REMARK  Name = BDB056444
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.068  -0.976  -1.444  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1        0.042  -1.727  -1.013  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1       -1.140  -1.117  -0.804  0.00  0.00    +0.130 A 
ATOM      4  C   LIG    1       -1.291   0.231  -1.025  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1       -0.176   0.892  -1.472  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1       -0.225   2.579  -1.789  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1        1.016   0.329  -1.699  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1       -2.152  -1.962  -0.361  0.00  0.00    -0.279 N 
ATOM      9  H   LIG    1       -1.818  -2.914  -0.281  0.00  0.00    +0.155 HD
BRANCH   8  10
ATOM     10  C   LIG    1       -3.434  -1.691  -0.046  0.00  0.00    +0.164 A 
ATOM     11  S   LIG    1       -4.457  -2.981   0.472  0.00  0.00    -0.057 S 
ATOM     12  C   LIG    1       -5.766  -1.887   0.666  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1       -7.076  -2.378   1.178  0.00  0.00    +0.054 C 
ATOM     14  C   LIG    1       -5.356  -0.620   0.293  0.00  0.00    +0.083 A 
ATOM     15  N   LIG    1       -4.026  -0.520  -0.081  0.00  0.00    -0.224 NA
BRANCH  14  16
ATOM     16  C   LIG    1       -6.195   0.570   0.310  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -5.711   1.741   0.908  0.00  0.00    +0.010 A 
ATOM     18  C   LIG    1       -6.491   2.899   0.932  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -7.757   2.898   0.350  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1       -8.241   1.743  -0.263  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1       -7.462   0.584  -0.287  0.00  0.00    +0.010 A 
ENDBRANCH  14  16
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  22
ATOM     22  S   LIG    1        2.614  -1.800  -1.695  0.00  0.00    -0.071 S 
BRANCH  22  23
ATOM     23  C   LIG    1        3.481  -1.290  -0.161  0.00  0.00    +0.162 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.624  -1.617   1.052  0.00  0.00    +0.318 C 
ATOM     25  O   LIG    1        1.935  -0.843   1.698  0.00  0.00    -0.250 OA
BRANCH  24  26
ATOM     26  O   LIG    1        2.671  -2.922   1.395  0.00  0.00    -0.480 OA
ATOM     27  H   LIG    1        2.050  -2.993   2.150  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  28
ATOM     28  C   LIG    1        3.932   0.181  -0.126  0.00  0.00    +0.026 C 
BRANCH  28  29
ATOM     29  C   LIG    1        4.833   0.643  -1.278  0.00  0.00    +0.002 C 
BRANCH  29  30
ATOM     30  C   LIG    1        6.129  -0.147  -1.465  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   LIG    1        7.076  -0.206  -0.262  0.00  0.00    -0.000 C 
BRANCH  31  33
ATOM     32  C   LIG    1        6.994   1.928   1.148  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1        7.745   1.123   0.099  0.00  0.00    -0.003 C 
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 12