REMARK  Name = BDB048748
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.417  -1.329  -0.137  0.00  0.00    +0.164 C 
ATOM      2  C   LIG    1       -1.087  -1.113  -0.241  0.00  0.00    +0.121 C 
ATOM      3  N   LIG    1       -1.780  -2.266   0.285  0.00  0.00    -0.317 N 
ATOM      4  H   LIG    1       -2.753  -2.182   0.559  0.00  0.00    +0.148 HD
ATOM      5  C   LIG    1       -1.378  -3.530  -0.041  0.00  0.00    +0.154 C 
ATOM      6  S   LIG    1       -2.425  -4.789   0.292  0.00  0.00    -0.017 S 
ATOM      7  N   LIG    1       -0.148  -3.690  -0.615  0.00  0.00    -0.201 NA
ATOM      8  C   LIG    1        0.700  -2.710  -0.675  0.00  0.00    +0.023 C 
ATOM      9  C   LIG    1        2.064  -3.002  -1.253  0.00  0.00    +0.059 C 
ENDROOT
BRANCH   2  10
ATOM     10  C   LIG    1       -1.551   0.148   0.466  0.00  0.00    -0.023 A 
ATOM     11  C   LIG    1       -1.966   1.260  -0.286  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1       -2.361   2.428   0.360  0.00  0.00    +0.117 A 
ATOM     13  C   LIG    1       -2.353   2.515   1.747  0.00  0.00    +0.045 A 
ATOM     14  C   LIG    1       -1.945   1.419   2.504  0.00  0.00    +0.004 A 
ATOM     15  C   LIG    1       -1.545   0.242   1.869  0.00  0.00    +0.006 A 
BRANCH  12  16
ATOM     16  O   LIG    1       -2.764   3.526  -0.341  0.00  0.00    -0.507 OA
ATOM     17  H   LIG    1       -2.746   3.319  -1.289  0.00  0.00    +0.292 HD
ENDBRANCH  12  16
ENDBRANCH   2  10
BRANCH   1  18
ATOM     18  C   LIG    1        1.103  -0.230  -0.901  0.00  0.00    +0.318 C 
ATOM     19  O   LIG    1        0.991  -0.050  -2.106  0.00  0.00    -0.250 OA
BRANCH  18  20
ATOM     20  O   LIG    1        1.849   0.539  -0.062  0.00  0.00    -0.464 OA
BRANCH  20  22
ATOM     21  C   LIG    1        3.227   2.440   0.378  0.00  0.00    +0.048 C 
ATOM     22  C   LIG    1        2.494   1.654  -0.691  0.00  0.00    +0.229 C 
ENDBRANCH  20  22
ENDBRANCH  18  20
ENDBRANCH   1  18
TORSDOF 5