REMARK  Name = BDB015668
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.247   0.580   0.427  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        1.041  -0.309  -0.544  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -0.230  -0.441  -0.934  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.267   0.263  -0.451  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.007   1.149   0.530  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        0.267   1.340   1.019  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.193   1.862   1.070  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -2.108   3.154   1.444  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -3.199   3.857   1.937  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -3.014   5.248   2.320  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -4.462   3.283   2.066  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -5.459   3.857   2.493  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -4.569   1.866   1.637  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -3.496   1.218   1.169  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1        2.591   0.650   0.856  0.00  0.00    -0.203 N 
ATOM     16  H   LIG    1        2.963   1.588   0.992  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        2.995  -0.307   2.171  0.00  0.00    +0.047 S 
ATOM     18  O   LIG    1        4.114   0.384   2.782  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        1.804  -0.553   2.957  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.624  -1.854   1.460  0.00  0.00    +0.148 C 
ATOM     21  C   LIG    1        2.506  -2.887   1.315  0.00  0.00    +0.033 C 
BRANCH  20  22
ATOM     22  C   LIG    1        4.378  -1.680   0.132  0.00  0.00    +0.027 C 
BRANCH  22  24
ATOM     23  C   LIG    1        6.439  -0.852  -1.059  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        5.663  -0.857   0.250  0.00  0.00    -0.001 C 
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   3  25
ATOM     25  O   LIG    1       -0.439  -1.376  -1.941  0.00  0.00    -0.422 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -1.748  -1.747  -2.149  0.00  0.00    +0.153 A 
ATOM     27  C   LIG    1       -2.364  -2.696  -1.321  0.00  0.00    +0.084 A 
ATOM     28 CL   LIG    1       -1.523  -3.438  -0.007  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -3.686  -3.074  -1.557  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -4.389  -2.515  -2.624  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -3.770  -1.588  -3.464  0.00  0.00    +0.007 A 
ATOM     32  C   LIG    1       -2.438  -1.204  -3.247  0.00  0.00    -0.007 A 
ATOM     33  C   LIG    1       -1.789  -0.197  -4.152  0.00  0.00    +0.047 C 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8