REMARK  Name = BDB003654
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.782   0.350  -0.487  0.00  0.00    +0.111 A 
ATOM      2  C   LIG    1       -0.545   0.713  -0.234  0.00  0.00    +0.053 A 
ATOM      3  C   LIG    1       -1.374  -0.115   0.539  0.00  0.00    +0.055 A 
ATOM      4  C   LIG    1       -0.814  -1.271   1.118  0.00  0.00    +0.062 A 
ATOM      5 CL   LIG    1       -1.622  -2.228   2.309  0.00  0.00    -0.082 Cl
ATOM      6  C   LIG    1        0.514  -1.633   0.842  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1        1.312  -0.832   0.028  0.00  0.00    +0.030 A 
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1       -2.698   0.349   0.700  0.00  0.00    -0.268 N 
ATOM      9  H   LIG    1       -2.847   1.347   0.597  0.00  0.00    +0.156 HD
ATOM     10  C   LIG    1       -3.904  -0.281   0.850  0.00  0.00    +0.308 C 
ATOM     11  N   LIG    1       -3.947  -1.612   0.541  0.00  0.00    -0.268 N 
ATOM     12  H   LIG    1       -3.064  -1.997   0.235  0.00  0.00    +0.156 HD
ATOM     13  O   LIG    1       -4.870   0.419   1.144  0.00  0.00    -0.252 OA
BRANCH  11  14
ATOM     14  C   LIG    1       -5.053  -2.499   0.596  0.00  0.00    +0.052 A 
ATOM     15  C   LIG    1       -4.882  -3.845   0.201  0.00  0.00    +0.074 A 
ATOM     16  C   LIG    1       -5.955  -4.748   0.251  0.00  0.00    +0.040 A 
ATOM     17  C   LIG    1       -7.202  -4.319   0.694  0.00  0.00    +0.042 A 
ATOM     18 CL   LIG    1       -8.516  -5.426   0.754  0.00  0.00    -0.084 Cl
ATOM     19  C   LIG    1       -7.387  -3.000   1.089  0.00  0.00    +0.022 A 
ATOM     20  C   LIG    1       -6.319  -2.096   1.041  0.00  0.00    +0.026 A 
BRANCH  15  21
ATOM     21  C   LIG    1       -3.616  -4.332  -0.265  0.00  0.00    +0.101 C 
ATOM     22  N   LIG    1       -2.575  -4.685  -0.638  0.00  0.00    -0.191 NA
ENDBRANCH  15  21
ENDBRANCH  11  14
ENDBRANCH   3   8
BRANCH   1  23
ATOM     23  S   LIG    1        1.819   1.393  -1.493  0.00  0.00    +0.075 S 
ATOM     24  O   LIG    1        2.316   0.550  -2.558  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        1.081   2.610  -1.768  0.00  0.00    -0.150 OA
BRANCH  23  26
ATOM     26  N   LIG    1        3.094   1.781  -0.406  0.00  0.00    -0.203 N 
BRANCH  26  27
ATOM     27  C   LIG    1        4.296   2.205  -1.086  0.00  0.00    +0.051 A 
ATOM     28  C   LIG    1        4.358   3.398  -1.812  0.00  0.00    +0.025 A 
ATOM     29  C   LIG    1        5.551   3.773  -2.433  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        6.679   2.961  -2.326  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        6.618   1.771  -1.600  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1        5.427   1.394  -0.979  0.00  0.00    +0.025 A 
ENDBRANCH  26  27
BRANCH  26  34
ATOM     33  C   LIG    1        3.585   2.333   1.954  0.00  0.00    +0.026 C 
ATOM     34  C   LIG    1        2.698   2.634   0.754  0.00  0.00    +0.128 C 
ENDBRANCH  26  34
ENDBRANCH  23  26
ENDBRANCH   1  23
TORSDOF 7