REMARK  Name = BDB023141
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.381  -1.730   0.221  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.300  -1.723   0.974  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.016  -1.305  -1.059  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.791  -1.256  -2.002  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.370  -0.897  -1.121  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.140  -0.945   0.016  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.386  -0.512  -0.323  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.432  -0.180  -1.668  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.649   0.282  -2.182  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.762   0.398  -1.342  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.686   0.066   0.019  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.761   0.617  -3.474  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.473  -0.410   0.546  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        2.131  -0.429  -2.177  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.826   0.176   0.846  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.964   1.030   0.653  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.329   0.729   2.111  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.854   0.347   2.272  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.855  -2.373   0.612  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -1.809  -2.616   2.038  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.098  -3.448  -0.322  0.00  0.00    -0.150 OA
BRANCH  19  24
ATOM     22  C   LIG    1       -3.328   1.401   0.507  0.00  0.00    -0.043 A 
ATOM     23  C   LIG    1       -2.548   0.259   0.723  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1       -3.008  -1.027   0.365  0.00  0.00    +0.112 A 
ATOM     25  C   LIG    1       -4.302  -1.202  -0.168  0.00  0.00    -0.018 A 
ATOM     26  C   LIG    1       -5.060  -0.037  -0.406  0.00  0.00    +0.006 A 
ATOM     27  C   LIG    1       -4.584   1.236  -0.079  0.00  0.00    +0.004 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -3.709   3.482   1.888  0.00  0.00    +0.012 C 
ATOM     29  C   LIG    1       -2.794   2.770   0.888  0.00  0.00    +0.013 C 
ATOM     30  C   LIG    1       -2.558   3.638  -0.350  0.00  0.00    +0.012 C 
ENDBRANCH  22  29
BRANCH  25  31
ATOM     31  C   LIG    1       -4.912  -2.559  -0.495  0.00  0.00    +0.015 C 
ATOM     32  C   LIG    1       -4.803  -2.852  -1.993  0.00  0.00    +0.012 C 
ATOM     33  C   LIG    1       -6.372  -2.701  -0.034  0.00  0.00    +0.012 C 
ENDBRANCH  25  31
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 6