@<TRIPOS>COMMENT
 LIGANDBOX_ID = HTS2204-02891912-02
 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
HTS2204-02891912-02
 32 33 0 0 0
SMALL
MOPAC_AM1BCC

@<TRIPOS>ATOM
   1 C1        1.9821    -0.3507    -1.2783 C.ar   1 LGD   0.5169
   2 S1        0.7988    -1.6884    -1.3219 S.3    1 LGD  -0.3587
   3 C2       -1.2709     0.1524    -1.0360 C.2    1 LGD   0.6654
   4 N1       -1.4771    -0.2291     0.2797 N.am   1 LGD  -0.5874
   5 S2       -0.4662    -0.0077     3.6657 S.3    1 LGD  -0.1277
   6 C3       -1.8945     0.0411     2.6437 C.ar   1 LGD  -0.0723
   7 C4       -0.7273    -0.9023    -2.0151 C.3    1 LGD  -0.0364
   8 N2        1.8368     0.5786    -0.3101 N.ar   1 LGD  -0.6224
   9 C5        3.0269    -0.2936    -2.2262 C.ar   1 LGD  -0.0479
  10 C6       -1.3486    -0.9409     4.8728 C.ar   1 LGD  -0.0793
  11 O1       -1.5218     1.2975    -1.3752 O.2    1 LGD  -0.5937
  12 C7       -2.9565    -0.6208     3.2036 C.ar   1 LGD  -0.1385
  13 C8       -2.6424    -1.1786     4.4757 C.ar   1 LGD  -0.1551
  14 C9       -1.9601     0.7065     1.2971 C.3    1 LGD   0.1948
  15 Cl1       3.1968    -1.5162    -3.4747 Cl     1 LGD  -0.0811
  16 C10       2.7166     1.5981    -0.2579 C.ar   1 LGD   0.3953
  17 C11      -0.4542    -0.3407    -3.4323 C.3    1 LGD  -0.0762
  18 C12       3.9419     0.7689    -2.1686 C.ar   1 LGD  -0.0945
  19 C13       3.7816     1.7343    -1.1639 C.ar   1 LGD  -0.2177
  20 H1       -1.2261    -1.1665     0.5574 H      1 LGD   0.3258
  21 H2       -1.4877    -1.6892    -2.0917 H      1 LGD   0.0988
  22 H3       -0.8549    -1.2490     5.7850 H      1 LGD   0.1676
  23 H4       -3.9304    -0.7157     2.7360 H      1 LGD   0.1553
  24 H5       -3.3584    -1.7369     5.0682 H      1 LGD   0.1513
  25 H6       -1.3349     1.6086     1.3026 H      1 LGD   0.0605
  26 H7       -2.9933     1.0000     1.0715 H      1 LGD   0.0605
  27 H8        2.5629     2.3279     0.5356 H      1 LGD   0.0318
  28 H9       -1.3793     0.0398    -3.8833 H      1 LGD   0.0527
  29 H10       0.2724     0.4810    -3.3998 H      1 LGD   0.0527
  30 H11      -0.0553    -1.1246    -4.0881 H      1 LGD   0.0527
  31 H12       4.7553     0.8429    -2.8853 H      1 LGD   0.1562
  32 H13       4.4685     2.5719    -1.0860 H      1 LGD   0.1506
@<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