0.080   0.522  0.00  0.00    +0.030 A 
ATOM      9  C   LIG    1       -7.020  -0.457   1.483  0.00  0.00    +0.110 C 
ATOM     10  S   LIG    1       -6.467  -1.910   2.419  0.00  0.00    -0.156 S 
ATOM     11  C   LIG    1       -4.821  -1.301   2.836  0.00  0.00    +0.074 C 
ATOM     12  C   LIG    1       -4.004  -1.049   1.570  0.00  0.00    +0.047 C 
ATOM     13  O   LIG    1       -7.779   1.307  -0.473  0.00  0.00    -0.268 OA
ATOM     14  C   LIG    1       -3.643   1.802  -2.541  0.00  0.00    +0.030 A 
ATOM     15  C   LIG    1       -4.666  -0.190   0.511  0.00  0.00    -0.028 A 
ATOM     16  C   LIG    1       -2.287   1.502  -2.648  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1  17
ATOM     17  O   LIG    1       -0.349   0.426  -1.974  0.00  0.00    -0.489 OA
BRANCH  17  21
ATOM     18  N   LIG    1        2.969  -1.313   0.003  0.00  0.00    -0.302 NA
ATOM     19  C   LIG    1        1.856  -0.816   0.826  0.00  0.00    +0.088 C 
ATOM     20  C   LIG    1        0.908   0.126   0.087  0.00  0.00    +0.060 C 
ATOM     21  C   LIG    1        0.370  -0.529  -1.187  0.00  0.00    +0.176 C 
ATOM     22  C   LIG    1        1.538  -1.029  -2.041  0.00  0.00    +0.060 C 
ATOM     23  C   LIG    1        2.457  -1.937  -1.229  0.00  0.00    +0.088 C 
BRANCH  18  24
ATOM     24  C   LIG    1        4.000  -0.301  -0.291  0.00  0.00    +0.084 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.831   0.077   0.947  0.00  0.00    +0.018 C 
BRANCH  25  27
ATOM     26  C   LIG    1        6.589   1.562   1.959  0.00  0.00    +0.007 C 
ATOM     27  C   LIG    1        5.931   1.117   0.650  0.00  0.00    -0.016 C 
ATOM     28  C   LIG    1        7.001   0.588  -0.306  0.00  0.00    +0.007 C 
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  18  24
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5