@<TRIPOS>COMMENT
 LIGANDBOX_ID = HTS2204-01076016-01
 SOURCE = Namiki2204
 SOURCE_ID = NS-007347376-0000
 MOLECULAR_FORMULA = C13H13N2O3Br
 MOLECULAR_WEIGHT = 325.162
 MOLECULAR_CHARGE = 0
 NUM_OF_DONOR = 1
 NUM_OF_ACCEPTOR = 3
 NUM_OF_CHIRAL_ATOMS = 0
 TPSA = 60.3300
 HOMO = -8.6798
 LUMO = -0.1426
 mLOGS = -4.032
 mLOGD = 2.518
 mLOGPA = -5.049

@<TRIPOS>MOLECULE
HTS2204-01076016-01
 32 33 0 0 0
SMALL
MOPAC_AM1BCC

@<TRIPOS>ATOM
   1 N1        6.4090     4.1990    -1.3300 N.ar   1 LGD  -0.0939
   2 C1        6.4680     2.9720    -0.7000 C.ar   1 LGD  -0.0172
   3 C2        5.9290     3.9700    -2.6370 C.ar   1 LGD  -0.0932
   4 C3        6.0510     1.9900    -1.5450 C.ar   1 LGD  -0.0954
   5 C4        5.6940     2.6040    -2.7970 C.ar   1 LGD  -0.1843
   6 C5        6.8470     5.4900    -0.7720 C.3    1 LGD  -0.0027
   7 C6        8.3670     5.6570    -0.8290 C.2    1 LGD   0.6456
   8 C7        6.8880     2.7000     0.6100 C.ar   1 LGD  -0.1547
   9 C8       11.1270     4.7320     1.5930 C.2    1 LGD   0.6282
  10 C9        6.0200     0.6460    -1.1550 C.ar   1 LGD  -0.0465
  11 N2        9.1050     5.3510     0.3020 N.am   1 LGD  -0.5953
  12 O1        8.9350     6.0390    -1.8380 O.2    1 LGD  -0.5756
  13 O2       10.4490     4.4660     2.5740 O.2    1 LGD  -0.5338
  14 C10      10.5730     5.3360     0.2980 C.3    1 LGD   0.0634
  15 C11       6.4390     0.3340     0.1550 C.ar   1 LGD  -0.0469
  16 C12       6.8710     1.3550     1.0350 C.ar   1 LGD  -0.0828
  17 O3       12.4740     4.5250     1.5020 O.3    1 LGD  -0.4265
  18 Br1       6.4220    -1.4820     0.7450 Br     1 LGD  -0.1068
  19 C13      13.1690     3.9540     2.6270 C.3    1 LGD   0.1298
  20 H1        5.8010     4.7790    -3.3450 H      1 LGD   0.1742
  21 H2        5.3260     2.1260    -3.6980 H      1 LGD   0.1637
  22 H3        6.3860     6.3070    -1.3410 H      1 LGD   0.0804
  23 H4        6.5170     5.5670     0.2710 H      1 LGD   0.0804
  24 H5        7.2150     3.4880     1.2810 H      1 LGD   0.1332
  25 H6        5.6860    -0.1290    -1.8400 H      1 LGD   0.1515
  26 H7        8.6230     5.0640     1.1420 H      1 LGD   0.3310
  27 H8       10.9660     6.3550     0.1940 H      1 LGD   0.0866
  28 H9       10.9410     4.7350    -0.5440 H      1 LGD   0.0866
  29 H10       7.1910     1.1040     2.0420 H      1 LGD   0.1474
  30 H11      12.7580     2.9650     2.8660 H      1 LGD   0.0512
  31 H12      14.2350     3.8440     2.3910 H      1 LGD   0.0512
  32 H13      13.0690     4.6030     3.5060 H      1 LGD   0.0512
@<TRIPOS>BOND
     1     1     2   1
     2     1     3   1
     3     2     4  ar
     4     3     5   2
     5     1     6   1
     6     6     7   1
     7     2     8  ar
     8     9    14   1
     9     4    10  ar
    10     7    11  am
    11     7    12   2
    12     9    13   2
    13    11    14   1
    14    15    16  ar
    15     8    16  ar
    16     9    17   1
    17    15    18   1
    18    17    19   1
    19     4     5   1
    20    10    15  ar
    21     3    20   1
    22     5    21   1
    23     6    22   1
    24     6    23   1
    25     8    24   1
    26    10    25   1
    27    11    26   1
    28    14    27   1
    29    14    28   1
    30    16    29   1
    31    19    30   1
    32    19    31   1
    33    19    32   1