@COMMENT
LIGANDBOX_ID = KSH2017-02383095-01
SOURCE = Kishida2017
SOURCE_ID = KL-001-2312-378
Molecular_Formula = C23H28F3N3O3S
Num_H_Acceptors = 4
Num_H_Donors = 1
Molecular_Weight = 483.54692
MOLECULAR_FORMULA = C23H28N3O3F3S
MOLECULAR_WEIGHT = 483.554
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 81.0600
HOMO = -9.2183
LUMO = -0.6655
LOGP = 5.109
LOGS = -6.418
@MOLECULE
KSH2017-02383095-01
61 64 0 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 0.8037 0.7691 2.4182 S.O2 1 LGD 1.3211
2 C1 -1.9783 -4.5289 4.9412 C.3 1 LGD 0.6871
3 C2 -1.0653 -0.9959 0.3142 C.3 1 LGD -0.1200
4 C3 -1.6873 -0.3219 -0.9428 C.2 1 LGD 0.6458
5 C4 -1.1723 -4.3609 3.6492 C.ar 1 LGD -0.1645
6 O1 0.8227 0.4801 3.8422 O.2 1 LGD -0.6558
7 O2 1.6097 1.8591 1.8972 O.2 1 LGD -0.6558
8 C5 -1.5083 -2.5039 0.2902 C.3 1 LGD -0.0308
9 C6 1.2487 -0.7529 1.5382 C.3 1 LGD -0.3218
10 C7 -0.9143 1.0501 1.9162 C.3 1 LGD -0.3218
11 C8 -1.6763 -3.5589 2.6062 C.ar 1 LGD -0.0820
12 C9 0.4997 -0.8569 0.1882 C.3 1 LGD -0.0407
13 C10 -1.6063 -0.2989 1.6222 C.3 1 LGD -0.0407
14 O3 -2.4873 0.5981 -0.8678 O.2 1 LGD -0.6037
15 C11 -0.9493 -3.3809 1.4132 C.ar 1 LGD -0.0881
16 F1 -2.5813 -3.3789 5.3142 F 1 LGD -0.2351
17 F2 -1.2123 -4.9189 5.9852 F 1 LGD -0.2351
18 F3 -2.9493 -5.4559 4.7962 F 1 LGD -0.2351
19 C12 0.0627 -5.0149 3.4732 C.ar 1 LGD -0.0786
20 C13 0.7797 -4.8649 2.2762 C.ar 1 LGD -0.1318
21 C14 0.2737 -4.0559 1.2482 C.ar 1 LGD -0.1001
22 N1 0.1467 0.8411 -4.7988 N.ar 1 LGD -0.6717
23 N2 0.3277 2.8091 -3.7688 N.ar 1 LGD -0.1978
24 C15 -0.7673 0.9541 -3.8098 C.ar 1 LGD 0.2346
25 C16 0.8157 1.9751 -4.7818 C.ar 1 LGD 0.3916
26 C17 -0.7203 2.1401 -3.1418 C.ar 1 LGD -0.2138
27 C18 0.8547 4.1241 -3.3918 C.3 1 LGD 0.0470
28 C19 -1.7363 -0.1399 -3.4478 C.3 1 LGD 0.0691
29 N3 -1.3053 -0.7809 -2.1988 N.am 1 LGD -0.5422
30 C20 2.0287 3.9631 -2.4118 C.3 1 LGD -0.1119
31 C21 2.9367 4.1971 -0.4978 C.3 1 LGD -0.0925
32 C22 2.5057 5.2141 -1.6018 C.3 1 LGD -0.0917
33 C23 1.7547 3.3171 -1.0128 C.3 1 LGD -0.0917
34 H1 -2.6053 -2.5469 0.3112 H 1 LGD 0.0656
35 H2 -1.2233 -2.9529 -0.6708 H 1 LGD 0.0656
36 H3 2.3347 -0.7429 1.3802 H 1 LGD 0.1293
37 H4 0.9927 -1.5999 2.1852 H 1 LGD 0.1293
38 H5 -1.4213 1.5801 2.7322 H 1 LGD 0.1293
39 H6 -0.9113 1.6851 1.0212 H 1 LGD 0.1293
40 H7 -2.6373 -3.0659 2.7232 H 1 LGD 0.1552
41 H8 0.9067 -1.6949 -0.3908 H 1 LGD 0.0668
42 H9 0.7417 0.0431 -0.3918 H 1 LGD 0.0668
43 H10 -1.4533 -0.9399 2.4962 H 1 LGD 0.0668
44 H11 -2.6913 -0.1519 1.5532 H 1 LGD 0.0668
45 H12 0.4697 -5.6499 4.2552 H 1 LGD 0.1550
46 H13 1.7267 -5.3789 2.1442 H 1 LGD 0.1455
47 H14 0.8357 -3.9549 0.3242 H 1 LGD 0.1392
48 H15 1.6397 2.2511 -5.4278 H 1 LGD 0.0615
49 H16 -1.2833 2.5441 -2.3108 H 1 LGD 0.1853
50 H17 1.2007 4.6551 -4.2868 H 1 LGD 0.0626
51 H18 0.0607 4.7081 -2.9098 H 1 LGD 0.0626
52 H19 -2.7483 0.2721 -3.3448 H 1 LGD 0.0767
53 H20 -1.7603 -0.8909 -4.2468 H 1 LGD 0.0767
54 H21 -0.6593 -1.5559 -2.2528 H 1 LGD 0.3091
55 H22 2.8477 3.4701 -2.9518 H 1 LGD 0.0691
56 H23 3.9307 3.7571 -0.6438 H 1 LGD 0.0520
57 H24 2.8547 4.5481 0.5362 H 1 LGD 0.0520
58 H25 1.7037 5.8991 -1.3008 H 1 LGD 0.0601
59 H26 3.3137 5.7971 -2.0558 H 1 LGD 0.0601
60 H27 0.7787 3.5621 -0.5768 H 1 LGD 0.0601
61 H28 1.9027 2.2341 -0.9538 H 1 LGD 0.0601
@BOND
1 2 5 1
2 3 12 1
3 3 4 1
4 5 11 ar
5 1 6 2
6 1 7 2
7 3 8 1
8 1 9 1
9 1 10 1
10 11 15 ar
11 9 12 1
12 10 13 1
13 4 14 2
14 8 15 1
15 2 16 1
16 2 17 1
17 2 18 1
18 19 20 ar
19 20 21 ar
20 15 21 ar
21 3 13 1
22 5 19 ar
23 23 25 1
24 22 24 1
25 22 25 2
26 24 26 2
27 23 27 1
28 24 28 1
29 28 29 1
30 27 30 1
31 31 32 1
32 30 32 1
33 30 33 1
34 23 26 1
35 31 33 1
36 4 29 am
37 8 34 1
38 8 35 1
39 9 36 1
40 9 37 1
41 10 38 1
42 10 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 19 45 1
49 20 46 1
50 21 47 1
51 25 48 1
52 26 49 1
53 27 50 1
54 27 51 1
55 28 52 1
56 28 53 1
57 29 54 1
58 30 55 1
59 31 56 1
60 31 57 1
61 32 58 1
62 32 59 1
63 33 60 1
64 33 61 1