@COMMENT
LIGANDBOX_ID = KSH2017-04199700-01
SOURCE = Kishida2017
SOURCE_ID = KL-010-1020-337
Molecular_Formula = C26H26N4O2S
Num_H_Acceptors = 4
Num_H_Donors = 1
Molecular_Weight = 458.57524
MOLECULAR_FORMULA = C26H26N4O2S
MOLECULAR_WEIGHT = 458.585
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 69.0400
HOMO = -8.8406
LUMO = -0.5842
LOGP = 5.491
LOGS = -7.661
@MOLECULE
KSH2017-04199700-01
59 63 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 1.4104 0.3644 -3.0201 C.3 1 LGD -0.0949
2 C2 0.7164 -1.0016 -2.7661 C.2 1 LGD 0.6718
3 C3 0.3454 1.5144 -2.8761 C.3 1 LGD -0.1298
4 N1 0.1374 2.2424 -0.5361 N.ar 1 LGD -0.6697
5 O1 0.4464 -1.7696 -3.6731 O.2 1 LGD -0.5921
6 O2 3.9814 1.5834 -3.7061 O.3 1 LGD -0.4148
7 C4 -0.4256 1.5544 -1.5551 C.ar 1 LGD 0.3936
8 C5 2.5984 0.5394 -2.0121 C.3 1 LGD -0.1119
9 C6 2.0084 0.3954 -4.4691 C.3 1 LGD -0.1119
10 C7 -0.5336 2.3284 0.6299 C.ar 1 LGD 0.3940
11 C8 3.5044 1.7474 -2.3571 C.3 1 LGD 0.1267
12 C9 2.9474 1.6044 -4.7091 C.3 1 LGD 0.1267
13 C10 -1.6906 0.9424 -1.4411 C.ar 1 LGD -0.2386
14 C11 -1.7996 1.7504 0.8269 C.ar 1 LGD -0.2468
15 C12 -2.3876 1.0374 -0.2271 C.ar 1 LGD -0.0911
16 C13 -3.2766 -0.8246 3.8739 C.3 1 LGD -0.0408
17 C14 -2.3756 0.3364 4.2319 C.ar 1 LGD -0.0815
18 C15 -2.9186 1.3834 5.0339 C.ar 1 LGD -0.1567
19 C16 -1.9966 2.3354 5.3909 C.ar 1 LGD -0.1612
20 S1 -0.3916 1.9314 4.7909 S.3 1 LGD 0.0238
21 C17 -1.0266 0.5084 3.9669 C.ar 1 LGD -0.0840
22 C18 -0.2186 -0.4106 3.1309 C.ar 1 LGD 0.0104
23 C19 1.1844 -0.4106 3.3019 C.ar 1 LGD -0.1254
24 C20 2.0154 -1.2356 2.5269 C.ar 1 LGD -0.1178
25 C21 1.4624 -2.0636 1.5439 C.ar 1 LGD -0.1126
26 C22 0.0754 -2.0516 1.3369 C.ar 1 LGD 0.0199
27 C23 -0.7596 -1.2336 2.1149 C.ar 1 LGD -0.1426
28 N2 -0.4716 -2.8056 0.3059 N.ar 1 LGD 0.1141
29 C24 -0.2576 -2.4696 -1.0111 C.ar 1 LGD 0.0421
30 C25 -0.9296 -3.4376 -1.7021 C.ar 1 LGD -0.3032
31 C26 -1.5126 -4.3196 -0.7451 C.ar 1 LGD 0.3107
32 N3 -1.2286 -3.9306 0.4919 N.ar 1 LGD -0.5011
33 N4 0.4484 -1.3546 -1.4481 N.am 1 LGD -0.4522
34 H1 0.8204 2.4894 -3.0391 H 1 LGD 0.0764
35 H2 -0.3786 1.4154 -3.6961 H 1 LGD 0.0764
36 H3 2.2344 0.6424 -0.9831 H 1 LGD 0.0641
37 H4 3.2164 -0.3686 -2.0241 H 1 LGD 0.0641
38 H5 2.5854 -0.5216 -4.6461 H 1 LGD 0.0641
39 H6 1.2034 0.4064 -5.2151 H 1 LGD 0.0641
40 H7 -0.0456 2.8854 1.4279 H 1 LGD 0.0222
41 H8 2.9504 2.6894 -2.2571 H 1 LGD 0.0557
42 H9 4.3544 1.7754 -1.6641 H 1 LGD 0.0557
43 H10 2.3884 2.5474 -4.6631 H 1 LGD 0.0557
44 H11 3.3984 1.5234 -5.7061 H 1 LGD 0.0557
45 H12 -2.1256 0.4044 -2.2791 H 1 LGD 0.1622
46 H13 -2.3136 1.8564 1.7769 H 1 LGD 0.1442
47 H14 -3.3636 0.5764 -0.1091 H 1 LGD 0.1427
48 H15 -2.7396 -1.7796 3.9019 H 1 LGD 0.0496
49 H16 -4.1056 -0.9106 4.5879 H 1 LGD 0.0496
50 H17 -3.7216 -0.6916 2.8799 H 1 LGD 0.0496
51 H18 -3.9576 1.4174 5.3429 H 1 LGD 0.1550
52 H19 -2.1416 3.2234 5.9909 H 1 LGD 0.1732
53 H20 1.6464 0.2174 4.0569 H 1 LGD 0.1425
54 H21 3.0894 -1.2276 2.6869 H 1 LGD 0.1418
55 H22 2.1074 -2.6916 0.9339 H 1 LGD 0.1581
56 H23 -1.8106 -1.2016 1.8619 H 1 LGD 0.1515
57 H24 -1.0306 -3.5356 -2.7751 H 1 LGD 0.1939
58 H25 -2.1186 -5.2016 -0.9021 H 1 LGD 0.0448
59 H26 0.7744 -0.7196 -0.7331 H 1 LGD 0.3340
@BOND
1 1 2 1
2 1 3 1
3 4 7 ar
4 2 5 2
5 6 12 1
6 3 7 1
7 1 8 1
8 1 9 1
9 4 10 ar
10 8 11 1
11 9 12 1
12 7 13 ar
13 10 14 ar
14 13 15 ar
15 6 11 1
16 14 15 ar
17 16 17 1
18 17 21 2
19 17 18 1
20 18 19 2
21 19 20 1
22 20 21 1
23 21 22 1
24 22 27 ar
25 22 23 ar
26 23 24 ar
27 24 25 ar
28 25 26 ar
29 26 27 ar
30 26 28 1
31 28 32 1
32 28 29 1
33 29 30 2
34 30 31 1
35 31 32 2
36 29 33 1
37 2 33 am
38 3 34 1
39 3 35 1
40 8 36 1
41 8 37 1
42 9 38 1
43 9 39 1
44 10 40 1
45 11 41 1
46 11 42 1
47 12 43 1
48 12 44 1
49 13 45 1
50 14 46 1
51 15 47 1
52 16 48 1
53 16 49 1
54 16 50 1
55 18 51 1
56 19 52 1
57 23 53 1
58 24 54 1
59 25 55 1
60 27 56 1
61 30 57 1
62 31 58 1
63 33 59 1