@COMMENT
LIGANDBOX_ID = HTS1710-04822672-01
SOURCE = Namiki1710
SOURCE_ID = NS-020391720-0000
MOLECULAR_FORMULA = C16H20N6O3S
MOLECULAR_WEIGHT = 376.440
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 7
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 122.7900
HOMO = -9.7411
LUMO = -0.9191
LOGP = 1.525
LOGS = -3.096
@MOLECULE
HTS1710-04822672-01
46 48 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -1.1386 -1.8003 -2.9651 C.ar 1 LGD -0.0140
2 S1 0.2854 -1.6763 -1.8921 S.O2 1 LGD 1.4908
3 N1 -1.5766 -0.7283 -3.6641 N.ar 1 LGD -0.5941
4 C2 -2.6286 -1.1503 -4.3341 C.ar 1 LGD 0.4061
5 C3 -1.8886 -2.9223 -3.1651 C.ar 1 LGD -0.0888
6 N2 -2.8656 -2.5033 -4.0661 N.ar 1 LGD -0.1960
7 C4 0.2884 2.1087 4.7339 C.ar 1 LGD 0.3472
8 C5 1.4824 1.9977 3.9819 C.ar 1 LGD 0.5635
9 N3 -0.3306 -0.8223 -0.5481 N.pl3 1 LGD -0.9134
10 C6 -0.9986 2.1737 4.0979 C.1 1 LGD 0.1527
11 N4 -2.0296 2.2187 3.5749 N.1 1 LGD -0.3420
12 O1 1.2614 -0.7973 -2.5441 O.2 1 LGD -0.6723
13 O2 0.6084 -3.0163 -1.3931 O.2 1 LGD -0.6723
14 O3 1.3984 1.9847 2.6019 O.3 1 LGD -0.4313
15 N5 0.2954 2.1477 6.0839 N.ar 1 LGD -0.5680
16 N6 2.6874 1.9337 4.5949 N.ar 1 LGD -0.7010
17 C7 0.5354 -0.0223 0.3519 C.3 1 LGD 0.2435
18 C8 2.4824 1.5657 1.7419 C.3 1 LGD 0.1501
19 C9 -3.9386 -3.3333 -4.6261 C.3 1 LGD 0.0152
20 C10 -3.4556 -0.2873 -5.2511 C.3 1 LGD -0.1253
21 C11 1.8334 -0.7693 0.7649 C.3 1 LGD -0.1083
22 C12 0.8194 1.3957 -0.2311 C.3 1 LGD -0.1083
23 C13 2.1344 2.0277 0.3049 C.3 1 LGD -0.0819
24 C14 2.6454 0.0147 1.8329 C.3 1 LGD -0.0819
25 C15 1.5004 2.0797 6.6819 C.ar 1 LGD 0.2343
26 C16 2.6904 1.9727 5.9419 C.ar 1 LGD 0.3454
27 H1 -1.8206 -3.9283 -2.7721 H 1 LGD 0.2036
28 H2 -1.1676 -0.3123 -0.7931 H 1 LGD 0.4559
29 H3 -0.0386 0.1307 1.2749 H 1 LGD 0.0619
30 H4 3.4144 2.0537 2.0549 H 1 LGD 0.0699
31 H5 -3.8656 -3.3353 -5.7211 H 1 LGD 0.0615
32 H6 -3.8446 -4.3603 -4.2541 H 1 LGD 0.0615
33 H7 -4.9106 -2.9243 -4.3261 H 1 LGD 0.0615
34 H8 -3.0876 0.7467 -5.2691 H 1 LGD 0.0623
35 H9 -3.4296 -0.6713 -6.2791 H 1 LGD 0.0623
36 H10 -4.5036 -0.2633 -4.9261 H 1 LGD 0.0623
37 H11 1.5884 -1.7663 1.1539 H 1 LGD 0.0655
38 H12 2.4714 -0.9203 -0.1151 H 1 LGD 0.0655
39 H13 0.8644 1.3767 -1.3261 H 1 LGD 0.0655
40 H14 -0.0246 2.0497 0.0229 H 1 LGD 0.0655
41 H15 2.0594 3.1217 0.2709 H 1 LGD 0.0600
42 H16 2.9624 1.7527 -0.3631 H 1 LGD 0.0600
43 H17 2.3544 -0.3353 2.8319 H 1 LGD 0.0600
44 H18 3.7074 -0.2403 1.7219 H 1 LGD 0.0600
45 H19 1.5104 2.1117 7.7709 H 1 LGD 0.0445
46 H20 3.6614 1.9197 6.4319 H 1 LGD 0.0409
@BOND
1 1 2 1
2 1 3 1
3 3 4 2
4 1 5 2
5 5 6 1
6 4 6 1
7 7 8 ar
8 8 14 1
9 2 9 1
10 7 10 1
11 10 11 3
12 2 12 2
13 2 13 2
14 7 15 ar
15 8 16 ar
16 9 17 1
17 14 18 1
18 18 23 1
19 6 19 1
20 4 20 1
21 17 21 1
22 17 22 1
23 22 23 1
24 21 24 1
25 18 24 1
26 25 26 ar
27 15 25 ar
28 16 26 ar
29 5 27 1
30 9 28 1
31 17 29 1
32 18 30 1
33 19 31 1
34 19 32 1
35 19 33 1
36 20 34 1
37 20 35 1
38 20 36 1
39 21 37 1
40 21 38 1
41 22 39 1
42 22 40 1
43 23 41 1
44 23 42 1
45 24 43 1
46 24 44 1
47 25 45 1
48 26 46 1