@COMMENT
LIGANDBOX_ID = HTS1710-01184010-02
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
HTS1710-01184010-02
47 49 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.3771 -1.3827 3.9132 C.2 1 LGD 0.5999
2 N1 -0.9276 -2.3581 3.0963 N.am 1 LGD -0.4411
3 N2 0.4717 -0.4127 3.3970 N.am 1 LGD -0.5143
4 S1 -0.5588 -1.5968 5.5633 S.2 1 LGD -0.6210
5 N3 -1.6699 -2.1155 -2.4481 N.pl3 1 LGD -0.6600
6 C2 -1.1025 -2.2489 1.7212 C.ar 1 LGD -0.0288
7 C3 -1.3428 -1.1749 -3.4064 C.ar 1 LGD 0.1247
8 C4 -1.4791 -2.1350 -1.0802 C.ar 1 LGD 0.1867
9 C5 -0.6890 0.6771 -5.4374 C.ar 1 LGD 0.1023
10 C6 1.0064 0.7122 4.1753 C.3 1 LGD 0.0834
11 C7 -1.2044 -3.4304 0.9661 C.ar 1 LGD -0.1066
12 C8 -1.2514 -1.0069 1.0707 C.ar 1 LGD -0.1066
13 C9 -1.3906 -3.3745 -0.4249 C.ar 1 LGD -0.1838
14 C10 -2.0235 -1.1978 -4.6359 C.ar 1 LGD -0.1373
15 C11 -0.3127 -0.2341 -3.2060 C.ar 1 LGD -0.1373
16 C12 -1.4338 -0.9508 -0.3206 C.ar 1 LGD -0.1838
17 C13 0.0109 0.6915 -4.2121 C.ar 1 LGD -0.1530
18 C14 -1.7023 -0.2730 -5.6426 C.ar 1 LGD -0.1530
19 O1 -0.4078 1.5636 -6.4590 O.3 1 LGD -0.3252
20 C15 0.6062 2.5785 -6.3568 C.3 1 LGD 0.1133
21 C16 2.5486 0.7036 4.2020 C.3 1 LGD -0.0924
22 C17 0.6081 2.0538 3.5352 C.3 1 LGD -0.0924
23 C18 1.7415 3.0347 3.8827 C.3 1 LGD -0.0793
24 C19 3.0027 2.1791 4.1309 C.3 1 LGD -0.0793
25 H1 -1.1955 -3.2243 3.5392 H 1 LGD 0.3547
26 H2 0.6658 -0.4414 2.4069 H 1 LGD 0.3156
27 H3 -2.0999 -2.9504 -2.8174 H 1 LGD 0.4400
28 H4 0.6387 0.7060 5.2078 H 1 LGD 0.1201
29 H5 -1.1257 -4.3966 1.4566 H 1 LGD 0.1429
30 H6 -1.2662 -0.0809 1.6358 H 1 LGD 0.1429
31 H7 -1.4536 -4.2979 -0.9938 H 1 LGD 0.1430
32 H8 -2.8087 -1.9280 -4.8112 H 1 LGD 0.1406
33 H9 0.2570 -0.2268 -2.2818 H 1 LGD 0.1406
34 H10 -1.5679 0.0157 -0.7970 H 1 LGD 0.1430
35 H11 0.8089 1.4039 -4.0281 H 1 LGD 0.1461
36 H12 -2.2397 -0.2944 -6.5864 H 1 LGD 0.1461
37 H13 0.3794 3.2614 -5.5284 H 1 LGD 0.0447
38 H14 1.5888 2.1202 -6.1877 H 1 LGD 0.0447
39 H15 0.6471 3.1588 -7.2867 H 1 LGD 0.0447
40 H16 2.9202 0.2151 5.1120 H 1 LGD 0.0492
41 H17 2.9484 0.1556 3.3386 H 1 LGD 0.0492
42 H18 0.5388 1.9508 2.4441 H 1 LGD 0.0492
43 H19 -0.3628 2.4044 3.9080 H 1 LGD 0.0492
44 H20 1.9007 3.7596 3.0741 H 1 LGD 0.0446
45 H21 1.4855 3.5923 4.7929 H 1 LGD 0.0446
46 H22 3.4947 2.4821 5.0641 H 1 LGD 0.0446
47 H23 3.7221 2.3134 3.3127 H 1 LGD 0.0446
@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