@COMMENT
LIGANDBOX_ID = KSH2210-01879259-01
SOURCE = Kishida2210
IDNUMBER = 18510579
SALTDATA = -
SUPPLIER = ChemBridge
SOURCE_ID = KS131-3305598
LIB = 1
MOLECULAR_FORMULA = C23H23N6O3F3
MOLECULAR_WEIGHT = 488.470
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 6
NUM_OF_CHIRAL_ATOMS = 2
TPSA = 102.2400
HOMO = -12.9524
LUMO = -4.6938
mLOGS = -5.093
mLOGD = 2.654
mLOGPA = -5.164
@MOLECULE
KSH2210-01879259-01
59 62 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 8.2670 -3.8290 1.2140 C.ar 1 LGD 0.2527
2 N1 9.9420 -4.2050 2.4910 N.ar 1 LGD -0.1698
3 N2 9.9490 -5.0970 1.4360 N.ar 1 LGD 0.0306
4 N3 12.4030 -7.4120 -0.0830 N.4 1 LGD -0.6666
5 N4 8.9030 -3.4130 2.3430 N.ar 1 LGD -0.2393
6 C2 8.8680 -4.8800 0.6050 C.ar 1 LGD -0.1595
7 C3 10.9840 -6.1450 1.3350 C.3 1 LGD 0.0590
8 C4 13.2940 -6.3980 0.5060 C.3 1 LGD 0.0482
9 C5 12.4380 -5.6520 1.5600 C.3 1 LGD -0.1048
10 C6 13.4060 -13.5590 0.9930 C.3 1 LGD 0.7129
11 C7 7.0310 -3.2000 0.6960 C.2 1 LGD 0.5609
12 C8 11.0460 -6.8680 -0.0240 C.3 1 LGD 0.0903
13 C9 14.5610 -7.0410 1.0820 C.2 1 LGD 0.6374
14 C10 14.2540 -12.3440 0.6050 C.ar 1 LGD -0.1795
15 C11 12.8350 -7.9900 -1.3700 C.3 1 LGD 0.1531
16 N5 14.4150 -8.0730 1.9990 N.am 1 LGD -0.5841
17 O1 6.4860 -2.2530 1.2400 O.2 1 LGD -0.4657
18 C12 14.4900 -11.3210 1.5470 C.ar 1 LGD -0.0833
19 O2 15.6730 -6.7050 0.7100 O.2 1 LGD -0.5040
20 N6 11.1780 -11.4050 -1.0790 N.ar 1 LGD -0.6277
21 C13 12.0450 -9.2380 -1.7400 C.ar 1 LGD -0.3000
22 F1 12.9280 -14.2280 -0.0800 F 1 LGD -0.2232
23 F2 12.3360 -13.2100 1.7410 F 1 LGD -0.2232
24 F3 14.1220 -14.4430 1.7210 F 1 LGD -0.2232
25 C14 15.4650 -9.0720 2.2190 C.3 1 LGD 0.1541
26 C15 15.2640 -10.1960 1.2100 C.ar 1 LGD -0.1622
27 O3 6.5570 -3.7820 -0.4500 O.3 1 LGD -0.4549
28 C16 11.8560 -10.2720 -0.8020 C.ar 1 LGD 0.3962
29 C17 14.8180 -12.2300 -0.6820 C.ar 1 LGD -0.0649
30 C18 15.5920 -11.1100 -1.0220 C.ar 1 LGD -0.1371
31 C19 10.6590 -11.5480 -2.3150 C.ar 1 LGD 0.4440
32 C20 11.4990 -9.3940 -3.0260 C.ar 1 LGD -0.0523
33 C21 15.8140 -10.0960 -0.0790 C.ar 1 LGD -0.1064
34 C22 5.3550 -3.2720 -1.0570 C.3 1 LGD 0.1345
35 C23 10.7920 -10.5720 -3.3170 C.ar 1 LGD -0.2225
36 H1 8.6390 -5.4580 -0.2810 H 1 LGD 0.2050
37 H2 10.7710 -6.9030 2.0990 H 1 LGD 0.0925
38 H3 13.5960 -5.6810 -0.2680 H 1 LGD 0.1442
39 H4 12.7600 -5.8720 2.5850 H 1 LGD 0.1189
40 H5 12.5230 -4.5690 1.4010 H 1 LGD 0.1189
41 H6 10.8990 -6.1480 -0.8400 H 1 LGD 0.1207
42 H7 10.2890 -7.6600 -0.0920 H 1 LGD 0.1207
43 H8 12.7390 -7.2400 -2.1650 H 1 LGD 0.1142
44 H9 13.8950 -8.2690 -1.3110 H 1 LGD 0.1142
45 H10 13.4880 -8.2720 2.3440 H 1 LGD 0.3016
46 H11 14.0600 -11.3950 2.5430 H 1 LGD 0.1508
47 H12 16.4630 -8.6290 2.1000 H 1 LGD 0.0960
48 H13 15.3890 -9.4660 3.2400 H 1 LGD 0.0960
49 H14 12.2590 -10.1900 0.2060 H 1 LGD 0.0109
50 H15 14.6590 -13.0070 -1.4260 H 1 LGD 0.1629
51 H16 16.0180 -11.0270 -2.0170 H 1 LGD 0.1546
52 H17 10.1190 -12.4750 -2.5060 H 1 LGD 0.0570
53 H18 11.6210 -8.6250 -3.7820 H 1 LGD 0.1554
54 H19 16.4070 -9.2270 -0.3540 H 1 LGD 0.1511
55 H20 4.5120 -3.3480 -0.3580 H 1 LGD 0.0573
56 H21 5.4880 -2.2200 -1.3410 H 1 LGD 0.0573
57 H22 5.1160 -3.8510 -1.9580 H 1 LGD 0.0573
58 H23 10.3580 -10.7260 -4.3000 H 1 LGD 0.1742
59 H24 12.4068 -8.3229 0.3295 H 1 LGD 0.4486
@BOND
1 2 5 2
2 3 6 1
3 4 12 1
4 1 5 1
5 1 6 2
6 3 7 1
7 8 9 1
8 7 9 1
9 10 14 1
10 1 11 1
11 7 12 1
12 8 13 1
13 14 18 ar
14 4 15 1
15 13 16 am
16 11 17 2
17 18 26 ar
18 13 19 2
19 20 28 ar
20 15 21 1
21 10 22 1
22 10 23 1
23 10 24 1
24 16 25 1
25 25 26 1
26 11 27 1
27 21 28 ar
28 29 30 ar
29 30 33 ar
30 31 35 ar
31 21 32 ar
32 26 33 ar
33 27 34 1
34 32 35 ar
35 2 3 1
36 4 8 1
37 20 31 ar
38 14 29 ar
39 6 36 1
40 7 37 1
41 8 38 1
42 9 39 1
43 9 40 1
44 12 41 1
45 12 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 18 46 1
50 25 47 1
51 25 48 1
52 28 49 1
53 29 50 1
54 30 51 1
55 31 52 1
56 32 53 1
57 33 54 1
58 34 55 1
59 34 56 1
60 34 57 1
61 35 58 1
62 4 59 1