@COMMENT
 LIGANDBOX_ID = KSH2210-00096502-02
 SOURCE = Kishida2210
 IDNUMBER = 9196610
 SALTDATA = -
 SUPPLIER = ChemBridge
 SOURCE_ID = KS122-0127940
 LIB = 1
 MOLECULAR_FORMULA = C14H20N2O
 MOLECULAR_WEIGHT = 232.327
 MOLECULAR_CHARGE = 0
 NUM_OF_DONOR = 2
 NUM_OF_ACCEPTOR = 1
 NUM_OF_CHIRAL_ATOMS = 1
 TPSA = 46.3300
 HOMO = -12.8208
 LUMO = -4.0384
 mLOGS = -2.344
 mLOGD = 1.469
 mLOGPA = -4.182

@MOLECULE
KSH2210-00096502-02
 38 39 0 0 0
SMALL
MOPAC_AM1BCC

@ATOM
   1 N1        0.7415    -1.1773    -0.9070 N.4    1 LGD  -0.6600
   2 C1       -0.5780     4.9639     0.5055 C.2    1 LGD   0.6656
   3 C2       -0.0494     3.5511     0.4747 C.ar   1 LGD  -0.0926
   4 O1       -1.2953     5.3678     1.4026 O.2    1 LGD  -0.5687
   5 C3        1.3002    -0.5799     0.3273 C.3    1 LGD   0.1660
   6 C4       -0.7481    -1.1917    -0.9628 C.3    1 LGD   0.1172
   7 C5       -0.4218     2.6384     1.4830 C.ar   1 LGD  -0.0758
   8 C6        0.8103     3.1134    -0.5552 C.ar   1 LGD  -0.0758
   9 N2       -0.2671     5.8526    -0.5021 N.am   1 LGD  -0.6832
  10 C7        0.8677     0.8755     0.4075 C.ar   1 LGD  -0.1579
  11 C8        0.0360     1.3120     1.4506 C.ar   1 LGD  -0.1222
  12 C9        1.2649     1.7858    -0.5860 C.ar   1 LGD  -0.1222
  13 C10       1.3335    -2.5084    -1.1856 C.3    1 LGD   0.1088
  14 C11      -1.4334    -2.3139    -0.1252 C.3    1 LGD  -0.0796
  15 C12       0.7789    -3.5992    -0.2419 C.3    1 LGD  -0.0964
  16 C13      -0.7572    -3.6886    -0.3536 C.3    1 LGD  -0.0878
  17 C14      -1.5620    -1.9674     1.3794 C.3    1 LGD  -0.1015
  18 H1        0.9644    -1.1407     1.1979 H      1 LGD   0.1065
  19 H2        2.3891    -0.6409     0.2836 H      1 LGD   0.1065
  20 H3       -1.1310    -0.2167    -0.6557 H      1 LGD   0.0991
  21 H4       -1.0272    -1.3418    -2.0071 H      1 LGD   0.0991
  22 H5       -1.0777     2.9514     2.2909 H      1 LGD   0.1658
  23 H6        1.1252     3.7912    -1.3427 H      1 LGD   0.1658
  24 H7        0.3196     5.5674    -1.2709 H      1 LGD   0.3253
  25 H8       -0.6407     6.7894    -0.4665 H      1 LGD   0.3253
  26 H9       -0.2680     0.6215     2.2317 H      1 LGD   0.1391
  27 H10       1.9162     1.4614    -1.3929 H      1 LGD   0.1391
  28 H11       1.0974    -2.7806    -2.2160 H      1 LGD   0.0972
  29 H12       2.4187    -2.4470    -1.0857 H      1 LGD   0.0972
  30 H13      -2.4618    -2.3922    -0.5012 H      1 LGD   0.0931
  31 H14       1.2218    -4.5677    -0.5061 H      1 LGD   0.0814
  32 H15       1.0724    -3.3883     0.7937 H      1 LGD   0.0814
  33 H16      -1.0189    -4.0511    -1.3564 H      1 LGD   0.0755
  34 H17      -1.1445    -4.4286     0.3587 H      1 LGD   0.0755
  35 H18      -0.6021    -2.0272     1.9029 H      1 LGD   0.0522
  36 H19      -1.9701    -0.9578     1.5114 H      1 LGD   0.0522
  37 H20      -2.2468    -2.6684     1.8732 H      1 LGD   0.0522
  38 H21       1.0432    -0.5685    -1.6553 H      1 LGD   0.4366
@BOND
     1     2     3   1
     2     3     8  ar
     3     2     4   2
     4     1     5   1
     5     1     6   1
     6     7    11  ar
     7     8    12  ar
     8     2     9  am
     9     5    10   1
    10    10    11  ar
    11    10    12  ar
    12     1    13   1
    13     6    14   1
    14    13    15   1
    15    15    16   1
    16    14    17   1
    17    14    16   1
    18     3     7  ar
    19     5    18   1
    20     5    19   1
    21     6    20   1
    22     6    21   1
    23     7    22   1
    24     8    23   1
    25     9    24   1
    26     9    25   1
    27    11    26   1
    28    12    27   1
    29    13    28   1
    30    13    29   1
    31    14    30   1
    32    15    31   1
    33    15    32   1
    34    16    33   1
    35    16    34   1
    36    17    35   1
    37    17    36   1
    38    17    37   1
    39     1    38   1