@COMMENT
LIGANDBOX_ID = HTS1710-04076235-01
SOURCE = Namiki1710
SOURCE_ID = NS-019365397-0000
MOLECULAR_FORMULA = C26H29N4O3S
MOLECULAR_WEIGHT = 477.608
MOLECULAR_CHARGE = 1
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 67.1800
HOMO = -10.1710
LUMO = -3.9107
LOGP = 5.365
LOGS = -7.078
@MOLECULE
HTS1710-04076235-01
63 67 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -1.9501 3.8353 4.1467 N.ar 1 LGD -0.6521
2 C1 -1.2251 4.9383 4.1807 C.ar 1 LGD 0.4789
3 N2 3.4259 -4.6897 -4.7453 N.am 1 LGD -0.3882
4 C2 -1.1761 2.7213 4.0487 C.ar 1 LGD 0.2333
5 S1 0.5149 4.6013 4.0787 S.3 1 LGD 0.0537
6 N3 -1.5011 -0.9647 0.3577 N.am 1 LGD -0.5194
7 C3 4.7219 -4.2037 -4.7753 C.2 1 LGD 0.7073
8 C4 -1.3571 -1.7567 -0.7923 C.2 1 LGD 0.6417
9 C5 0.1809 2.8773 4.0057 C.ar 1 LGD -0.2391
10 N4 -1.3501 0.6193 2.7887 N.4 1 LGD -0.6834
11 C6 2.2519 -3.9777 -4.3603 C.ar 1 LGD 0.0905
12 C7 -1.7881 1.3453 3.9997 C.3 1 LGD 0.1145
13 C8 -1.7771 6.3003 4.2927 C.ar 1 LGD -0.1724
14 C9 -1.2871 -1.5957 1.6857 C.3 1 LGD 0.0754
15 C10 -1.3791 0.5173 0.3107 C.3 1 LGD 0.0754
16 O1 5.0459 -3.0487 -4.5583 O.2 1 LGD -0.6105
17 C11 -1.4001 -1.0247 -2.1533 C.3 1 LGD 0.0758
18 O2 -1.2301 -2.9697 -0.7303 O.2 1 LGD -0.5330
19 C12 1.0399 -4.1927 -5.0443 C.ar 1 LGD -0.1573
20 C13 2.2789 -3.0667 -3.2863 C.ar 1 LGD -0.1573
21 O3 -1.2671 -1.9387 -3.2643 O.3 1 LGD -0.2972
22 C14 -1.9141 1.2343 1.5717 C.3 1 LGD 0.0897
23 C15 -1.8301 -0.7707 2.8717 C.3 1 LGD 0.0897
24 C16 -0.0931 -2.5917 -3.5973 C.ar 1 LGD 0.0364
25 C17 3.3819 -6.1307 -5.0153 C.3 1 LGD 0.0841
26 C18 1.1179 -2.3737 -2.9073 C.ar 1 LGD -0.1126
27 C19 -0.1221 -3.5017 -4.6663 C.ar 1 LGD -0.1126
28 C20 5.6949 -5.3237 -5.1203 C.3 1 LGD -0.1571
29 C21 4.8469 -6.6097 -5.0353 C.3 1 LGD -0.0947
30 C22 -3.1711 6.5033 4.3957 C.ar 1 LGD -0.0958
31 C23 -0.9281 7.4293 4.2977 C.ar 1 LGD -0.0958
32 C24 -1.4611 8.7253 4.3987 C.ar 1 LGD -0.1258
33 C25 -3.7011 7.8003 4.4987 C.ar 1 LGD -0.1258
34 C26 -2.8471 8.9123 4.4987 C.ar 1 LGD -0.0925
35 H1 0.9709 2.1413 3.9337 H 1 LGD 0.1942
36 H2 -2.8781 1.4133 3.9987 H 1 LGD 0.1099
37 H3 -1.4771 0.7783 4.8777 H 1 LGD 0.1099
38 H4 -0.2091 -1.7437 1.8227 H 1 LGD 0.0857
39 H5 -1.7671 -2.5817 1.7037 H 1 LGD 0.0857
40 H6 -0.3191 0.7693 0.1837 H 1 LGD 0.0857
41 H7 -1.9281 0.9123 -0.5523 H 1 LGD 0.0857
42 H8 -2.3681 -0.5137 -2.2263 H 1 LGD 0.0789
43 H9 -0.6111 -0.2637 -2.1903 H 1 LGD 0.0789
44 H10 0.9949 -4.8897 -5.8773 H 1 LGD 0.1595
45 H11 3.1959 -2.9007 -2.7293 H 1 LGD 0.1595
46 H12 -1.6371 2.2893 1.5377 H 1 LGD 0.1135
47 H13 -3.0011 1.1553 1.6087 H 1 LGD 0.1135
48 H14 -2.9211 -0.7707 2.8537 H 1 LGD 0.1135
49 H15 -1.4921 -1.2137 3.8097 H 1 LGD 0.1135
50 H16 2.8079 -6.6477 -4.2353 H 1 LGD 0.0560
51 H17 2.9159 -6.3007 -5.9933 H 1 LGD 0.0560
52 H18 1.1749 -1.6787 -2.0753 H 1 LGD 0.1448
53 H19 -1.0491 -3.6747 -5.2053 H 1 LGD 0.1448
54 H20 6.0789 -5.1767 -6.1383 H 1 LGD 0.0894
55 H21 6.5329 -5.3467 -4.4113 H 1 LGD 0.0894
56 H22 5.0749 -7.1427 -4.1033 H 1 LGD 0.0652
57 H23 5.0419 -7.2857 -5.8773 H 1 LGD 0.0652
58 H24 -3.8531 5.6583 4.3987 H 1 LGD 0.1405
59 H25 0.1479 7.3173 4.2207 H 1 LGD 0.1405
60 H26 -0.7971 9.5853 4.3977 H 1 LGD 0.1499
61 H27 -4.7751 7.9423 4.5787 H 1 LGD 0.1499
62 H28 -3.2571 9.9153 4.5757 H 1 LGD 0.1510
63 H29 -0.3411 0.6263 2.7397 H 1 LGD 0.4460
@BOND
1 1 2 2
2 3 11 1
3 1 4 1
4 2 5 1
5 6 15 1
6 3 7 am
7 6 8 am
8 4 9 2
9 10 12 1
10 11 20 ar
11 4 12 1
12 2 13 1
13 14 23 1
14 15 22 1
15 7 16 2
16 8 17 1
17 8 18 2
18 19 27 ar
19 20 26 ar
20 17 21 1
21 10 22 1
22 10 23 1
23 21 24 1
24 3 25 1
25 24 26 ar
26 24 27 ar
27 7 28 1
28 25 29 1
29 13 30 ar
30 13 31 ar
31 31 32 ar
32 30 33 ar
33 32 34 ar
34 5 9 1
35 6 14 1
36 33 34 ar
37 11 19 ar
38 28 29 1
39 9 35 1
40 12 36 1
41 12 37 1
42 14 38 1
43 14 39 1
44 15 40 1
45 15 41 1
46 17 42 1
47 17 43 1
48 19 44 1
49 20 45 1
50 22 46 1
51 22 47 1
52 23 48 1
53 23 49 1
54 25 50 1
55 25 51 1
56 26 52 1
57 27 53 1
58 28 54 1
59 28 55 1
60 29 56 1
61 29 57 1
62 30 58 1
63 31 59 1
64 32 60 1
65 33 61 1
66 34 62 1
67 10 63 1