@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