@COMMENT
LIGANDBOX_ID = KSH2016-01810664-01
SOURCE = Kishida2016
SOURCE_ID = KS122-2005161
SUPPLIER = IBS
IDNUMBER = STOCK2S-39273
MOLECULAR_FORMULA = C21H16N3O2FS
MOLECULAR_WEIGHT = 393.441
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 2
HOMO = -8.4851
LUMO = -1.5937
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -8.6955
LOGP = 4.0093
NOTE = IBS_STOCK2S-39273;VitasMLab_STK197601;
@MOLECULE
KSH2016-01810664-01
44 47 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 5.3930 -1.8003 0.7364 N.am 1 LGD -0.2357
2 C1 4.0850 0.2180 0.0997 C.2 1 LGD -0.3226
3 C2 6.5973 -1.0993 0.5133 C.2 1 LGD 0.2043
4 C3 4.2051 -1.0567 0.8854 C.2 1 LGD 0.3567
5 N2 6.5821 0.2044 -0.0142 N.am 1 LGD -0.3067
6 C4 5.3754 0.8526 -0.3280 C.2 1 LGD 0.3408
7 C5 1.4587 0.3308 -0.0175 C.ar 1 LGD -0.1979
8 C6 2.8059 0.9622 -0.1260 C.2 1 LGD 0.1855
9 N3 -0.2633 -1.1217 0.0942 N.ar 1 LGD -0.1285
10 C7 1.1046 -1.0212 0.0015 C.ar 1 LGD 0.0156
11 C8 5.3115 -3.1652 0.3881 C.ar 1 LGD 0.0156
12 C9 0.1908 1.0685 0.0128 C.ar 1 LGD -0.0695
13 C10 -0.8004 0.1320 0.1032 C.ar 1 LGD -0.0166
14 S1 8.1637 -1.8559 0.9037 S.2 1 LGD -0.2814
15 O1 3.3471 -1.4421 1.7404 O.2 1 LGD -0.3145
16 O2 5.4315 1.9531 -0.9602 O.2 1 LGD -0.3479
17 C11 5.6804 -3.6232 -0.9926 C.ar 1 LGD 0.0846
18 C12 -1.0150 -2.3824 0.1686 C.3 1 LGD -0.0182
19 F1 6.0648 -2.7243 -1.9408 F 1 LGD -0.0993
20 C13 -2.2432 0.4901 0.1959 C.ar 1 LGD -0.1274
21 C14 -0.1085 2.5271 0.0138 C.ar 1 LGD -0.0845
22 C15 4.8926 -4.1008 1.3364 C.ar 1 LGD -0.0622
23 C16 5.6280 -4.9732 -1.3317 C.ar 1 LGD -0.1585
24 C17 -1.5380 -2.7770 -1.2185 C.3 1 LGD -0.2355
25 C18 -1.4565 2.8982 0.1023 C.ar 1 LGD -0.1415
26 C19 -2.5486 1.8568 0.1951 C.ar 1 LGD -0.1117
27 C20 4.8163 -5.5496 0.9678 C.ar 1 LGD -0.1428
28 C21 5.1774 -5.9707 -0.3126 C.ar 1 LGD -0.1020
29 H1 7.4559 0.6496 -0.2547 H 1 LGD 0.2922
30 H2 2.8549 2.0054 -0.4012 H 1 LGD 0.1664
31 H3 1.7075 -1.9189 -0.0521 H 1 LGD 0.1843
32 H4 -1.8531 -2.2638 0.8558 H 1 LGD 0.1074
33 H5 -0.3715 -3.1761 0.5517 H 1 LGD 0.1074
34 H6 -3.0174 -0.2598 0.2639 H 1 LGD 0.1407
35 H7 0.6758 3.2671 -0.0488 H 1 LGD 0.1442
36 H8 4.6263 -3.7883 2.3357 H 1 LGD 0.1675
37 H9 5.9026 -5.2978 -2.3248 H 1 LGD 0.1561
38 H10 -2.2042 -2.0061 -1.6042 H 1 LGD 0.0905
39 H11 -2.0896 -3.7134 -1.1473 H 1 LGD 0.0905
40 H12 -0.7061 -2.9091 -1.9093 H 1 LGD 0.0905
41 H13 -1.7200 3.9457 0.1068 H 1 LGD 0.1383
42 H14 -3.5794 2.1720 0.2638 H 1 LGD 0.1381
43 H15 4.4836 -6.2728 1.6979 H 1 LGD 0.1447
44 H16 5.1257 -7.0182 -0.5710 H 1 LGD 0.1430
@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