@COMMENT
LIGANDBOX_ID = HTS1610-05405843-01
SOURCE = Namiki1610
SOURCE_ID = NS-018324671-0000
MOLECULAR_FORMULA = C21H21N4OF2
MOLECULAR_WEIGHT = 383.422
MOLECULAR_CHARGE = 1
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 4
HOMO = -12.0241
LUMO = -4.0602
NUM_OF_CHIRAL_ATOMS = 2
LOGS = -3.9473
LOGP = 4.2567
NOTE =
@MOLECULE
HTS1610-05405843-01
49 52 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 7.5574 2.2244 0.1286 C.ar 1 LGD 0.1376
2 N1 7.6613 3.5759 0.0090 N.ar 1 LGD -0.2284
3 N2 6.4473 1.4396 0.2200 N.ar 1 LGD -0.1424
4 C2 6.4904 4.2698 -0.0682 C.ar 1 LGD 0.0025
5 N3 7.8549 6.4254 -0.2314 N.4 1 LGD -0.0054
6 C3 5.2211 3.4785 0.0646 C.ar 1 LGD -0.3211
7 C4 5.2502 2.0876 0.1981 C.ar 1 LGD 0.2054
8 C5 6.4702 5.7902 -0.2125 C.3 1 LGD 0.0042
9 C6 8.6929 6.0515 -1.4430 C.3 1 LGD -0.0602
10 C7 12.3703 6.8703 -2.4102 C.ar 1 LGD 0.0662
11 C8 12.9561 7.1731 -1.1839 C.ar 1 LGD 0.0770
12 C9 8.8798 1.4884 0.1329 C.ar 1 LGD -0.0392
13 C10 10.9253 6.4996 -2.4866 C.ar 1 LGD -0.0865
14 C11 10.1549 6.4495 -1.3221 C.ar 1 LGD -0.1466
15 N4 11.4283 0.1688 0.0894 N.ar 1 LGD -0.1398
16 C12 12.1482 7.1124 0.0698 C.ar 1 LGD -0.0891
17 F1 13.1099 6.9087 -3.5522 F 1 LGD -0.0635
18 O1 4.0935 1.3801 0.3040 O.3 1 LGD -0.1838
19 C13 10.8024 6.7493 0.0042 C.ar 1 LGD -0.1531
20 F2 14.2715 7.5163 -1.1162 F 1 LGD -0.0618
21 C14 7.7090 7.9273 -0.1027 C.3 1 LGD -0.1204
22 C15 5.6044 6.3119 -1.3798 C.3 1 LGD -0.1671
23 C16 11.3956 1.5349 0.0394 C.ar 1 LGD -0.0578
24 C17 10.2871 -0.5788 0.1610 C.ar 1 LGD -0.0578
25 C18 10.1800 2.2225 0.0591 C.ar 1 LGD -0.1314
26 C19 8.9540 0.0985 0.1835 C.ar 1 LGD -0.1314
27 C20 6.8450 8.5358 -1.2234 C.3 1 LGD -0.1760
28 C21 5.4709 7.8438 -1.2839 C.3 1 LGD -0.1753
29 H1 8.3565 6.0849 0.6019 H 1 LGD 0.2554
30 H2 4.2696 3.9897 0.0566 H 1 LGD 0.1524
31 H3 6.0000 6.1686 0.7112 H 1 LGD 0.1426
32 H4 8.2540 6.5410 -2.3278 H 1 LGD 0.1536
33 H5 8.6445 4.9602 -1.5794 H 1 LGD 0.1536
34 H6 10.4814 6.2667 -3.4438 H 1 LGD 0.1644
35 H7 12.6044 7.3412 1.0219 H 1 LGD 0.1750
36 H8 3.3559 1.9934 0.2694 H 1 LGD 0.2452
37 H9 10.2336 6.6944 0.9204 H 1 LGD 0.1274
38 H10 7.2291 8.1294 0.8700 H 1 LGD 0.1416
39 H11 8.7147 8.3796 -0.1203 H 1 LGD 0.1416
40 H12 6.0487 6.0335 -2.3352 H 1 LGD 0.1235
41 H13 4.6086 5.8742 -1.3312 H 1 LGD 0.1235
42 H14 12.3672 2.0104 -0.0148 H 1 LGD 0.1829
43 H15 10.4383 -1.6508 0.1935 H 1 LGD 0.1829
44 H16 10.2038 3.3012 0.0186 H 1 LGD 0.1502
45 H17 8.0656 -0.5134 0.2319 H 1 LGD 0.1502
46 H18 6.7070 9.5995 -1.0338 H 1 LGD 0.1238
47 H19 7.3509 8.4296 -2.1823 H 1 LGD 0.1238
48 H20 4.9146 8.2153 -2.1439 H 1 LGD 0.1158
49 H21 4.9080 8.0944 -0.3845 H 1 LGD 0.1158
@BOND
1 1 2 ar
2 1 3 ar
3 2 4 ar
4 5 8 1
5 6 7 ar
6 3 7 ar
7 4 8 1
8 5 9 1
9 10 13 ar
10 11 16 ar
11 1 12 1
12 13 14 ar
13 9 14 1
14 15 24 ar
15 16 19 ar
16 10 17 1
17 7 18 1
18 14 19 ar
19 11 20 1
20 5 21 1
21 8 22 1
22 23 25 ar
23 24 26 ar
24 12 25 ar
25 12 26 ar
26 27 28 1
27 22 28 1
28 15 23 ar
29 4 6 ar
30 21 27 1
31 10 11 ar
32 5 29 1
33 6 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 13 34 1
38 16 35 1
39 18 36 1
40 19 37 1
41 21 38 1
42 21 39 1
43 22 40 1
44 22 41 1
45 23 42 1
46 24 43 1
47 25 44 1
48 26 45 1
49 27 46 1
50 27 47 1
51 28 48 1
52 28 49 1