@COMMENT
LIGANDBOX_ID = HTS1610-05405844-01
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
HTS1610-05405844-01
49 52 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 7.5776 2.2445 0.0405 C.ar 1 LGD 0.1376
2 N1 7.6723 3.5968 -0.0789 N.ar 1 LGD -0.2284
3 N2 6.4580 1.4791 0.1519 N.ar 1 LGD -0.1424
4 C2 6.4955 4.2882 -0.0949 C.ar 1 LGD 0.0025
5 N3 5.5953 6.2338 -1.3366 N.4 1 LGD -0.0054
6 C3 5.2996 3.5648 0.0332 C.ar 1 LGD -0.3211
7 C4 5.2843 2.1690 0.1489 C.ar 1 LGD 0.2054
8 C5 6.4953 5.8100 -0.1932 C.3 1 LGD 0.0042
9 C6 5.0794 7.6388 -1.1187 C.3 1 LGD -0.0602
10 C7 3.0374 9.8250 -3.4602 C.ar 1 LGD 0.0662
11 C8 2.0932 8.9260 -3.9555 C.ar 1 LGD 0.0770
12 C9 8.8970 1.4963 0.0649 C.ar 1 LGD -0.0392
13 C10 4.0081 9.3998 -2.5524 C.ar 1 LGD -0.0865
14 C11 4.0318 8.0644 -2.1322 C.ar 1 LGD -0.1466
15 N4 11.3351 0.1168 0.1193 N.ar 1 LGD -0.1398
16 C12 2.1062 7.5937 -3.5418 C.ar 1 LGD -0.0891
17 F1 3.0148 11.1276 -3.8552 F 1 LGD -0.0635
18 O1 4.1056 1.5016 0.2671 O.3 1 LGD -0.1838
19 C13 3.0709 7.1666 -2.6240 C.ar 1 LGD -0.1531
20 F2 1.1477 9.3448 -4.8410 F 1 LGD -0.0618
21 C14 6.2721 6.0466 -2.6794 C.3 1 LGD -0.1204
22 C15 7.8791 6.5054 -0.2699 C.3 1 LGD -0.1671
23 C16 11.3323 1.4812 0.0435 C.ar 1 LGD -0.0578
24 C17 10.1617 -0.5819 0.1690 C.ar 1 LGD -0.0578
25 C18 10.1192 2.1744 0.0160 C.ar 1 LGD -0.1314
26 C19 8.9426 0.1011 0.1423 C.ar 1 LGD -0.1314
27 C20 7.6140 6.7913 -2.7795 C.3 1 LGD -0.1760
28 C21 8.5527 6.3389 -1.6482 C.3 1 LGD -0.1753
29 H1 4.7739 5.6123 -1.3186 H 1 LGD 0.2554
30 H2 4.3596 4.0971 0.0485 H 1 LGD 0.1524
31 H3 6.0059 6.1696 0.7281 H 1 LGD 0.1426
32 H4 5.9387 8.3282 -1.1705 H 1 LGD 0.1536
33 H5 4.6344 7.6804 -0.1100 H 1 LGD 0.1536
34 H6 4.7316 10.1058 -2.1701 H 1 LGD 0.1644
35 H7 1.3722 6.8985 -3.9233 H 1 LGD 0.1750
36 H8 3.3928 2.1438 0.2585 H 1 LGD 0.2452
37 H9 3.0641 6.1364 -2.2994 H 1 LGD 0.1274
38 H10 6.4529 4.9652 -2.8075 H 1 LGD 0.1416
39 H11 5.5859 6.4023 -3.4669 H 1 LGD 0.1416
40 H12 7.7501 7.5695 -0.0738 H 1 LGD 0.1235
41 H13 8.5342 6.1159 0.5093 H 1 LGD 0.1235
42 H14 12.3117 1.9426 0.0102 H 1 LGD 0.1829
43 H15 10.2689 -1.6581 0.2281 H 1 LGD 0.1829
44 H16 10.1566 3.2519 -0.0415 H 1 LGD 0.1502
45 H17 8.0360 -0.4840 0.1831 H 1 LGD 0.1502
46 H18 8.0756 6.5748 -3.7427 H 1 LGD 0.1238
47 H19 7.4498 7.8667 -2.7182 H 1 LGD 0.1238
48 H20 9.4688 6.9285 -1.6785 H 1 LGD 0.1158
49 H21 8.8255 5.2960 -1.8059 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