@COMMENT
LIGANDBOX_ID = HTS2204-05641886-01
SOURCE = Namiki2204
SOURCE_ID = NS-022617441-0000
MOLECULAR_FORMULA = C20H23N4O2Cl
MOLECULAR_WEIGHT = 386.883
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 58.4400
HOMO = -9.3816
LUMO = -0.2905
mLOGS = -3.716
mLOGD = 2.986
mLOGPA = -4.305
@MOLECULE
HTS2204-05641886-01
50 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 8.6950 3.5970 -0.7650 C.ar 1 LGD -0.1430
2 C2 6.6950 2.5910 -0.4910 C.ar 1 LGD 0.2640
3 C3 7.3760 3.8440 -0.5500 C.ar 1 LGD -0.2350
4 N1 7.5740 1.6060 -0.6430 N.ar 1 LGD -0.4216
5 N2 8.7980 2.2140 -0.7740 N.ar 1 LGD 0.0838
6 C4 9.8030 4.5840 -0.8670 C.2 1 LGD 0.7648
7 N3 10.9880 4.0930 -1.4280 N.am 1 LGD -0.5161
8 C5 5.2300 2.3260 -0.3450 C.2 1 LGD 0.6117
9 N4 4.4050 3.3790 0.0830 N.am 1 LGD -0.5119
10 C6 12.2790 4.7880 -1.2500 C.3 1 LGD 0.1492
11 O1 9.6830 5.7360 -0.4850 O.2 1 LGD -0.5962
12 O2 4.7630 1.2270 -0.6030 O.2 1 LGD -0.5610
13 C7 10.0390 1.4250 -0.6910 C.3 1 LGD 0.0633
14 C8 10.9630 3.0380 -2.4680 C.3 1 LGD 0.1087
15 C9 13.1440 4.0930 -0.2120 C.ar 1 LGD -0.1073
16 C10 10.9890 1.6060 -1.8930 C.3 1 LGD -0.1108
17 C11 14.7080 2.7750 1.7200 C.ar 1 LGD 0.0321
18 Cl1 15.6820 1.9560 2.9230 Cl 1 LGD -0.1108
19 C12 14.1990 3.2500 -0.6100 C.ar 1 LGD -0.1100
20 C13 12.8740 4.2680 1.1580 C.ar 1 LGD -0.1100
21 C14 13.6540 3.6110 2.1230 C.ar 1 LGD -0.1228
22 C15 14.9800 2.5930 0.3550 C.ar 1 LGD -0.1228
23 C16 4.8530 4.4710 0.9900 C.3 1 LGD 0.1124
24 C17 2.9330 3.2500 -0.0870 C.3 1 LGD 0.1124
25 C18 2.1670 4.5690 0.1720 C.3 1 LGD -0.0906
26 C19 3.8390 4.7620 2.1230 C.3 1 LGD -0.0906
27 C20 2.4360 5.1380 1.5860 C.3 1 LGD -0.0767
28 H1 6.9340 4.8300 -0.5030 H 1 LGD 0.1754
29 H2 12.8110 4.8330 -2.2090 H 1 LGD 0.0652
30 H3 12.1040 5.8240 -0.9350 H 1 LGD 0.0652
31 H4 10.5680 1.7390 0.2170 H 1 LGD 0.0736
32 H5 9.7910 0.3620 -0.5770 H 1 LGD 0.0736
33 H6 10.0540 3.1640 -3.0700 H 1 LGD 0.0555
34 H7 11.8140 3.1620 -3.1500 H 1 LGD 0.0555
35 H8 12.0100 1.3460 -1.5850 H 1 LGD 0.0610
36 H9 10.7090 0.9050 -2.6890 H 1 LGD 0.0610
37 H10 14.4100 3.1010 -1.6650 H 1 LGD 0.1421
38 H11 12.0550 4.9100 1.4730 H 1 LGD 0.1421
39 H12 13.4410 3.7500 3.1790 H 1 LGD 0.1482
40 H13 15.7930 1.9430 0.0430 H 1 LGD 0.1482
41 H14 5.8040 4.1950 1.4610 H 1 LGD 0.0477
42 H15 5.0000 5.3860 0.4020 H 1 LGD 0.0477
43 H16 2.7230 2.9130 -1.1110 H 1 LGD 0.0477
44 H17 2.5660 2.4780 0.6020 H 1 LGD 0.0477
45 H18 2.4760 5.3080 -0.5790 H 1 LGD 0.0489
46 H19 1.0900 4.4110 0.0330 H 1 LGD 0.0489
47 H20 3.7540 3.8680 2.7550 H 1 LGD 0.0489
48 H21 4.2190 5.5670 2.7660 H 1 LGD 0.0489
49 H22 2.3300 6.2300 1.5590 H 1 LGD 0.0409
50 H23 1.6750 4.7670 2.2840 H 1 LGD 0.0409
@BOND
1 2 3 1
2 1 3 2
3 4 5 1
4 1 5 1
5 1 6 1
6 6 7 am
7 2 8 1
8 8 9 am
9 7 10 1
10 6 11 2
11 8 12 2
12 5 13 1
13 7 14 1
14 10 15 1
15 13 16 1
16 17 21 ar
17 17 18 1
18 15 19 ar
19 15 20 ar
20 20 21 ar
21 19 22 ar
22 9 23 1
23 9 24 1
24 24 25 1
25 23 26 1
26 25 27 1
27 2 4 2
28 14 16 1
29 17 22 ar
30 26 27 1
31 3 28 1
32 10 29 1
33 10 30 1
34 13 31 1
35 13 32 1
36 14 33 1
37 14 34 1
38 16 35 1
39 16 36 1
40 19 37 1
41 20 38 1
42 21 39 1
43 22 40 1
44 23 41 1
45 23 42 1
46 24 43 1
47 24 44 1
48 25 45 1
49 25 46 1
50 26 47 1
51 26 48 1
52 27 49 1
53 27 50 1