@COMMENT
LIGANDBOX_ID = KSH2016-03143970-01
SOURCE = Kishida2016
SOURCE_ID = KS131-3526859
SUPPLIER = ChemDiv
IDNUMBER = V021-8295
MOLECULAR_FORMULA = C25H30N4O3F
MOLECULAR_WEIGHT = 453.538
MOLECULAR_CHARGE = 1
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
HOMO = -11.1915
LUMO = -4.3872
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -4.6634
LOGP = 4.7568
NOTE = ChemDiv_V021-8295;
@MOLECULE
KSH2016-03143970-01
63 66 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 2.7084 0.1306 0.0512 C.ar 1 LGD -0.1692
2 N1 0.6021 -1.1615 0.2560 N.am 1 LGD -0.3573
3 C2 1.9692 -1.1594 0.3765 C.2 1 LGD 0.3587
4 O1 2.5580 -2.2092 0.7600 O.2 1 LGD -0.3181
5 C3 2.1102 1.2077 -0.8209 C.ar 1 LGD -0.0991
6 C4 4.0288 0.3307 0.4879 C.ar 1 LGD 0.1598
7 C5 -1.3749 -0.2664 1.5770 C.ar 1 LGD -0.2551
8 C6 -2.6966 0.1840 1.5731 C.ar 1 LGD 0.1372
9 O2 -3.3473 -0.3425 2.6712 O.co2 1 LGD -0.1069
10 N2 -2.4671 -1.1108 3.4568 N.ar 1 LGD 0.0022
11 C7 -1.2632 -1.0683 2.8312 C.ar 1 LGD 0.0142
12 O3 -1.8349 -3.6270 -1.2279 O.3 1 LGD -0.2845
13 C8 -0.2360 0.0190 0.5993 C.3 1 LGD 0.0802
14 C9 -0.1155 -2.4458 0.0559 C.3 1 LGD -0.0473
15 C10 -1.2377 -2.3296 -0.9920 C.3 1 LGD -0.0194
16 N3 -4.5134 3.3151 -0.7541 N.4 1 LGD -0.0193
17 N4 -3.3333 1.1174 0.7455 N.pl3 1 LGD -0.3147
18 C11 -5.1910 2.7772 0.4717 C.3 1 LGD -0.1317
19 C12 -0.0469 -1.6266 3.5075 C.ar 1 LGD -0.0650
20 C13 -0.1255 -2.8481 4.1800 C.ar 1 LGD -0.0944
21 C14 1.0951 -3.4225 4.8254 C.ar 1 LGD -0.1190
22 C15 2.3059 -2.7337 4.7683 C.ar 1 LGD -0.0946
23 C16 2.3803 -1.4071 4.0829 C.ar 1 LGD -0.1190
24 C17 1.2435 -0.8666 3.4850 C.ar 1 LGD -0.0944
25 C18 -3.8480 2.1776 -1.4717 C.3 1 LGD -0.1317
26 C19 -5.4836 4.0308 -1.6495 C.3 1 LGD -0.1702
27 C20 -2.8024 1.4862 -0.5837 C.3 1 LGD -0.0243
28 C21 -4.1722 2.1334 1.4230 C.3 1 LGD -0.0243
29 C22 -2.6566 -4.1890 -0.1772 C.3 1 LGD -0.0639
30 C23 2.7904 2.3976 -1.0741 C.ar 1 LGD -0.1584
31 C24 4.7629 1.6061 0.2231 C.ar 1 LGD -0.1575
32 C25 4.1545 2.6173 -0.5135 C.ar 1 LGD -0.0845
33 F1 4.6646 -0.5919 1.2615 F 1 LGD -0.0720
34 H1 1.1662 1.0550 -1.3181 H 1 LGD 0.1266
35 H2 -0.6208 0.4084 -0.3319 H 1 LGD 0.0813
36 H3 0.3765 0.7945 1.0564 H 1 LGD 0.0813
37 H4 -0.5211 -2.7932 1.0037 H 1 LGD 0.1125
38 H5 0.5834 -3.2035 -0.2996 H 1 LGD 0.1125
39 H6 -2.0157 -1.6413 -0.6651 H 1 LGD 0.0743
40 H7 -0.8176 -1.9703 -1.9316 H 1 LGD 0.0743
41 H8 -3.7883 3.9853 -0.4584 H 1 LGD 0.2458
42 H9 -5.7020 3.6111 0.9820 H 1 LGD 0.1527
43 H10 -5.9272 2.0215 0.1486 H 1 LGD 0.1527
44 H11 -1.0551 -3.3975 4.2137 H 1 LGD 0.1358
45 H12 1.0402 -4.3767 5.3285 H 1 LGD 0.1464
46 H13 3.1887 -3.1536 5.2276 H 1 LGD 0.1468
47 H14 3.3138 -0.8643 4.0574 H 1 LGD 0.1464
48 H15 1.3008 0.1027 3.0144 H 1 LGD 0.1358
49 H16 -4.6311 1.4527 -1.7517 H 1 LGD 0.1527
50 H17 -3.3603 2.5755 -2.3777 H 1 LGD 0.1527
51 H18 -4.9280 4.4258 -2.5172 H 1 LGD 0.1437
52 H19 -5.9407 4.8562 -1.0776 H 1 LGD 0.1437
53 H20 -6.2540 3.3126 -1.9773 H 1 LGD 0.1437
54 H21 -1.9493 2.1527 -0.4518 H 1 LGD 0.1255
55 H22 -2.4840 0.5851 -1.1059 H 1 LGD 0.1255
56 H23 -4.7184 1.6779 2.2492 H 1 LGD 0.1255
57 H24 -3.5228 2.9102 1.8294 H 1 LGD 0.1255
58 H25 -3.4699 -3.5018 0.0579 H 1 LGD 0.0763
59 H26 -2.0557 -4.3661 0.7147 H 1 LGD 0.0763
60 H27 -3.0718 -5.1364 -0.5210 H 1 LGD 0.0763
61 H28 2.3406 3.1507 -1.7045 H 1 LGD 0.1358
62 H29 5.7581 1.7501 0.6174 H 1 LGD 0.1638
63 H30 4.6749 3.5455 -0.6989 H 1 LGD 0.1513
@BOND
1 1 5 ar
2 1 6 ar
3 1 3 1
4 2 13 1
5 2 3 am
6 2 14 1
7 3 4 2
8 5 30 ar
9 6 31 ar
10 6 33 1
11 7 8 2
12 7 11 1
13 7 13 1
14 8 9 1
15 8 17 1
16 9 10 1
17 10 11 2
18 11 19 1
19 12 15 1
20 12 29 1
21 14 15 1
22 16 18 1
23 16 25 1
24 16 26 1
25 17 28 1
26 17 27 1
27 18 28 1
28 19 20 ar
29 19 24 ar
30 20 21 ar
31 21 22 ar
32 22 23 ar
33 23 24 ar
34 25 27 1
35 30 32 ar
36 31 32 ar
37 5 34 1
38 13 35 1
39 13 36 1
40 14 37 1
41 14 38 1
42 15 39 1
43 15 40 1
44 16 41 1
45 18 42 1
46 18 43 1
47 20 44 1
48 21 45 1
49 22 46 1
50 23 47 1
51 24 48 1
52 25 49 1
53 25 50 1
54 26 51 1
55 26 52 1
56 26 53 1
57 27 54 1
58 27 55 1
59 28 56 1
60 28 57 1
61 29 58 1
62 29 59 1
63 29 60 1
64 30 61 1
65 31 62 1
66 32 63 1