@COMMENT
LIGANDBOX_ID = HTS1710-01184010-01
SOURCE = Namiki1710
SOURCE_ID = NS-012341346-0000
MOLECULAR_FORMULA = C19H23N3OS
MOLECULAR_WEIGHT = 341.478
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 3
NUM_OF_ACCEPTOR = 1
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 45.3200
HOMO = -8.2469
LUMO = -0.3221
LOGP = 4.848
LOGS = -6.756
@MOLECULE
HTS1710-01184010-01
47 49 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.3548 4.0338 -0.9650 C.2 1 LGD 0.5977
2 N1 0.5462 3.4908 -1.8720 N.am 1 LGD -0.4404
3 N2 -1.2068 3.2168 -0.2310 N.am 1 LGD -0.5140
4 S1 -0.5448 5.6998 -0.9910 S.2 1 LGD -0.6160
5 N3 2.5692 -1.7312 -1.9270 N.pl3 1 LGD -0.6240
6 C2 1.0282 2.1868 -1.8370 C.ar 1 LGD -0.0169
7 C3 2.3252 -2.8502 -1.1520 C.ar 1 LGD 0.0990
8 C4 2.0532 -0.4502 -1.8740 C.ar 1 LGD 0.1537
9 C5 1.8722 -5.1942 0.3590 C.ar 1 LGD 0.1062
10 C6 -2.1128 3.6998 0.8190 C.3 1 LGD 0.0832
11 C7 1.5182 1.6288 -3.0300 C.ar 1 LGD -0.1159
12 C8 1.1082 1.4348 -0.6460 C.ar 1 LGD -0.1159
13 C9 2.0272 0.3198 -3.0490 C.ar 1 LGD -0.1683
14 C10 3.2792 -3.8822 -1.1370 C.ar 1 LGD -0.1304
15 C11 1.1272 -3.0082 -0.4250 C.ar 1 LGD -0.1304
16 C12 1.6132 0.1248 -0.6660 C.ar 1 LGD -0.1683
17 C13 0.9022 -4.1702 0.3310 C.ar 1 LGD -0.1569
18 C14 3.0572 -5.0432 -0.3810 C.ar 1 LGD -0.1569
19 O1 1.6982 -6.3572 1.0840 O.3 1 LGD -0.3252
20 C15 0.5282 -6.6142 1.8810 C.3 1 LGD 0.1133
21 C16 -3.5808 3.3528 0.5090 C.3 1 LGD -0.0922
22 C17 -1.8168 3.0108 2.1630 C.3 1 LGD -0.0922
23 C18 -3.1528 3.0108 2.9310 C.3 1 LGD -0.0793
24 C19 -4.2718 3.1808 1.8780 C.3 1 LGD -0.0793
25 H1 0.8462 4.0788 -2.6360 H 1 LGD 0.3540
26 H2 -1.1398 2.2198 -0.3740 H 1 LGD 0.3156
27 H3 3.2182 -1.8862 -2.6840 H 1 LGD 0.4206
28 H4 -2.0338 4.7818 0.9680 H 1 LGD 0.1202
29 H5 1.4942 2.2058 -3.9500 H 1 LGD 0.1431
30 H6 0.8172 1.8638 0.3070 H 1 LGD 0.1431
31 H7 2.3902 -0.0992 -3.9840 H 1 LGD 0.1437
32 H8 4.1992 -3.7822 -1.7060 H 1 LGD 0.1415
33 H9 0.3552 -2.2452 -0.4560 H 1 LGD 0.1415
34 H10 1.6842 -0.4262 0.2670 H 1 LGD 0.1437
35 H11 -0.0298 -4.2622 0.8790 H 1 LGD 0.1460
36 H12 3.8052 -5.8312 -0.3710 H 1 LGD 0.1460
37 H13 0.4232 -5.8502 2.6610 H 1 LGD 0.0448
38 H14 -0.3698 -6.6142 1.2510 H 1 LGD 0.0448
39 H15 0.6152 -7.5962 2.3640 H 1 LGD 0.0448
40 H16 -4.0598 4.1348 -0.0940 H 1 LGD 0.0492
41 H17 -3.6388 2.4078 -0.0480 H 1 LGD 0.0492
42 H18 -1.4928 1.9748 1.9950 H 1 LGD 0.0492
43 H19 -1.0258 3.5308 2.7180 H 1 LGD 0.0492
44 H20 -3.2778 2.0808 3.5000 H 1 LGD 0.0448
45 H21 -3.1768 3.8478 3.6400 H 1 LGD 0.0448
46 H22 -4.8778 4.0658 2.1130 H 1 LGD 0.0448
47 H23 -4.9388 2.3088 1.8680 H 1 LGD 0.0448
@BOND
1 1 2 am
2 1 3 am
3 1 4 2
4 5 8 1
5 2 6 1
6 5 7 1
7 8 16 ar
8 9 17 ar
9 3 10 1
10 6 11 ar
11 6 12 ar
12 11 13 ar
13 7 14 ar
14 7 15 ar
15 12 16 ar
16 15 17 ar
17 14 18 ar
18 9 19 1
19 19 20 1
20 10 21 1
21 10 22 1
22 22 23 1
23 21 24 1
24 23 24 1
25 8 13 ar
26 9 18 ar
27 2 25 1
28 3 26 1
29 5 27 1
30 10 28 1
31 11 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 20 37 1
40 20 38 1
41 20 39 1
42 21 40 1
43 21 41 1
44 22 42 1
45 22 43 1
46 23 44 1
47 23 45 1
48 24 46 1
49 24 47 1