@COMMENT
LIGANDBOX_ID = HTS1610-03776032-01
SOURCE = Namiki1610
SOURCE_ID = NS-014481337-0000
MOLECULAR_FORMULA = C21H16N3O2FS
MOLECULAR_WEIGHT = 393.441
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 2
HOMO = -8.4806
LUMO = -1.5859
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -8.6957
LOGP = 4.0093
NOTE =
@MOLECULE
HTS1610-03776032-01
44 47 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.6356 -2.3942 0.6983 N.am 1 LGD -0.2375
2 C1 2.9577 -3.0289 0.0814 C.2 1 LGD -0.3222
3 C2 0.2078 -3.7242 0.4980 C.2 1 LGD 0.2053
4 C3 2.0146 -2.1579 0.8612 C.2 1 LGD 0.3582
5 N2 1.0904 -4.6885 -0.0219 N.am 1 LGD -0.3073
6 C4 2.4214 -4.3658 -0.3392 C.2 1 LGD 0.3408
7 C5 4.9854 -1.3568 -0.0348 C.ar 1 LGD -0.1979
8 C6 4.4064 -2.7272 -0.1445 C.2 1 LGD 0.1848
9 N3 5.2931 0.8747 0.0865 N.ar 1 LGD -0.1286
10 C7 4.3443 -0.1149 -0.0159 C.ar 1 LGD 0.0155
11 C8 -0.2107 -1.3210 0.3436 C.ar 1 LGD 0.0113
12 C9 6.4212 -1.0569 0.0035 C.ar 1 LGD -0.0694
13 C10 6.5310 0.3018 0.1002 C.ar 1 LGD -0.0166
14 S1 -1.4591 -4.2054 0.9077 S.2 1 LGD -0.2825
15 O1 2.3923 -1.2969 1.7165 O.2 1 LGD -0.3134
16 O2 3.1148 -5.2252 -0.9672 O.2 1 LGD -0.3477
17 C11 -0.7608 -1.2240 -0.9402 C.ar 1 LGD 0.0873
18 C12 5.0076 2.3138 0.1681 C.3 1 LGD -0.0182
19 F1 -0.4808 -2.1532 -1.8966 F 1 LGD -0.0971
20 C13 7.8422 1.0004 0.2056 C.ar 1 LGD -0.1274
21 C14 7.6193 -1.9410 0.0106 C.ar 1 LGD -0.0845
22 C15 -0.5076 -0.2564 1.3549 C.ar 1 LGD -0.0685
23 C16 -1.6603 -0.0869 -1.2998 C.ar 1 LGD -0.1460
24 C17 5.1376 2.9655 -1.2146 C.3 1 LGD -0.2354
25 C18 8.8689 -1.3155 0.1111 C.ar 1 LGD -0.1416
26 C19 8.9834 0.1887 0.2106 C.ar 1 LGD -0.1117
27 C20 -1.3292 0.8179 1.0127 C.ar 1 LGD -0.1473
28 C21 -1.9316 0.9016 -0.3550 C.ar 1 LGD -0.1009
29 H1 0.7389 -5.6067 -0.2518 H 1 LGD 0.2922
30 H2 5.0679 -3.5362 -0.4175 H 1 LGD 0.1664
31 H3 3.2960 0.1495 -0.0736 H 1 LGD 0.1844
32 H4 5.7066 2.7827 0.8610 H 1 LGD 0.1074
33 H5 3.9967 2.4707 0.5480 H 1 LGD 0.1074
34 H6 7.9155 2.0754 0.2788 H 1 LGD 0.1407
35 H7 7.5318 -3.0155 -0.0566 H 1 LGD 0.1442
36 H8 -0.0831 -0.3124 2.3465 H 1 LGD 0.1651
37 H9 -2.0965 -0.0302 -2.2865 H 1 LGD 0.1546
38 H10 6.1501 2.8411 -1.5968 H 1 LGD 0.0904
39 H11 4.9201 4.0299 -1.1377 H 1 LGD 0.0904
40 H12 4.4338 2.5110 -1.9109 H 1 LGD 0.0904
41 H13 9.7653 -1.9180 0.1203 H 1 LGD 0.1383
42 H14 9.9598 0.6436 0.2890 H 1 LGD 0.1381
43 H15 -1.5346 1.5910 1.7384 H 1 LGD 0.1449
44 H16 -2.5780 1.7285 -0.6100 H 1 LGD 0.1436
@BOND
1 1 3 am
2 1 4 am
3 1 11 1
4 2 4 1
5 2 6 1
6 2 8 2
7 3 5 am
8 3 14 2
9 4 15 2
10 5 6 am
11 6 16 2
12 7 8 1
13 7 10 2
14 7 12 1
15 9 10 1
16 9 13 1
17 9 18 1
18 11 17 ar
19 11 22 ar
20 12 13 ar
21 12 21 ar
22 13 20 ar
23 17 19 1
24 17 23 ar
25 18 24 1
26 20 26 ar
27 21 25 ar
28 22 27 ar
29 23 28 ar
30 25 26 ar
31 27 28 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