REMARK  Name = BDB058634
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.610   2.754  -0.899  0.00  0.00    +0.136 A 
ATOM      2  S   LIG    1       -0.695   2.668  -2.338  0.00  0.00    -0.061 S 
ATOM      3  C   LIG    1        0.634   2.030  -1.450  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        0.280   1.946  -0.104  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        1.233   1.468   0.812  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        2.502   1.078   0.357  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1        2.843   1.121  -0.998  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1        1.905   1.638  -1.907  0.00  0.00    +0.040 A 
ATOM      9  N   LIG    1       -1.009   2.363   0.202  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1        4.117   0.808  -1.480  0.00  0.00    -0.340 N 
ATOM     11  H   LIG    1        4.109   0.543  -2.463  0.00  0.00    +0.146 HD
BRANCH  10  12
ATOM     12  C   LIG    1        5.022  -0.015  -0.690  0.00  0.00    +0.137 C 
BRANCH  12  13
ATOM     13  C   LIG    1        6.256  -0.317  -1.507  0.00  0.00    -0.029 A 
ATOM     14  C   LIG    1        7.179   0.702  -1.794  0.00  0.00    +0.025 A 
ATOM     15  C   LIG    1        8.313   0.428  -2.559  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1        9.436   1.685  -2.903  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1        8.541  -0.856  -3.048  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1        7.627  -1.874  -2.774  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        6.489  -1.605  -2.010  0.00  0.00    +0.005 A 
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   7  10
BRANCH   1  20
ATOM     20  S   LIG    1       -3.246   3.358  -0.862  0.00  0.00    -0.084 S 
BRANCH  20  21
ATOM     21  C   LIG    1       -4.031   2.440   0.512  0.00  0.00    +0.161 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.725   3.071   1.863  0.00  0.00    +0.318 C 
ATOM     23  O   LIG    1       -4.602   3.511   2.598  0.00  0.00    -0.250 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -2.430   3.084   2.242  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -1.810   2.746   1.554  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  21  22
BRANCH  21  26
ATOM     26  C   LIG    1       -3.797   0.923   0.488  0.00  0.00    +0.026 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -4.809   0.173   1.365  0.00  0.00    +0.002 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -4.582  -1.340   1.303  0.00  0.00    +0.000 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -5.593  -2.088   2.175  0.00  0.00    -0.000 C 
BRANCH  29  31
ATOM     30  C   LIG    1       -5.550  -4.293   0.891  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1       -5.348  -3.598   2.228  0.00  0.00    -0.003 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 12