@COMMENT
 LIGANDBOX_ID = HTS2204-04443661-01
 SOURCE = Namiki2204
 SOURCE_ID = NS-019665502-0000
 MOLECULAR_FORMULA = C12H10N4O2S2
 MOLECULAR_WEIGHT = 306.368
 MOLECULAR_CHARGE = 0
 NUM_OF_DONOR = 0
 NUM_OF_ACCEPTOR = 6
 NUM_OF_CHIRAL_ATOMS = 0
 TPSA = 73.9300
 HOMO = -9.0164
 LUMO = -0.8565
 mLOGS = -2.818
 mLOGD = 2.014
 mLOGPA = -5.507

@MOLECULE
HTS2204-04443661-01
 30 32 0 0 0
SMALL
MOPAC_AM1BCC

@ATOM
   1 O1        1.9480    -1.6110    -0.4830 O.co2  1 LGD  -0.3038
   2 S1       -0.5760     2.2600    -0.4190 S.3    1 LGD  -0.1750
   3 N1        0.7770    -2.4350     1.2980 N.ar   1 LGD  -0.3173
   4 C1        1.3480    -2.6630     0.1300 C.ar   1 LGD   0.4902
   5 C2        1.6650    -0.6830     0.4620 C.ar   1 LGD   0.6589
   6 N2        0.9940    -1.0970     1.5240 N.ar   1 LGD  -0.3999
   7 C3       -2.0360     2.3050     0.5210 C.ar   1 LGD   0.4952
   8 N3       -1.8980     2.1320     1.8230 N.ar   1 LGD  -0.3309
   9 N4       -0.5770     1.9010     2.1590 N.ar   1 LGD  -0.2764
  10 C4        0.2170     1.9260     1.1000 C.ar   1 LGD   0.3288
  11 C5        1.3800    -3.9610    -0.5670 C.ar   1 LGD  -0.1484
  12 O2        2.0750     0.6130     0.2790 O.3    1 LGD  -0.4380
  13 S2       -3.6420     2.6390    -0.1230 S.3    1 LGD  -0.3014
  14 C6        1.7010     1.6700     1.1890 C.3    1 LGD   0.1380
  15 C7        0.7610    -5.0940     0.0030 C.ar   1 LGD  -0.0878
  16 C8        2.0260    -4.0970    -1.8150 C.ar   1 LGD  -0.0878
  17 C9       -4.7530     1.7660     1.0630 C.3    1 LGD   0.0006
  18 C10       2.0520    -5.3370    -2.4750 C.ar   1 LGD  -0.1376
  19 C11       0.7870    -6.3320    -0.6590 C.ar   1 LGD  -0.1376
  20 C12       1.4330    -6.4550    -1.8980 C.ar   1 LGD  -0.1065
  21 H1        2.2370     2.5880     0.9190 H      1 LGD   0.0980
  22 H2        1.9820     1.4050     2.2160 H      1 LGD   0.0980
  23 H3        0.2550    -5.0220     0.9620 H      1 LGD   0.1493
  24 H4        2.5120    -3.2450    -2.2820 H      1 LGD   0.1493
  25 H5       -4.6550     2.2080     2.0620 H      1 LGD   0.0758
  26 H6       -5.7930     1.8620     0.7280 H      1 LGD   0.0758
  27 H7       -4.4840     0.7040     1.1060 H      1 LGD   0.0758
  28 H8        2.5530    -5.4290    -3.4340 H      1 LGD   0.1393
  29 H9        0.3060    -7.1970    -0.2110 H      1 LGD   0.1393
  30 H10       1.4530    -7.4130    -2.4090 H      1 LGD   0.1361
@BOND
     1     2    10   1
     2     3     4   2
     3     1     4   1
     4     1     5   1
     5     5     6   2
     6     2     7   1
     7     8     9   1
     8     9    10   2
     9    10    14   1
    10     4    11   1
    11     5    12   1
    12     7    13   1
    13    12    14   1
    14    11    15  ar
    15    11    16  ar
    16    13    17   1
    17    16    18  ar
    18    15    19  ar
    19    19    20  ar
    20     3     6   1
    21    18    20  ar
    22     7     8   2
    23    14    21   1
    24    14    22   1
    25    15    23   1
    26    16    24   1
    27    17    25   1
    28    17    26   1
    29    17    27   1
    30    18    28   1
    31    19    29   1
    32    20    30   1