@<TRIPOS>COMMENT
 LIGANDBOX_ID = HTS2204-02891912-01
 SOURCE = Namiki2204
 SOURCE_ID = NS-015271329-0000
 MOLECULAR_FORMULA = C13H13N2OS2Cl
 MOLECULAR_WEIGHT = 312.843
 MOLECULAR_CHARGE = 0
 NUM_OF_DONOR = 1
 NUM_OF_ACCEPTOR = 2
 NUM_OF_CHIRAL_ATOMS = 1
 TPSA = 41.9900
 HOMO = -8.8786
 LUMO = -0.6398
 mLOGS = -3.974
 mLOGD = 2.392
 mLOGPA = -5.051

@<TRIPOS>MOLECULE
HTS2204-02891912-01
 32 33 0 0 0
SMALL
MOPAC_AM1BCC

@<TRIPOS>ATOM
   1 C1       -1.0590    -0.9540    -2.4980 C.ar   1 LGD   0.5190
   2 S1        0.4960    -1.6500    -1.9550 S.3    1 LGD  -0.3485
   3 C2        0.9510     0.8220    -0.7980 C.2    1 LGD   0.6582
   4 N1        1.0040     0.5440     0.5590 N.am   1 LGD  -0.5927
   5 S2        1.8780     0.7030     3.9340 S.3    1 LGD  -0.1487
   6 C3        0.4540     0.7550     2.9060 C.ar   1 LGD  -0.0729
   7 C4        1.6030    -0.1800    -1.7630 C.3    1 LGD  -0.0354
   8 N2       -1.1820    -0.6560    -3.8100 N.ar   1 LGD  -0.6209
   9 C5       -2.1140    -0.7490    -1.5800 C.ar   1 LGD  -0.0406
  10 C6        0.9890    -0.2300     5.1360 C.ar   1 LGD  -0.0722
  11 O1        0.4010     1.8420    -1.1810 O.2    1 LGD  -0.5906
  12 C7       -0.6110     0.0960     3.4610 C.ar   1 LGD  -0.1307
  13 C8       -0.3030    -0.4650     4.7340 C.ar   1 LGD  -0.1535
  14 C9        0.3950     1.4240     1.5600 C.3    1 LGD   0.1924
  15 Cl1      -1.9530    -1.1790     0.1140 Cl     1 LGD  -0.0857
  16 C10      -2.3420    -0.1270    -4.2480 C.ar   1 LGD   0.3917
  17 C11       1.9630     0.4400    -3.1350 C.3    1 LGD  -0.0747
  18 C12      -3.3200    -0.1970    -2.0410 C.ar   1 LGD  -0.0929
  19 C13      -3.4350     0.1230    -3.4010 C.ar   1 LGD  -0.2139
  20 H1        1.4620    -0.3020     0.8680 H      1 LGD   0.3206
  21 H2        2.5290    -0.5310    -1.2930 H      1 LGD   0.0910
  22 H3        1.4780    -0.5410     6.0500 H      1 LGD   0.1691
  23 H4       -1.5840     0.0050     2.9920 H      1 LGD   0.1571
  24 H5       -1.0230    -1.0220     5.3230 H      1 LGD   0.1535
  25 H6        0.9380     2.3760     1.5960 H      1 LGD   0.0620
  26 H7       -0.6490     1.6300     1.2900 H      1 LGD   0.0620
  27 H8       -2.3960     0.1030    -5.3110 H      1 LGD   0.0300
  28 H9        1.0800     0.8500    -3.6380 H      1 LGD   0.0543
  29 H10       2.6860     1.2560    -3.0070 H      1 LGD   0.0543
  30 H11       2.4150    -0.3130    -3.7920 H      1 LGD   0.0543
  31 H12      -4.1480    -0.0240    -1.3590 H      1 LGD   0.1546
  32 H13      -4.3520     0.5510    -3.7940 H      1 LGD   0.1498
@<TRIPOS>BOND
     1     1     2   1
     2     1     8  ar
     3     1     9  ar
     4     2     7   1
     5     3     4  am
     6     3     7   1
     7     3    11   2
     8     4    14   1
     9     5     6   1
    10     5    10   1
    11     6    12   2
    12     6    14   1
    13     7    17   1
    14     8    16  ar
    15     9    15   1
    16     9    18  ar
    17    10    13   2
    18    12    13   1
    19    16    19  ar
    20    18    19  ar
    21     4    20   1
    22     7    21   1
    23    10    22   1
    24    12    23   1
    25    13    24   1
    26    14    25   1
    27    14    26   1
    28    16    27   1
    29    17    28   1
    30    17    29   1
    31    17    30   1
    32    18    31   1
    33    19    32   1