@COMMENT
LIGANDBOX_ID = KSH2210-01075003-01
SOURCE = Kishida2210
IDNUMBER = A0535/0024685
SALTDATA = -
SUPPLIER = CBI
SOURCE_ID = KS122-1296349
LIB = 1
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 = -9.2068
LUMO = -1.5559
mLOGS = -3.419
mLOGD = 0.716
mLOGPA = -6.024
@MOLECULE
KSH2210-01075003-01
44 46 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 N1 2.4600 0.7810 -1.4560 N.pl3 1 LGD 0.2902
2 C1 2.9850 0.7390 -0.0620 C.ar 1 LGD -0.1704
3 N2 8.0020 -7.8720 -1.5290 N.pl3 1 LGD 0.2975
4 C2 2.6720 1.7540 0.8730 C.ar 1 LGD 0.1878
5 C3 2.4050 3.8940 -0.1930 C.2 1 LGD 0.6680
6 O1 1.9080 2.8440 0.5230 O.3 1 LGD -0.3574
7 C4 7.5580 -6.7210 -0.6890 C.ar 1 LGD -0.2090
8 O2 1.3000 1.1470 -1.6250 O.co2 1 LGD -0.1862
9 N3 5.5200 -2.4860 1.2810 N.2 1 LGD -0.3796
10 O3 7.6370 -7.9100 -2.7000 O.co2 1 LGD -0.2069
11 C5 3.8090 -0.3330 0.3340 C.ar 1 LGD -0.0298
12 O4 3.1470 0.2690 -2.3360 O.co2 1 LGD -0.1862
13 O5 8.7060 -8.7320 -1.0070 O.co2 1 LGD -0.2069
14 O6 3.5830 3.9980 -0.4910 O.2 1 LGD -0.5104
15 C6 1.3650 4.9170 -0.5800 C.ar 1 LGD -0.1336
16 C7 3.1680 1.6770 2.1830 C.ar 1 LGD -0.1403
17 N4 6.3200 -3.4890 1.7250 N.pl3 1 LGD -0.4732
18 C8 6.7340 -5.7150 -1.2350 C.ar 1 LGD -0.0269
19 C9 7.9560 -6.6260 0.6610 C.ar 1 LGD -0.0269
20 C10 5.1840 -1.5350 2.0850 C.2 1 LGD 0.3720
21 C11 4.3130 -0.4100 1.6500 C.ar 1 LGD -0.1276
22 C12 6.7130 -4.5400 0.9070 C.ar 1 LGD 0.2407
23 C13 3.9820 0.6020 2.5700 C.ar 1 LGD -0.0684
24 C14 6.3140 -4.6330 -0.4440 C.ar 1 LGD -0.1957
25 C15 7.5350 -5.5430 1.4490 C.ar 1 LGD -0.1957
26 C16 1.7630 6.1330 -1.1730 C.ar 1 LGD -0.0664
27 C17 -0.0110 4.6800 -0.3660 C.ar 1 LGD -0.0664
28 C18 -0.9640 5.6420 -0.7370 C.ar 1 LGD -0.1461
29 C19 0.8080 7.0940 -1.5420 C.ar 1 LGD -0.1461
30 C20 -0.5560 6.8500 -1.3240 C.ar 1 LGD -0.0933
31 H1 4.0490 -1.1130 -0.3830 H 1 LGD 0.1811
32 H2 2.9280 2.4590 2.8980 H 1 LGD 0.1634
33 H3 6.6420 -3.4740 2.6830 H 1 LGD 0.4328
34 H4 6.4140 -5.7640 -2.2720 H 1 LGD 0.1685
35 H5 8.5910 -7.3860 1.1060 H 1 LGD 0.1685
36 H6 5.5300 -1.5150 3.1220 H 1 LGD -0.0054
37 H7 4.3600 0.5590 3.5870 H 1 LGD 0.1471
38 H8 5.6790 -3.8740 -0.8920 H 1 LGD 0.1554
39 H9 7.8500 -5.4850 2.4880 H 1 LGD 0.1554
40 H10 2.8150 6.3380 -1.3500 H 1 LGD 0.1533
41 H11 -0.3520 3.7500 0.0800 H 1 LGD 0.1533
42 H12 -2.0200 5.4500 -0.5710 H 1 LGD 0.1412
43 H13 1.1250 8.0280 -1.9970 H 1 LGD 0.1412
44 H14 -1.2950 7.5930 -1.6100 H 1 LGD 0.1374
@BOND
1 1 2 1
2 3 7 1
3 2 4 ar
4 5 6 1
5 4 6 1
6 7 19 ar
7 1 8 1
8 9 20 2
9 3 10 1
10 2 11 ar
11 1 12 2
12 3 13 2
13 5 14 2
14 5 15 1
15 4 16 ar
16 9 17 1
17 18 24 ar
18 19 25 ar
19 20 21 1
20 11 21 ar
21 17 22 1
22 21 23 ar
23 22 24 ar
24 22 25 ar
25 15 26 ar
26 15 27 ar
27 27 28 ar
28 26 29 ar
29 28 30 ar
30 16 23 ar
31 29 30 ar
32 7 18 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