@COMMENT
LIGANDBOX_ID = KSH2016-00598268-01
SOURCE = Kishida2016
SOURCE_ID = KS122-0648062
SUPPLIER = ChemDiv
IDNUMBER = 3679-0050
MOLECULAR_FORMULA = C21H16N3O2FS
MOLECULAR_WEIGHT = 393.441
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 2
HOMO = -8.4343
LUMO = -1.6808
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -8.8234
LOGP = 4.0093
NOTE = ChemDiv_3679-0050;
@MOLECULE
KSH2016-00598268-01
44 47 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -1.6275 3.0043 -0.0559 N.am 1 LGD -0.2123
2 C1 -0.3054 0.8681 0.0732 C.2 1 LGD -0.3208
3 C2 -0.5804 3.6712 0.6252 C.2 1 LGD 0.2009
4 C3 -1.4914 1.6437 -0.4215 C.2 1 LGD 0.3454
5 N2 0.6204 3.0102 0.9333 N.am 1 LGD -0.2992
6 C4 0.6667 1.6098 0.9450 C.2 1 LGD 0.3376
7 C5 0.9691 -1.4300 -0.0273 C.ar 1 LGD -0.2179
8 C6 -0.2693 -0.6103 -0.1609 C.2 1 LGD 0.1863
9 N3 3.1479 -2.1048 0.0722 N.ar 1 LGD -0.1596
10 C7 2.3084 -1.0174 -0.0458 C.ar 1 LGD 0.0712
11 C8 -2.8873 3.6269 -0.1795 C.ar 1 LGD -0.0023
12 C9 0.9935 -2.8935 0.0608 C.ar 1 LGD -0.0501
13 C10 2.4006 -3.2432 0.1499 C.ar 1 LGD 0.0090
14 S1 -0.7721 5.3537 1.1913 S.2 1 LGD -0.3097
15 O1 -2.3769 1.1112 -1.1655 O.2 1 LGD -0.3313
16 O2 1.4796 1.0563 1.7477 O.2 1 LGD -0.3543
17 C11 -3.1237 4.5818 -1.1715 C.ar 1 LGD 0.1418
18 C12 4.6165 -2.0327 0.1066 C.3 1 LGD -0.0143
19 F1 -2.1370 4.9355 -2.0414 F 1 LGD -0.0891
20 C13 2.8511 -4.5508 0.2930 C.ar 1 LGD -0.1502
21 C14 -0.0139 -3.8489 0.1162 C.ar 1 LGD -0.0941
22 C15 -3.9876 3.2371 0.7574 C.ar 1 LGD -0.0813
23 C16 -4.4619 5.2356 -1.2912 C.ar 1 LGD -0.1478
24 C17 5.2090 -2.4287 -1.2531 C.3 1 LGD -0.2366
25 C18 0.4257 -5.2803 0.2643 C.ar 1 LGD -0.1395
26 C19 1.7891 -5.6143 0.3511 C.ar 1 LGD -0.1143
27 C20 -5.2406 3.8391 0.6407 C.ar 1 LGD -0.1405
28 C21 -5.4842 4.8746 -0.4135 C.ar 1 LGD -0.0937
29 H1 1.2978 3.5033 1.4969 H 1 LGD 0.2849
30 H2 -1.1801 -1.1119 -0.4535 H 1 LGD 0.1649
31 H3 2.7350 -0.0272 -0.1472 H 1 LGD 0.1838
32 H4 4.9928 -2.7034 0.8795 H 1 LGD 0.1071
33 H5 4.9334 -1.0182 0.3538 H 1 LGD 0.1071
34 H6 3.9000 -4.7978 0.3637 H 1 LGD 0.1425
35 H7 -1.0594 -3.5819 0.0673 H 1 LGD 0.1452
36 H8 -3.8155 2.4902 1.5189 H 1 LGD 0.1446
37 H9 -4.6367 5.9827 -2.0515 H 1 LGD 0.1537
38 H10 4.9422 -3.4557 -1.4992 H 1 LGD 0.0906
39 H11 6.2946 -2.3505 -1.2145 H 1 LGD 0.0906
40 H12 4.8350 -1.7667 -2.0332 H 1 LGD 0.0906
41 H13 -0.3180 -6.0621 0.3112 H 1 LGD 0.1382
42 H14 2.0782 -6.6489 0.4633 H 1 LGD 0.1379
43 H15 -6.0379 3.5577 1.3129 H 1 LGD 0.1425
44 H16 -6.4546 5.3422 -0.4943 H 1 LGD 0.1425
@BOND
1 2 4 1
2 1 3 am
3 1 4 am
4 3 5 am
5 2 6 1
6 7 8 1
7 2 8 2
8 9 10 1
9 7 10 2
10 1 11 1
11 7 12 1
12 12 13 ar
13 3 14 2
14 4 15 2
15 6 16 2
16 11 17 ar
17 9 18 1
18 17 19 1
19 13 20 ar
20 12 21 ar
21 11 22 ar
22 17 23 ar
23 18 24 1
24 21 25 ar
25 25 26 ar
26 22 27 ar
27 27 28 ar
28 5 6 am
29 23 28 ar
30 9 13 1
31 20 26 ar
32 5 29 1
33 8 30 1
34 10 31 1
35 18 32 1
36 18 33 1
37 20 34 1
38 21 35 1
39 22 36 1
40 23 37 1
41 24 38 1
42 24 39 1
43 24 40 1
44 25 41 1
45 26 42 1
46 27 43 1
47 28 44 1