REMARK  Name = BDB007938
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.307   1.127   1.519  0.00  0.00    -0.036 A 
ATOM      2  C   LIG    1       -2.558   1.505   0.191  0.00  0.00    +0.019 A 
ATOM      3  C   LIG    1       -3.155   2.735  -0.097  0.00  0.00    +0.008 A 
ATOM      4  C   LIG    1       -3.462   3.614   0.944  0.00  0.00    +0.015 A 
ATOM      5  C   LIG    1       -3.192   3.258   2.265  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -2.620   2.019   2.552  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -1.700  -0.222   1.822  0.00  0.00    +0.155 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -0.187  -0.225   1.805  0.00  0.00    +0.311 C 
ATOM      9  O   LIG    1        0.536   0.733   2.042  0.00  0.00    -0.250 OA
BRANCH   8  10
ATOM     10  O   LIG    1        0.263  -1.484   1.519  0.00  0.00    -0.464 OA
BRANCH  10  11
ATOM     11  C   LIG    1        1.692  -1.636   1.489  0.00  0.00    +0.237 C 
BRANCH  11  12
ATOM     12  C   LIG    1        2.251  -1.188   0.139  0.00  0.00    +0.076 C 
BRANCH  12  16
ATOM     13  C   LIG    1        6.540  -1.683  -0.048  0.00  0.00    +0.161 A 
ATOM     14  C   LIG    1        5.987  -0.544   0.571  0.00  0.00    +0.162 A 
ATOM     15  C   LIG    1        4.596  -0.392   0.621  0.00  0.00    +0.053 A 
ATOM     16  C   LIG    1        3.746  -1.359   0.061  0.00  0.00    -0.040 A 
ATOM     17  C   LIG    1        4.304  -2.488  -0.544  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1        5.691  -2.648  -0.600  0.00  0.00    +0.049 A 
BRANCH  13  20
ATOM     19  C   LIG    1        8.503  -2.863  -0.728  0.00  0.00    +0.277 C 
ATOM     20  O   LIG    1        7.911  -1.761  -0.056  0.00  0.00    -0.491 OA
ENDBRANCH  13  20
BRANCH  14  21
ATOM     21  O   LIG    1        6.884   0.355   1.094  0.00  0.00    -0.491 OA
ATOM     22  C   LIG    1        6.363   1.530   1.698  0.00  0.00    +0.277 C 
ENDBRANCH  14  21
ENDBRANCH  12  16
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   8  10
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   3  23
ATOM     23  S   LIG    1       -3.517   3.183  -1.782  0.00  0.00    -0.120 S 
BRANCH  23  24
ATOM     24  C   LIG    1       -5.224   2.542  -1.902  0.00  0.00    +0.110 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.272   1.075  -2.265  0.00  0.00    -0.023 A 
ATOM     26  C   LIG    1       -5.485   0.028  -1.346  0.00  0.00    +0.063 A 
ATOM     27  C   LIG    1       -5.430  -1.310  -1.777  0.00  0.00    +0.015 A 
ATOM     28  C   LIG    1       -5.191  -1.622  -3.114  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -4.995  -0.599  -4.033  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -5.030   0.732  -3.614  0.00  0.00    +0.005 A 
BRANCH  26  31
ATOM     31  C   LIG    1       -5.750   0.207   0.100  0.00  0.00    +0.337 C 
ATOM     32  O   LIG    1       -5.333  -0.513   0.989  0.00  0.00    -0.245 OA
BRANCH  31  33
ATOM     33  O   LIG    1       -6.616   1.200   0.352  0.00  0.00    -0.477 OA
ATOM     34  H   LIG    1       -6.714   1.182   1.327  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  26  31
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   3  23
TORSDOF 13