@COMMENT
LIGANDBOX_ID = HTS1610-04983591-01
SOURCE = Namiki1610
SOURCE_ID = NS-017364529-0000
MOLECULAR_FORMULA = C20H18NOFS
MOLECULAR_WEIGHT = 339.433
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 1
HOMO = -8.3495
LUMO = -0.9323
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -5.7450
LOGP = 5.2181
NOTE =
@MOLECULE
HTS1610-04983591-01
42 45 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 2.1492 0.5245 -0.1290 C.ar 1 LGD -0.3411
2 C2 0.6480 0.3989 -0.2772 C.2 1 LGD 0.3754
3 N1 0.0470 -0.8096 -0.0349 N.am 1 LGD -0.3324
4 C3 3.0671 -0.3966 0.3903 C.ar 1 LGD -0.0957
5 S1 2.8816 2.0065 -0.6017 S.3 1 LGD 0.5374
6 C4 4.4366 0.1557 0.3081 C.ar 1 LGD -0.1131
7 C5 4.4365 1.4344 -0.2102 C.ar 1 LGD -0.2777
8 C6 -1.4207 -0.9952 -0.0155 C.3 1 LGD 0.0403
9 O1 -0.0480 1.3893 -0.6332 O.2 1 LGD -0.3782
10 C7 5.6248 -0.4753 0.6710 C.ar 1 LGD 0.1238
11 C8 -2.0812 -0.4242 1.2622 C.3 1 LGD -0.1321
12 C9 0.6678 -2.1297 -0.2107 C.3 1 LGD -0.0165
13 F1 5.6150 -1.7415 1.1700 F 1 LGD -0.0977
14 C10 -2.3635 1.0677 1.2436 C.ar 1 LGD -0.0649
15 C11 5.6334 2.1338 -0.3775 C.ar 1 LGD -0.1175
16 C12 -1.6576 -2.5160 -0.0506 C.3 1 LGD -0.1750
17 C13 -0.4221 -3.0388 -0.7768 C.3 1 LGD -0.1752
18 C14 6.8358 1.5093 -0.0151 C.ar 1 LGD -0.0935
19 C15 6.8354 0.2061 0.5065 C.ar 1 LGD -0.1603
20 C16 -1.7778 1.9189 2.1882 C.ar 1 LGD -0.1334
21 C17 -3.2348 1.6010 0.2862 C.ar 1 LGD -0.1334
22 C18 -3.5097 2.9698 0.2655 C.ar 1 LGD -0.1275
23 C19 -2.0574 3.2877 2.1711 C.ar 1 LGD -0.1275
24 C20 -2.9218 3.8139 1.2090 C.ar 1 LGD -0.1377
25 H1 2.8479 -1.3598 0.8188 H 1 LGD 0.1658
26 H2 -1.8564 -0.5469 -0.9095 H 1 LGD 0.1172
27 H3 -1.4648 -0.6701 2.1271 H 1 LGD 0.1005
28 H4 -3.0432 -0.9158 1.4075 H 1 LGD 0.1005
29 H5 1.5073 -2.0917 -0.9054 H 1 LGD 0.0861
30 H6 0.9931 -2.5100 0.7582 H 1 LGD 0.0861
31 H7 5.6361 3.1360 -0.7811 H 1 LGD 0.1484
32 H8 -1.6787 -2.9309 0.9582 H 1 LGD 0.1004
33 H9 -2.5774 -2.7715 -0.5759 H 1 LGD 0.1004
34 H10 -0.5215 -2.8795 -1.8509 H 1 LGD 0.0969
35 H11 -0.2310 -4.0899 -0.5637 H 1 LGD 0.0969
36 H12 7.7711 2.0350 -0.1412 H 1 LGD 0.1437
37 H13 7.7666 -0.2693 0.7781 H 1 LGD 0.1505
38 H14 -1.1077 1.5226 2.9370 H 1 LGD 0.1319
39 H15 -3.6986 0.9550 -0.4450 H 1 LGD 0.1319
40 H16 -4.1790 3.3747 -0.4795 H 1 LGD 0.1323
41 H17 -1.6055 3.9400 2.9038 H 1 LGD 0.1323
42 H18 -3.1373 4.8723 1.1956 H 1 LGD 0.1317
@BOND
1 1 2 1
2 2 3 am
3 1 4 2
4 1 5 1
5 4 6 1
6 5 7 1
7 3 8 1
8 2 9 2
9 6 10 ar
10 8 11 1
11 3 12 1
12 10 13 1
13 11 14 1
14 7 15 ar
15 8 16 1
16 12 17 1
17 15 18 ar
18 10 19 ar
19 14 20 ar
20 14 21 ar
21 21 22 ar
22 20 23 ar
23 22 24 ar
24 6 7 ar
25 16 17 1
26 18 19 ar
27 23 24 ar
28 4 25 1
29 8 26 1
30 11 27 1
31 11 28 1
32 12 29 1
33 12 30 1
34 15 31 1
35 16 32 1
36 16 33 1
37 17 34 1
38 17 35 1
39 18 36 1
40 19 37 1
41 20 38 1
42 21 39 1
43 22 40 1
44 23 41 1
45 24 42 1