REMARK  Name = BDB013592
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.884   2.621   1.050  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1        0.286   1.829   0.529  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1        0.231   1.130  -0.694  0.00  0.00    -0.028 A 
ATOM      4  C   LIG    1        1.354   0.389  -1.114  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1        2.519   0.316  -0.334  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.553   1.011   0.881  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        1.449   1.751   1.308  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -1.005   1.150  -1.578  0.00  0.00    +0.145 C 
BRANCH   8   9
ATOM      9  N   LIG    1       -2.211   0.546  -0.943  0.00  0.00    -0.169 NA
ATOM     10  S   LIG    1       -3.642   0.886  -1.792  0.00  0.00    +0.065 S 
ATOM     11  O   LIG    1       -3.594   2.285  -2.169  0.00  0.00    -0.153 OA
ATOM     12  O   LIG    1       -3.812  -0.142  -2.798  0.00  0.00    -0.153 OA
ATOM     13  C   LIG    1       -4.961   0.729  -0.620  0.00  0.00    +0.147 A 
ATOM     14  C   LIG    1       -4.896  -0.048   0.537  0.00  0.00    +0.147 A 
ATOM     15  C   LIG    1       -5.957   0.006   1.452  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1       -7.084   0.791   1.205  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1       -7.159   1.546   0.041  0.00  0.00    +0.002 A 
ATOM     18  O   LIG    1       -3.884  -0.873   0.937  0.00  0.00    -0.486 OA
ATOM     19  C   LIG    1       -3.258  -1.614  -0.112  0.00  0.00    +0.186 C 
ATOM     20  C   LIG    1       -2.897  -2.982   0.466  0.00  0.00    +0.053 C 
ATOM     21  C   LIG    1       -6.098   1.522  -0.865  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1       -1.988  -0.883  -0.559  0.00  0.00    +0.154 C 
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   5  23
ATOM     23  C   LIG    1        3.725  -0.479  -0.838  0.00  0.00    +0.060 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.393  -1.346   0.234  0.00  0.00    -0.039 A 
ATOM     25  C   LIG    1        5.747  -1.239   0.591  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        6.299  -2.072   1.569  0.00  0.00    +0.038 A 
ATOM     27  C   LIG    1        5.505  -3.024   2.194  0.00  0.00    +0.123 A 
ATOM     28  F   LIG    1        6.039  -3.821   3.129  0.00  0.00    -0.205 F 
ATOM     29  C   LIG    1        4.167  -3.161   1.859  0.00  0.00    +0.038 A 
ATOM     30  C   LIG    1        3.615  -2.329   0.884  0.00  0.00    +0.007 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1        4.627   0.390  -1.735  0.00  0.00    +0.133 C 
BRANCH  31  32
ATOM     32  C   LIG    1        5.051   1.699  -1.124  0.00  0.00    +0.306 C 
ATOM     33  O   LIG    1        5.637   1.866  -0.067  0.00  0.00    -0.251 OA
BRANCH  32  34
ATOM     34  O   LIG    1        4.749   2.754  -1.906  0.00  0.00    -0.481 OA
ATOM     35  H   LIG    1        5.053   3.531  -1.390  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH  23  31
ENDBRANCH   5  23
TORSDOF 7