@<TRIPOS>COMMENT
 LIGANDBOX_ID = HTS1710-04536630-01
 SOURCE = Namiki1710
 SOURCE_ID = NS-020028208-0000
 MOLECULAR_FORMULA = C12H11N3O3F2
 MOLECULAR_WEIGHT = 283.234
 MOLECULAR_CHARGE = 0
 NUM_OF_DONOR = 1
 NUM_OF_ACCEPTOR = 5
 NUM_OF_CHIRAL_ATOMS = 0
 TPSA = 77.2500
 HOMO = -9.2761
 LUMO = -0.8956
 LOGP = 1.516
 LOGS = -2.925

@<TRIPOS>MOLECULE
HTS1710-04536630-01
 31 32 0 0 0
SMALL
USER_CHARGES

@<TRIPOS>ATOM
   1 C1        1.8450     1.8191     0.0446 C.ar   1 LGD   0.1839 
   2 C2        0.8010     0.7771     0.0526 C.2    1 LGD   0.6131 
   3 O1        3.1420     1.5311    -0.2504 O.co2  1 LGD  -0.1252 
   4 C3        1.6610     3.1351     0.3066 C.ar   1 LGD  -0.2702 
   5 N1        3.8580     2.7811    -0.1754 N.ar   1 LGD  -0.3353 
   6 N2        1.2040    -0.5239    -0.2534 N.am   1 LGD  -0.5511 
   7 N3       -0.9610    -1.5539    -0.3844 N.ar   1 LGD  -0.7507 
   8 C4        0.3870    -1.6409    -0.4174 C.ar   1 LGD   0.5735 
   9 C5        2.9520     3.6991     0.1526 C.ar   1 LGD   0.3144 
  10 C6       -1.7160    -2.6629    -0.5544 C.ar   1 LGD   0.6504 
  11 O2       -0.3600     1.0411     0.3206 O.2    1 LGD  -0.5414 
  12 O3       -3.0950    -2.5809    -0.5244 O.3    1 LGD  -0.4274 
  13 C7       -3.6580    -1.0099     1.2676 C.3    1 LGD   0.3644 
  14 C8       -3.8010    -1.3529    -0.2344 C.3    1 LGD   0.0889 
  15 F1       -4.2980    -1.9339     2.0156 F      1 LGD  -0.2475 
  16 F2       -4.2350     0.1851     1.5156 F      1 LGD  -0.2475 
  17 C9        1.0310    -2.8729    -0.6454 C.ar   1 LGD  -0.3137 
  18 C10       0.2600    -4.0309    -0.8304 C.ar   1 LGD  -0.0436 
  19 C11      -1.1370    -3.9229    -0.7834 C.ar   1 LGD  -0.2755 
  20 C12       3.1950     5.1711     0.3506 C.3    1 LGD  -0.1367 
  21 H1        0.7410     3.6461     0.5666 H      1 LGD   0.1938 
  22 H2        2.1960    -0.6659    -0.3794 H      1 LGD   0.3435 
  23 H3       -2.6060    -0.9669     1.5696 H      1 LGD   0.1180 
  24 H4       -4.8640    -1.4769    -0.4744 H      1 LGD   0.0851 
  25 H5       -3.4080    -0.5339    -0.8514 H      1 LGD   0.0851 
  26 H6        2.1160    -2.9319    -0.6784 H      1 LGD   0.1491 
  27 H7        0.7360    -4.9909    -1.0074 H      1 LGD   0.1463 
  28 H8       -1.7610    -4.8009    -0.9254 H      1 LGD   0.1658 
  29 H9        3.2310     5.4211     1.4176 H      1 LGD   0.0635 
  30 H10       4.1470     5.4791    -0.1004 H      1 LGD   0.0635 
  31 H11       2.3980     5.7671    -0.1104 H      1 LGD   0.0635 
@<TRIPOS>BOND
     1     1     2   1
     2     1     3   1
     3     1     4   2
     4     3     5   1
     5     2     6  am
     6     7     8  ar
     7     6     8   1
     8     4     9   1
     9     7    10  ar
    10     2    11   2
    11    10    12   1
    12    13    14   1
    13    12    14   1
    14    13    15   1
    15    13    16   1
    16     8    17  ar
    17    17    18  ar
    18    10    19  ar
    19     9    20   1
    20     5     9   2
    21    18    19  ar
    22     4    21   1
    23     6    22   1
    24    13    23   1
    25    14    24   1
    26    14    25   1
    27    17    26   1
    28    18    27   1
    29    19    28   1
    30    20    29   1
    31    20    30   1
    32    20    31   1