@COMMENT
LIGANDBOX_ID = HTS2204-01059356-01
SOURCE = Namiki2204
SOURCE_ID = NS-007136056-0000
MOLECULAR_FORMULA = C21H25N5O3
MOLECULAR_WEIGHT = 395.463
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 5
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 85.4200
HOMO = -10.9399
LUMO = -4.2750
mLOGS = -3.500
mLOGD = 2.089
mLOGPA = -4.951
@MOLECULE
HTS2204-01059356-01
55 58 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 1.9140 3.0760 -1.4960 C.ar 1 LGD -0.3258
2 C2 1.4870 3.1800 -0.1990 C.ar 1 LGD 0.3104
3 C3 1.4860 1.8050 -1.9400 C.ar 1 LGD -0.1644
4 C4 2.6830 4.0660 -2.3370 C.3 1 LGD 0.2088
5 O1 0.8060 2.0840 0.2600 O.co2 1 LGD -0.2710
6 C5 1.7150 4.3640 0.7070 C.3 1 LGD -0.1419
7 C6 0.8340 1.2680 -0.8540 C.ar 1 LGD 0.1895
8 N1 4.0210 4.3500 -1.7760 N.4 1 LGD -0.6609
9 C7 2.8850 4.1220 1.6830 C.3 1 LGD -0.0955
10 C8 0.2010 -0.0680 -0.8320 C.2 1 LGD 0.5916
11 C9 4.6750 5.5110 -2.4220 C.3 1 LGD 0.0604
12 C10 4.9110 3.1640 -1.7080 C.3 1 LGD 0.0604
13 N2 -0.4100 -0.4590 0.3560 N.am 1 LGD -0.4692
14 O2 0.2420 -0.8120 -1.7970 O.2 1 LGD -0.5393
15 C11 6.0400 5.8210 -1.7630 C.3 1 LGD 0.1162
16 C12 6.2730 3.5260 -1.0670 C.3 1 LGD 0.1162
17 C13 -1.1740 -1.6050 0.5750 C.ar 1 LGD 0.0734
18 O3 6.8430 4.6240 -1.8080 O.3 1 LGD -0.3806
19 C14 -1.3240 -2.0310 1.9070 C.ar 1 LGD -0.1597
20 C15 -1.8390 -2.3230 -0.4460 C.ar 1 LGD -0.1597
21 C16 -2.0820 -3.1720 2.2160 C.ar 1 LGD -0.0807
22 C17 -2.5960 -3.4630 -0.1350 C.ar 1 LGD -0.0807
23 C18 -2.7150 -3.9000 1.1950 C.ar 1 LGD -0.1372
24 C19 -3.5400 -5.1340 1.5310 C.3 1 LGD 0.1072
25 N3 -4.8920 -4.8090 2.0010 N.ar 1 LGD -0.0939
26 C20 -5.7860 -3.8860 1.4700 C.ar 1 LGD 0.4396
27 N4 -5.4440 -5.4410 3.0910 N.ar 1 LGD -0.5036
28 N5 -6.8790 -3.9190 2.1890 N.ar 1 LGD -0.6970
29 C21 -6.6220 -4.8550 3.1350 C.ar 1 LGD 0.5194
30 H1 1.6380 1.3590 -2.9160 H 1 LGD 0.2002
31 H2 2.7830 3.6800 -3.3590 H 1 LGD 0.1097
32 H3 2.1010 4.9950 -2.3910 H 1 LGD 0.1097
33 H4 1.9130 5.2690 0.1210 H 1 LGD 0.0727
34 H5 0.8030 4.5630 1.2850 H 1 LGD 0.0727
35 H6 2.6850 3.2510 2.3200 H 1 LGD 0.0478
36 H7 3.8180 3.9410 1.1350 H 1 LGD 0.0478
37 H8 3.0320 4.9940 2.3310 H 1 LGD 0.0478
38 H9 4.8340 5.3040 -3.4890 H 1 LGD 0.1139
39 H10 4.0320 6.3960 -2.3420 H 1 LGD 0.1139
40 H11 4.4430 2.3700 -1.1120 H 1 LGD 0.1139
41 H12 5.0870 2.7700 -2.7170 H 1 LGD 0.1139
42 H13 -0.2260 0.1320 1.1550 H 1 LGD 0.3253
43 H14 6.5420 6.6290 -2.3100 H 1 LGD 0.0933
44 H15 5.8920 6.1420 -0.7240 H 1 LGD 0.0933
45 H16 6.1310 3.8090 -0.0160 H 1 LGD 0.0933
46 H17 6.9440 2.6590 -1.1050 H 1 LGD 0.0933
47 H18 -0.8410 -1.4810 2.7100 H 1 LGD 0.1450
48 H19 -1.8060 -2.0000 -1.4800 H 1 LGD 0.1450
49 H20 -2.1800 -3.4900 3.2500 H 1 LGD 0.1478
50 H21 -3.1010 -4.0030 -0.9310 H 1 LGD 0.1478
51 H22 -3.6250 -5.7740 0.6440 H 1 LGD 0.0758
52 H23 -3.0230 -5.7130 2.3070 H 1 LGD 0.0758
53 H24 -5.5780 -3.2660 0.6070 H 1 LGD 0.0699
54 H25 -7.3680 -5.0940 3.8810 H 1 LGD 0.0631
55 H26 3.9144 4.8533 -0.9185 H 1 LGD 0.4353
@BOND
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 4 8 1
8 6 9 1
9 7 10 1
10 8 11 1
11 8 12 1
12 10 13 am
13 10 14 2
14 11 15 1
15 12 16 1
16 13 17 1
17 15 18 1
18 17 19 ar
19 17 20 ar
20 19 21 ar
21 20 22 ar
22 21 23 ar
23 23 24 1
24 24 25 1
25 25 26 1
26 25 27 1
27 26 28 2
28 27 29 2
29 5 7 1
30 16 18 1
31 22 23 ar
32 28 29 1
33 3 30 1
34 4 31 1
35 4 32 1
36 6 33 1
37 6 34 1
38 9 35 1
39 9 36 1
40 9 37 1
41 11 38 1
42 11 39 1
43 12 40 1
44 12 41 1
45 13 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 16 46 1
50 19 47 1
51 20 48 1
52 21 49 1
53 22 50 1
54 24 51 1
55 24 52 1
56 26 53 1
57 29 54 1
58 8 55 1