@COMMENT
LIGANDBOX_ID = KSH2210-02427645-01
SOURCE = Kishida2210
IDNUMBER = 41588943
SALTDATA = -
SUPPLIER = ChemBridge
SOURCE_ID = KS161-5123017
LIB = 1
MOLECULAR_FORMULA = C18H21N4O3F
MOLECULAR_WEIGHT = 360.389
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 1
TPSA = 81.7500
HOMO = -12.2959
LUMO = -4.1818
mLOGS = -3.793
mLOGD = 1.676
mLOGPA = -4.468
@MOLECULE
KSH2210-02427645-01
48 50 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 12.2110 -10.1310 0.0390 C.2 1 LGD -0.3097
2 N1 14.4620 -9.1200 0.0080 N.am 1 LGD -0.5831
3 C2 13.6710 -10.2140 0.3020 C.2 1 LGD 0.7197
4 C3 13.9250 -7.9600 -0.5170 C.2 1 LGD 0.8106
5 C4 11.7070 -8.9550 -0.4870 C.2 1 LGD 0.0801
6 N2 12.5540 -7.8820 -0.7570 N.am 1 LGD -0.3829
7 C5 11.3050 -11.2750 0.3330 C.2 1 LGD 0.7046
8 N3 7.1310 -10.4500 0.3360 N.4 1 LGD -0.6604
9 N4 9.9500 -11.1350 0.0660 N.am 1 LGD -0.6413
10 C6 7.5560 -11.7940 -0.1390 C.3 1 LGD 0.1736
11 C7 8.9690 -12.1810 0.3800 C.3 1 LGD 0.1148
12 O1 14.6920 -7.0430 -0.7520 O.2 1 LGD -0.5960
13 O2 14.2350 -11.1890 0.7640 O.2 1 LGD -0.5478
14 C8 7.4920 -11.9170 -1.6660 C.ar 1 LGD -0.1794
15 O3 11.6900 -12.3330 0.8020 O.2 1 LGD -0.5164
16 C9 6.8950 -13.0520 -2.2510 C.ar 1 LGD -0.0863
17 C10 8.0240 -10.9130 -2.5020 C.ar 1 LGD -0.0863
18 C11 7.3610 -12.1750 -4.4670 C.ar 1 LGD 0.1802
19 C12 11.9870 -6.6390 -1.3160 C.3 1 LGD 0.0928
20 C13 7.9580 -11.0410 -3.8990 C.ar 1 LGD -0.1477
21 C14 6.8290 -13.1810 -3.6470 C.ar 1 LGD -0.1477
22 F1 7.2970 -12.2990 -5.8090 F 1 LGD -0.1045
23 C15 5.8000 -10.0060 -0.1040 C.3 1 LGD 0.0979
24 C16 7.1590 -10.2240 1.7900 C.3 1 LGD 0.0979
25 C17 6.3530 -8.9330 2.0220 C.3 1 LGD -0.1077
26 C18 5.4660 -8.7830 0.7680 C.3 1 LGD -0.1077
27 H1 15.4540 -9.1680 0.1820 H 1 LGD 0.3817
28 H2 10.6690 -8.7630 -0.7240 H 1 LGD 0.1338
29 H3 9.6100 -10.2650 -0.3180 H 1 LGD 0.2766
30 H4 6.8580 -12.5340 0.2750 H 1 LGD 0.1112
31 H5 8.9340 -12.3290 1.4670 H 1 LGD 0.0902
32 H6 9.2760 -13.1300 -0.0780 H 1 LGD 0.0902
33 H7 6.4810 -13.8360 -1.6220 H 1 LGD 0.1318
34 H8 8.4840 -10.0280 -2.0710 H 1 LGD 0.1318
35 H9 10.8910 -6.6590 -1.2680 H 1 LGD 0.0636
36 H10 12.3480 -5.7760 -0.7410 H 1 LGD 0.0636
37 H11 12.2990 -6.5320 -2.3620 H 1 LGD 0.0636
38 H12 8.3680 -10.2640 -4.5380 H 1 LGD 0.1733
39 H13 6.3670 -14.0580 -4.0930 H 1 LGD 0.1733
40 H14 5.7900 -9.7480 -1.1710 H 1 LGD 0.1115
41 H15 5.0610 -10.7960 0.0830 H 1 LGD 0.1115
42 H16 6.6650 -11.0570 2.3080 H 1 LGD 0.1115
43 H17 8.1860 -10.1220 2.1650 H 1 LGD 0.1115
44 H18 5.7530 -9.0010 2.9390 H 1 LGD 0.0933
45 H19 7.0290 -8.0720 2.1120 H 1 LGD 0.0933
46 H20 5.7190 -7.8560 0.2360 H 1 LGD 0.0933
47 H21 4.3990 -8.7570 1.0240 H 1 LGD 0.0933
48 H22 7.6126 -9.7507 -0.1922 H 1 LGD 0.4288
@BOND
1 2 3 am
2 1 3 1
3 4 6 am
4 1 5 2
5 5 6 1
6 1 7 1
7 8 10 1
8 7 9 am
9 10 11 1
10 9 11 1
11 4 12 2
12 3 13 2
13 10 14 1
14 7 15 2
15 14 16 ar
16 14 17 ar
17 18 20 ar
18 6 19 1
19 17 20 ar
20 16 21 ar
21 18 22 1
22 8 23 1
23 8 24 1
24 24 25 1
25 23 26 1
26 2 4 am
27 18 21 ar
28 25 26 1
29 2 27 1
30 5 28 1
31 9 29 1
32 10 30 1
33 11 31 1
34 11 32 1
35 16 33 1
36 17 34 1
37 19 35 1
38 19 36 1
39 19 37 1
40 20 38 1
41 21 39 1
42 23 40 1
43 23 41 1
44 24 42 1
45 24 43 1
46 25 44 1
47 25 45 1
48 26 46 1
49 26 47 1
50 8 48 1