@COMMENT
LIGANDBOX_ID = HTS1610-01789492-01
SOURCE = Namiki1610
SOURCE_ID = NS-012306997-0000
MOLECULAR_FORMULA = C19H17N2O3FS
MOLECULAR_WEIGHT = 372.419
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
HOMO = -8.4302
LUMO = -1.4438
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -6.0927
LOGP = 3.2192
NOTE =
@MOLECULE
HTS1610-01789492-01
43 45 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.9537 3.7785 -0.1154 C.2 1 LGD -0.0364
2 N1 -0.7578 5.1475 -0.3454 N.am 1 LGD -0.2891
3 C2 -3.0997 4.9284 -0.0044 C.2 1 LGD -0.4196
4 C3 -1.9714 5.8349 -0.3378 C.2 1 LGD 0.3303
5 S1 -2.5425 3.3679 0.3911 S.3 1 LGD 0.3850
6 N2 -0.0862 2.9256 -0.5486 N.2 1 LGD -0.1756
7 C4 -4.5141 5.4031 0.0928 C.2 1 LGD 0.0472
8 C5 -0.3261 1.6721 -0.3650 C.ar 1 LGD -0.0280
9 C6 -8.1445 4.2861 0.6997 C.ar 1 LGD 0.0364
10 C7 -5.6920 4.4828 0.1793 C.ar 1 LGD -0.1119
11 O1 -2.0492 7.0732 -0.6093 O.2 1 LGD -0.3218
12 C8 -6.9941 5.0720 0.6221 C.ar 1 LGD -0.0965
13 C9 -8.0930 2.8252 0.3554 C.ar 1 LGD 0.0981
14 C10 -1.0775 0.9377 -1.2907 C.ar 1 LGD 0.0532
15 C11 -6.8814 2.2871 -0.0987 C.ar 1 LGD -0.2245
16 C12 -5.6646 3.1434 -0.2215 C.ar 1 LGD -0.0554
17 F1 -1.5854 1.5331 -2.4070 F 1 LGD -0.0994
18 O2 -9.3300 4.8693 1.1185 O.3 1 LGD -0.2076
19 O3 -9.2621 2.0761 0.5131 O.3 1 LGD -0.2067
20 C13 0.2392 0.9835 0.8408 C.ar 1 LGD -0.1140
21 C14 -1.3767 -0.5067 -1.0526 C.ar 1 LGD -0.1388
22 C15 -9.2769 0.7337 -0.0340 C.3 1 LGD -0.0190
23 C16 -10.2051 5.1589 0.0036 C.3 1 LGD -0.0689
24 C17 -10.6699 0.1316 0.1709 C.3 1 LGD -0.2119
25 C18 -0.0277 -0.3689 1.0556 C.ar 1 LGD -0.1325
26 C19 -0.8720 -1.1354 0.0853 C.ar 1 LGD -0.1213
27 H1 -0.0196 5.4544 -0.9621 H 1 LGD 0.2712
28 H2 -4.6930 6.4684 0.1192 H 1 LGD 0.1626
29 H3 -7.0467 6.1185 0.8861 H 1 LGD 0.1544
30 H4 -6.7928 1.2467 -0.3706 H 1 LGD 0.1455
31 H5 -4.7930 2.7056 -0.6746 H 1 LGD 0.1525
32 H6 0.8479 1.5315 1.5455 H 1 LGD 0.1511
33 H7 -1.9863 -1.0586 -1.7531 H 1 LGD 0.1475
34 H8 -8.5377 0.1193 0.4813 H 1 LGD 0.0777
35 H9 -9.0483 0.7716 -1.0999 H 1 LGD 0.0777
36 H10 -10.4644 4.2365 -0.5169 H 1 LGD 0.0801
37 H11 -9.7078 5.8421 -0.6859 H 1 LGD 0.0801
38 H12 -11.1150 5.6259 0.3801 H 1 LGD 0.0801
39 H13 -10.9020 0.0836 1.2341 H 1 LGD 0.0892
40 H14 -10.6972 -0.8757 -0.2425 H 1 LGD 0.0892
41 H15 -11.4175 0.7417 -0.3345 H 1 LGD 0.0892
42 H16 0.3753 -0.8654 1.9261 H 1 LGD 0.1405
43 H17 -1.0882 -2.1781 0.2658 H 1 LGD 0.1401
@BOND
1 1 2 1
2 3 5 1
3 2 4 am
4 1 5 1
5 1 6 2
6 3 7 2
7 6 8 1
8 9 12 ar
9 7 10 1
10 4 11 2
11 10 12 ar
12 13 15 ar
13 8 14 ar
14 15 16 ar
15 10 16 ar
16 14 17 1
17 9 18 1
18 13 19 1
19 8 20 ar
20 14 21 ar
21 19 22 1
22 18 23 1
23 22 24 1
24 20 25 ar
25 25 26 ar
26 3 4 1
27 21 26 ar
28 9 13 ar
29 2 27 1
30 7 28 1
31 12 29 1
32 15 30 1
33 16 31 1
34 20 32 1
35 21 33 1
36 22 34 1
37 22 35 1
38 23 36 1
39 23 37 1
40 23 38 1
41 24 39 1
42 24 40 1
43 24 41 1
44 25 42 1
45 26 43 1