@COMMENT
LIGANDBOX_ID = HTS2204-01909956-01
SOURCE = Namiki2204
SOURCE_ID = NS-013173987-0000
MOLECULAR_FORMULA = C20H14N4O6
MOLECULAR_WEIGHT = 406.354
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 7
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 136.9700
HOMO = -9.2510
LUMO = -1.5667
mLOGS = -3.373
mLOGD = 0.654
mLOGPA = -6.034
@MOLECULE
HTS2204-01909956-01
44 46 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 N1 3.7680 -3.3670 -2.3860 N.pl3 1 LGD 0.2944
2 C1 4.1590 -2.2610 -1.4680 C.ar 1 LGD -0.1644
3 N2 10.6540 6.4170 1.9330 N.pl3 1 LGD 0.2974
4 C2 3.4650 -2.0250 -0.2590 C.ar 1 LGD 0.1876
5 C3 1.1110 -2.4220 0.0540 C.2 1 LGD 0.6780
6 O1 2.4130 -2.8260 0.1230 O.3 1 LGD -0.3644
7 C4 10.0280 5.3050 1.1600 C.ar 1 LGD -0.2098
8 O2 4.6560 -3.8800 -3.0610 O.co2 1 LGD -0.1894
9 N3 7.2420 1.4280 -0.6310 N.2 1 LGD -0.3827
10 O3 11.6260 6.9870 1.4460 O.co2 1 LGD -0.2071
11 C5 5.2490 -1.4360 -1.8080 C.ar 1 LGD -0.0479
12 O4 2.5720 -3.5770 -2.5650 O.co2 1 LGD -0.1894
13 O5 10.1710 6.7080 3.0240 O.co2 1 LGD -0.2071
14 O6 0.7800 -1.2860 -0.2430 O.2 1 LGD -0.5088
15 C6 0.1160 -3.5130 0.3690 C.ar 1 LGD -0.1299
16 C7 3.8660 -0.9790 0.5880 C.ar 1 LGD -0.1459
17 N4 8.3050 2.1580 -1.0580 N.pl3 1 LGD -0.4738
18 C8 10.5360 4.9410 -0.1040 C.ar 1 LGD -0.0264
19 C9 8.9220 4.6040 1.6840 C.ar 1 LGD -0.0264
20 C10 6.8100 0.4610 -1.3670 C.2 1 LGD 0.3756
21 C11 5.6530 -0.3840 -0.9650 C.ar 1 LGD -0.1299
22 C12 8.8470 3.1910 -0.3080 C.ar 1 LGD 0.2431
23 C13 4.9520 -0.1610 0.2380 C.ar 1 LGD -0.0488
24 C14 9.9480 3.8920 -0.8300 C.ar 1 LGD -0.1976
25 C15 8.3360 3.5550 0.9560 C.ar 1 LGD -0.1976
26 C16 0.5380 -4.8180 0.7100 C.ar 1 LGD -0.0678
27 C17 -1.2660 -3.2380 0.3120 C.ar 1 LGD -0.0678
28 C18 -2.2070 -4.2430 0.5890 C.ar 1 LGD -0.1452
29 C19 -0.4050 -5.8210 0.9870 C.ar 1 LGD -0.1452
30 C20 -1.7770 -5.5350 0.9260 C.ar 1 LGD -0.0940
31 H1 5.7850 -1.6080 -2.7370 H 1 LGD 0.1658
32 H2 3.3360 -0.8020 1.5200 H 1 LGD 0.1655
33 H3 8.7220 1.9380 -1.9520 H 1 LGD 0.4344
34 H4 11.3870 5.4650 -0.5310 H 1 LGD 0.1679
35 H5 8.5110 4.8640 2.6550 H 1 LGD 0.1679
36 H6 7.2840 0.2160 -2.3210 H 1 LGD -0.0034
37 H7 5.2440 0.6430 0.9080 H 1 LGD 0.1632
38 H8 10.3530 3.6240 -1.8020 H 1 LGD 0.1542
39 H9 7.4870 3.0300 1.3850 H 1 LGD 0.1542
40 H10 1.5940 -5.0660 0.7590 H 1 LGD 0.1511
41 H11 -1.6170 -2.2440 0.0480 H 1 LGD 0.1511
42 H12 -3.2690 -4.0210 0.5390 H 1 LGD 0.1410
43 H13 -0.0720 -6.8210 1.2470 H 1 LGD 0.1410
44 H14 -2.5050 -6.3120 1.1390 H 1 LGD 0.1373
@BOND
1 1 2 1
2 1 8 1
3 1 12 2
4 2 4 ar
5 2 11 ar
6 3 7 1
7 3 10 1
8 3 13 2
9 4 6 1
10 4 16 ar
11 5 6 1
12 5 14 2
13 5 15 1
14 7 18 ar
15 7 19 ar
16 9 17 1
17 9 20 2
18 11 21 ar
19 15 26 ar
20 15 27 ar
21 16 23 ar
22 17 22 1
23 18 24 ar
24 19 25 ar
25 20 21 1
26 21 23 ar
27 22 24 ar
28 22 25 ar
29 26 29 ar
30 27 28 ar
31 28 30 ar
32 29 30 ar
33 11 31 1
34 16 32 1
35 17 33 1
36 18 34 1
37 19 35 1
38 20 36 1
39 23 37 1
40 24 38 1
41 25 39 1
42 26 40 1
43 27 41 1
44 28 42 1
45 29 43 1
46 30 44 1