@COMMENT
LIGANDBOX_ID = HTS1610-04983590-01
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
HTS1610-04983590-01
42 45 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 1.9636 0.4301 0.0833 C.ar 1 LGD -0.3411
2 C2 0.4588 0.2258 0.1476 C.2 1 LGD 0.3754
3 N1 -0.1009 -1.0206 -0.0036 N.am 1 LGD -0.3324
4 C3 2.9956 -0.5113 -0.0715 C.ar 1 LGD -0.0957
5 S1 2.5262 2.0576 0.2308 S.3 1 LGD 0.5374
6 C4 4.3136 0.1570 -0.0716 C.ar 1 LGD -0.1131
7 C5 4.1555 1.6044 0.0899 C.ar 1 LGD -0.2777
8 C6 -1.5566 -1.2394 0.1235 C.3 1 LGD 0.0403
9 O1 -0.3016 1.2164 0.3405 O.2 1 LGD -0.3782
10 C7 5.5700 -0.4254 -0.1957 C.ar 1 LGD 0.1238
11 C8 -2.2758 -0.8201 -1.1844 C.3 1 LGD -0.1321
12 C9 0.5518 -2.3211 -0.2035 C.3 1 LGD -0.0165
13 F1 5.7039 -1.7717 -0.3413 F 1 LGD -0.0977
14 C10 -3.7977 -0.8969 -1.2179 C.ar 1 LGD -0.0649
15 C11 5.2620 2.4497 0.1199 C.ar 1 LGD -0.1175
16 C12 -1.7181 -2.7412 0.4152 C.3 1 LGD -0.1750
17 C13 -0.5519 -3.3724 -0.3426 C.3 1 LGD -0.1752
18 C14 6.6295 1.8409 -0.0146 C.ar 1 LGD -0.0935
19 C15 6.7813 0.4560 -0.1656 C.ar 1 LGD -0.1603
20 C16 -4.4848 -0.7161 -2.5381 C.ar 1 LGD -0.1334
21 C17 -4.5783 -1.0916 -0.0711 C.ar 1 LGD -0.1334
22 C18 -6.0686 -1.1653 -0.1721 C.ar 1 LGD -0.1275
23 C19 -5.8748 -0.7650 -2.6294 C.ar 1 LGD -0.1275
24 C20 -6.6956 -1.0086 -1.4058 C.ar 1 LGD -0.1377
25 H1 2.9069 -1.5774 -0.1638 H 1 LGD 0.1658
26 H2 -1.9477 -0.6596 0.9603 H 1 LGD 0.1172
27 H3 -1.8939 -1.4221 -2.0086 H 1 LGD 0.1005
28 H4 -2.0137 0.2130 -1.4078 H 1 LGD 0.1005
29 H5 1.1614 -2.3174 -1.1070 H 1 LGD 0.0861
30 H6 1.1596 -2.5554 0.6711 H 1 LGD 0.0861
31 H7 5.1420 3.5167 0.2387 H 1 LGD 0.1484
32 H8 -1.5946 -2.9166 1.4840 H 1 LGD 0.1004
33 H9 -2.6751 -3.1452 0.0879 H 1 LGD 0.1004
34 H10 -0.8132 -3.5010 -1.3926 H 1 LGD 0.0969
35 H11 -0.2575 -4.3292 0.0874 H 1 LGD 0.0969
36 H12 7.5027 2.4764 0.0070 H 1 LGD 0.1437
37 H13 7.7675 0.0256 -0.2596 H 1 LGD 0.1505
38 H14 -3.8996 -0.5370 -3.4283 H 1 LGD 0.1319
39 H15 -4.1229 -1.2018 0.9008 H 1 LGD 0.1319
40 H16 -6.6598 -1.3419 0.7144 H 1 LGD 0.1323
41 H17 -6.3590 -0.6266 -3.5849 H 1 LGD 0.1323
42 H18 -7.7721 -1.0612 -1.4775 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