REMARK  Name = BDB058644
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.868  -0.887   0.343  0.00  0.00    +0.078 A 
ATOM      2  N   LIG    1        1.127  -2.204   0.245  0.00  0.00    -0.212 NA
ATOM      3  C   LIG    1        2.373  -2.573   0.581  0.00  0.00    +0.272 A 
ATOM      4  N   LIG    1        3.384  -1.792   0.998  0.00  0.00    -0.197 NA
ATOM      5  C   LIG    1        3.097  -0.491   1.097  0.00  0.00    +0.124 A 
ATOM      6  C   LIG    1        1.845   0.006   0.762  0.00  0.00    +0.072 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -3.129   0.288  -0.810  0.00  0.00    +0.121 A 
ATOM      8  C   LIG    1       -2.534  -0.839  -1.365  0.00  0.00    +0.046 A 
ATOM      9  C   LIG    1       -1.238  -1.212  -0.981  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -0.498  -0.471  -0.040  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -1.124   0.659   0.513  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1       -2.418   1.034   0.130  0.00  0.00    +0.046 A 
BRANCH   7  13
ATOM     13  O   LIG    1       -4.379   0.764  -1.091  0.00  0.00    -0.492 OA
BRANCH  13  14
ATOM     14  C   LIG    1       -5.175   0.005  -2.000  0.00  0.00    +0.230 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -6.541   0.675  -2.153  0.00  0.00    +0.056 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -7.313   0.703  -0.827  0.00  0.00    +0.087 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -9.165   1.639   0.392  0.00  0.00    +0.104 C 
ATOM     18  N   LIG    1       -8.624   1.370  -0.943  0.00  0.00    -0.308 NA
ATOM     19  C   LIG    1       -9.584   0.570  -1.708  0.00  0.00    +0.104 C 
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   7  13
ENDBRANCH   1  10
BRANCH   3  20
ATOM     20  S   LIG    1        2.734  -4.311   0.422  0.00  0.00    +0.029 S 
ATOM     21  O   LIG    1        2.563  -4.689  -0.972  0.00  0.00    -0.167 OA
ATOM     22  O   LIG    1        2.038  -5.022   1.483  0.00  0.00    -0.167 OA
ATOM     23  C   LIG    1        4.467  -4.433   0.772  0.00  0.00    +0.204 C 
ENDBRANCH   3  20
BRANCH   5  24
ATOM     24  N   LIG    1        4.086   0.429   1.482  0.00  0.00    -0.329 N 
ATOM     25  H   LIG    1        3.710   1.040   2.205  0.00  0.00    +0.147 HD
BRANCH  24  26
ATOM     26  C   LIG    1        5.384  -0.116   1.887  0.00  0.00    +0.105 C 
BRANCH  26  27
ATOM     27  C   LIG    1        6.267  -0.444   0.682  0.00  0.00    +0.042 C 
BRANCH  27  28
ATOM     28  C   LIG    1        6.512   0.749  -0.243  0.00  0.00    +0.145 C 
BRANCH  28  29
ATOM     29  N   LIG    1        7.115   1.889   0.418  0.00  0.00    -0.271 N 
ATOM     30  N   LIG    1        8.310   1.758   1.027  0.00  0.00    -0.180 NA
ATOM     31  C   LIG    1        8.555   2.980   1.507  0.00  0.00    +0.134 A 
ATOM     32  C   LIG    1        7.519   3.887   1.219  0.00  0.00    +0.041 A 
ATOM     33  C   LIG    1        6.598   3.150   0.513  0.00  0.00    +0.108 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH   5  24
TORSDOF 12