REMARK  Name = BDB012230
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.506  -1.293  -2.265  0.00  0.00    +0.214 C 
ATOM      2  N   LIG    1        0.735  -1.103  -1.135  0.00  0.00    -0.312 N 
ATOM      3  H   LIG    1        0.810  -1.780  -0.385  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.350  -0.658  -3.301  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -0.375  -0.159  -1.115  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1       -0.702   0.256   0.330  0.00  0.00    +0.023 C 
ATOM      7  C   LIG    1       -1.750  -0.659   0.965  0.00  0.00    +0.015 C 
ATOM      8  C   LIG    1       -3.079  -0.655   0.184  0.00  0.00    +0.077 C 
ATOM      9  C   LIG    1       -2.908  -0.240  -1.288  0.00  0.00    +0.015 C 
ATOM     10  C   LIG    1       -1.589  -0.752  -1.854  0.00  0.00    +0.023 C 
BRANCH   8  11
ATOM     11  C   LIG    1       -4.110   0.189   0.852  0.00  0.00    +0.221 A 
ATOM     12  O   LIG    1       -3.815   1.507   1.078  0.00  0.00    -0.420 OA
ATOM     13  C   LIG    1       -4.960   1.947   1.695  0.00  0.00    +0.248 A 
ATOM     14  N   LIG    1       -5.858   0.991   1.827  0.00  0.00    -0.107 NA
ATOM     15  N   LIG    1       -5.306  -0.150   1.282  0.00  0.00    -0.112 NA
BRANCH  13  16
ATOM     16  C   LIG    1       -5.015   3.347   2.097  0.00  0.00    +0.038 A 
ATOM     17  C   LIG    1       -6.172   3.844   2.717  0.00  0.00    +0.013 A 
ATOM     18  C   LIG    1       -6.254   5.180   3.116  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -5.179   6.038   2.900  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1       -4.022   5.562   2.286  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1       -3.940   4.225   1.886  0.00  0.00    +0.013 A 
ENDBRANCH  13  16
ENDBRANCH   8  11
ENDBRANCH   2   5
BRANCH   1  22
ATOM     22  C   LIG    1        2.524  -2.405  -2.103  0.00  0.00    +0.107 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.623  -2.376  -3.159  0.00  0.00    +0.086 C 
BRANCH  23  24
ATOM     24  S   LIG    1        4.860  -1.064  -2.882  0.00  0.00    -0.087 S 
BRANCH  24  27
ATOM     25  C   LIG    1        6.290  -3.236   0.059  0.00  0.00    +0.124 A 
ATOM     26  N   LIG    1        5.540  -2.865  -1.026  0.00  0.00    -0.209 NA
ATOM     27  C   LIG    1        5.740  -1.693  -1.523  0.00  0.00    +0.171 A 
ATOM     28  N   LIG    1        6.656  -0.808  -1.060  0.00  0.00    -0.302 N 
ATOM     29  H   LIG    1        6.774   0.080  -1.522  0.00  0.00    +0.171 HD
ATOM     30  C   LIG    1        7.468  -1.117  -0.018  0.00  0.00    +0.254 A 
ATOM     31  O   LIG    1        8.345  -0.370   0.397  0.00  0.00    -0.268 OA
ATOM     32  C   LIG    1        7.231  -2.435   0.586  0.00  0.00    +0.113 A 
BRANCH  25  33
ATOM     33  N   LIG    1        6.060  -4.480   0.603  0.00  0.00    -0.343 N 
ATOM     34  H   LIG    1        5.637  -5.083  -0.098  0.00  0.00    +0.144 HD
ATOM     35  H   LIG    1        6.879  -4.899   1.031  0.00  0.00    +0.144 HD
ENDBRANCH  25  33
ENDBRANCH  24  27
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 8