REMARK  Name = BDB023245
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.069   1.266  -1.915  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.514   1.332  -2.758  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.523   0.968  -0.663  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.215   0.732   0.316  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.927   0.930  -0.666  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.553   0.485   0.473  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.894   0.530   0.256  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.156   1.003  -1.019  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.496   1.118  -1.406  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.513   0.755  -0.517  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.220   0.269   0.766  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.815   1.573  -2.625  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.878   0.160   1.172  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.890   1.261  -1.608  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.262  -0.079   1.654  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.596  -0.491   1.315  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.724  -0.972   2.763  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.192  -0.984   2.766  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.693   1.496  -2.194  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.803   1.549  -3.640  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.104   2.619  -1.385  0.00  0.00    -0.150 OA
BRANCH  19  25
ATOM     22  C   LIG    1       -2.978  -3.704  -2.612  0.00  0.00    +0.044 C 
ATOM     23  C   LIG    1       -3.495  -2.453  -1.966  0.00  0.00    -0.048 A 
ATOM     24  C   LIG    1       -2.969  -1.204  -2.312  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1       -3.429  -0.032  -1.683  0.00  0.00    +0.150 A 
ATOM     26  C   LIG    1       -4.419  -0.100  -0.703  0.00  0.00    +0.147 A 
ATOM     27  C   LIG    1       -4.948  -1.351  -0.365  0.00  0.00    +0.048 A 
ATOM     28  C   LIG    1       -4.479  -2.518  -0.977  0.00  0.00    +0.007 A 
BRANCH  26  29
ATOM     29  O   LIG    1       -4.935   1.041  -0.161  0.00  0.00    -0.487 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -4.984   1.076   1.274  0.00  0.00    +0.167 C 
ATOM     31  C   LIG    1       -4.222   2.312   1.741  0.00  0.00    +0.051 C 
ATOM     32  C   LIG    1       -6.445   1.171   1.702  0.00  0.00    +0.051 C 
ENDBRANCH  29  30
ENDBRANCH  26  29
ENDBRANCH  19  25
ENDBRANCH   1  19
TORSDOF 6