REMARK  Name = BDB046189
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.994  -1.917   0.275  0.00  0.00    -0.492 OA
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1       -3.323  -1.569   0.132  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1       -4.421  -0.703  -0.051  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1       -4.252   0.671  -0.292  0.00  0.00    +0.022 A 
ATOM      5  C   LIG    1       -2.943   1.172  -0.359  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -1.842   0.337  -0.164  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1       -2.019  -1.025   0.089  0.00  0.00    +0.127 A 
BRANCH   3   8
ATOM      8  O   LIG    1       -5.711  -1.164  -0.017  0.00  0.00    -0.506 OA
ATOM      9  H   LIG    1       -5.742  -1.993   0.484  0.00  0.00    +0.292 HD
ENDBRANCH   3   8
BRANCH   2  10
ATOM     10  C   LIG    1       -3.497  -3.060   0.356  0.00  0.00    +0.042 C 
BRANCH  10  12
ATOM     11  C   LIG    1       -4.473  -3.012   2.720  0.00  0.00    +0.004 C 
ATOM     12  C   LIG    1       -3.345  -3.493   1.819  0.00  0.00    +0.001 C 
ENDBRANCH  10  12
ENDBRANCH   2  10
BRANCH   4  13
ATOM     13  C   LIG    1       -5.453   1.581  -0.523  0.00  0.00    +0.183 C 
BRANCH  13  14
ATOM     14  N   LIG    1       -5.316   2.857   0.273  0.00  0.00    -0.061 NA
ATOM     15  O   LIG    1       -6.258   3.028   1.058  0.00  0.00    -0.148 OA
ENDBRANCH  13  14
BRANCH  13  16
ATOM     16  C   LIG    1       -5.597   1.912  -2.020  0.00  0.00    +0.032 C 
ATOM     17  C   LIG    1       -6.919   2.594  -2.356  0.00  0.00    +0.006 C 
ENDBRANCH  13  16
ENDBRANCH   4  13
ENDBRANCH   1   7
BRANCH   1  18
ATOM     18  C   LIG    1        0.332  -1.424   0.477  0.00  0.00    +0.230 C 
BRANCH  18  19
ATOM     19  C   LIG    1        1.075  -1.354  -0.856  0.00  0.00    +0.052 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.539  -0.947  -0.719  0.00  0.00    +0.078 C 
BRANCH  20  21
ATOM     21  S   LIG    1        2.712   0.789  -0.185  0.00  0.00    -0.124 S 
BRANCH  21  22
ATOM     22  C   LIG    1        4.499   0.893  -0.147  0.00  0.00    +0.026 A 
ATOM     23  C   LIG    1        5.298   1.108  -1.280  0.00  0.00    +0.055 A 
ATOM     24 CL   LIG    1        4.630   1.296  -2.866  0.00  0.00    -0.082 Cl
ATOM     25  C   LIG    1        6.692   1.179  -1.161  0.00  0.00    +0.025 A 
ATOM     26  C   LIG    1        7.313   1.039   0.088  0.00  0.00    -0.035 A 
ATOM     27  C   LIG    1        6.514   0.845   1.220  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1        5.122   0.774   1.103  0.00  0.00    +0.016 A 
BRANCH  26  29
ATOM     29  C   LIG    1        8.815   1.131   0.215  0.00  0.00    +0.155 C 
BRANCH  29  30
ATOM     30  C   LIG    1        9.327   2.514   0.566  0.00  0.00    +0.309 C 
ATOM     31  O   LIG    1        8.642   3.502   0.772  0.00  0.00    -0.251 OA
BRANCH  30  32
ATOM     32  O   LIG    1       10.682   2.557   0.640  0.00  0.00    -0.480 OA
ATOM     33  H   LIG    1       11.126   1.709   0.455  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  26  29
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 15