@COMMENT
LIGANDBOX_ID = HTS2204-00328509-01
SOURCE = Namiki2204
SOURCE_ID = NS-000770703-0000
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 = -12.8388
LUMO = -4.0662
mLOGS = -1.718
mLOGD = 1.275
mLOGPA = -4.000
@MOLECULE
HTS2204-00328509-01
38 39 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 N1 3.7890 -2.2220 -1.2240 N.4 1 LGD -0.6603
2 C1 3.4770 -2.4760 0.2050 C.3 1 LGD 0.0856
3 C2 1.9610 -2.3350 0.5000 C.3 1 LGD -0.0829
4 C3 1.1310 -3.2380 -0.4470 C.3 1 LGD -0.0920
5 C4 1.5060 -2.9790 -1.9230 C.3 1 LGD -0.1043
6 C5 3.0310 -3.0990 -2.1460 C.3 1 LGD 0.1203
7 C6 1.6530 -2.6450 1.9840 C.3 1 LGD -0.0888
8 C7 5.2400 -2.2290 -1.5140 C.3 1 LGD 0.1651
9 C8 5.9970 -1.1320 -0.7740 C.ar 1 LGD -0.1594
10 C9 6.9160 -1.4560 0.2390 C.ar 1 LGD -0.1179
11 C10 7.6100 -0.4410 0.9160 C.ar 1 LGD -0.0773
12 C11 7.3990 0.9150 0.5910 C.ar 1 LGD -0.0901
13 C12 6.4730 1.2340 -0.4250 C.ar 1 LGD -0.0773
14 C13 5.7790 0.2170 -1.1000 C.ar 1 LGD -0.1179
15 C14 8.1590 1.9940 1.3240 C.2 1 LGD 0.6657
16 O1 8.9550 1.7400 2.2100 O.2 1 LGD -0.5687
17 N2 7.9740 3.3240 1.0060 N.am 1 LGD -0.6837
18 H1 3.8050 -3.4870 0.4790 H 1 LGD 0.1026
19 H2 4.0210 -1.7660 0.8410 H 1 LGD 0.1026
20 H3 1.6770 -1.2910 0.3090 H 1 LGD 0.0615
21 H4 1.3130 -4.2940 -0.2070 H 1 LGD 0.0774
22 H5 0.0590 -3.0540 -0.3010 H 1 LGD 0.0774
23 H6 0.9790 -3.6890 -2.5720 H 1 LGD 0.0828
24 H7 1.1760 -1.9730 -2.2120 H 1 LGD 0.0828
25 H8 3.3340 -4.1440 -1.9940 H 1 LGD 0.1017
26 H9 3.2570 -2.8330 -3.1860 H 1 LGD 0.1017
27 H10 0.5860 -2.5050 2.1970 H 1 LGD 0.0595
28 H11 1.9200 -3.6800 2.2320 H 1 LGD 0.0595
29 H12 2.2200 -1.9770 2.6450 H 1 LGD 0.0595
30 H13 5.6640 -3.2080 -1.2550 H 1 LGD 0.1058
31 H14 5.3990 -2.0810 -2.5890 H 1 LGD 0.1058
32 H15 7.0920 -2.4940 0.5040 H 1 LGD 0.1400
33 H16 8.3160 -0.7140 1.6960 H 1 LGD 0.1659
34 H17 6.2830 2.2670 -0.6990 H 1 LGD 0.1659
35 H18 5.0670 0.4780 -1.8790 H 1 LGD 0.1400
36 H19 7.3250 3.5900 0.2810 H 1 LGD 0.3253
37 H20 8.4960 4.0300 1.5050 H 1 LGD 0.3253
38 H21 3.4705 -1.2751 -1.1794 H 1 LGD 0.4409
@BOND
1 1 8 1
2 8 9 1
3 9 10 ar
4 10 11 ar
5 11 12 ar
6 12 15 1
7 15 16 2
8 15 17 am
9 12 13 ar
10 13 14 ar
11 9 14 ar
12 1 2 1
13 2 3 1
14 3 4 1
15 4 5 1
16 5 6 1
17 1 6 1
18 3 7 1
19 2 18 1
20 2 19 1
21 3 20 1
22 4 21 1
23 4 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 10 32 1
34 11 33 1
35 13 34 1
36 14 35 1
37 17 36 1
38 17 37 1
39 1 38 1