REMARK  Name = BDB048621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.289  -2.083  -1.083  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1        2.216  -2.693   0.175  0.00  0.00    +0.004 A 
ATOM      3  C   LIG    1        1.610  -2.034   1.247  0.00  0.00    +0.004 A 
ATOM      4  C   LIG    1        1.073  -0.752   1.081  0.00  0.00    -0.047 A 
ATOM      5  C   LIG    1        1.139  -0.146  -0.179  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        1.742  -0.806  -1.251  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1        2.990  -2.775  -2.232  0.00  0.00    +0.078 C 
BRANCH   7   8
ATOM      8  C   LIG    1        4.486  -2.422  -2.291  0.00  0.00    +0.230 C 
BRANCH   8   9
ATOM      9  C   LIG    1        5.212  -3.457  -3.159  0.00  0.00    +0.334 C 
ATOM     10  O   LIG    1        4.774  -4.519  -3.569  0.00  0.00    -0.248 OA
BRANCH   9  11
ATOM     11  O   LIG    1        6.494  -3.125  -3.430  0.00  0.00    -0.479 OA
ATOM     12  H   LIG    1        6.811  -3.857  -3.998  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  O   LIG    1        4.617  -1.109  -2.851  0.00  0.00    -0.365 OA
BRANCH  13  15
ATOM     14  C   LIG    1        5.221   0.388  -1.044  0.00  0.00    +0.034 C 
ATOM     15  C   LIG    1        5.683  -0.343  -2.290  0.00  0.00    +0.157 C 
ENDBRANCH  13  15
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  16
ATOM     16  C   LIG    1        0.413  -0.041   2.235  0.00  0.00    +0.038 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -1.100  -0.269   2.247  0.00  0.00    +0.046 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.760   0.383   3.457  0.00  0.00    +0.231 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -1.509   1.803   3.488  0.00  0.00    -0.474 OA
BRANCH  19  20
ATOM     20  C   LIG    1       -2.218   2.729   2.798  0.00  0.00    +0.228 C 
ATOM     21  S   LIG    1       -1.720   4.300   3.024  0.00  0.00    +0.006 S 
BRANCH  20  22
ATOM     22  N   LIG    1       -3.241   2.293   2.002  0.00  0.00    -0.305 N 
ATOM     23  H   LIG    1       -3.420   1.306   1.923  0.00  0.00    +0.150 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -4.085   3.146   1.185  0.00  0.00    +0.140 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.140   2.330   0.489  0.00  0.00    -0.030 A 
ATOM     26  C   LIG    1       -4.934   1.856  -0.813  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -5.906   1.076  -1.441  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -7.083   0.753  -0.772  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -7.294   1.213   0.525  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -6.326   1.996   1.155  0.00  0.00    +0.005 A 
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   4  16
TORSDOF 14