@COMMENT
LIGANDBOX_ID = HTS1610-01789493-01
SOURCE = Namiki1610
SOURCE_ID = NS-012306997-0000
MOLECULAR_FORMULA = C19H17N2O3FS
MOLECULAR_WEIGHT = 372.419
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
HOMO = -8.4302
LUMO = -1.4438
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -6.0927
LOGP = 3.2192
NOTE =
@MOLECULE
HTS1610-01789493-01
43 45 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0362 0.0340 0.0002 C.2 1 LGD -0.0364
2 N1 1.3652 0.0746 -0.0185 N.am 1 LGD -0.2891
3 C2 0.7043 2.3527 0.1212 C.2 1 LGD -0.4196
4 C3 1.8281 1.3893 0.0078 C.2 1 LGD 0.3303
5 S1 -0.7852 1.5474 0.3132 S.3 1 LGD 0.3850
6 N2 -0.6596 -1.0177 -0.4182 N.2 1 LGD -0.1756
7 C4 0.9145 3.8293 0.2191 C.2 1 LGD 0.0472
8 C5 -1.9487 -0.9831 -0.4666 C.ar 1 LGD -0.0280
9 C6 -0.9675 7.0985 0.4675 C.ar 1 LGD 0.0364
10 C7 -0.1954 4.8257 0.0817 C.ar 1 LGD -0.1119
11 O1 3.0626 1.6739 -0.0768 O.2 1 LGD -0.3218
12 C8 0.0251 6.1185 0.5661 C.ar 1 LGD -0.0965
13 C9 -2.2028 6.8028 -0.1276 C.ar 1 LGD 0.0981
14 C10 -2.6148 -0.4490 -1.5799 C.ar 1 LGD 0.0532
15 C11 -2.4038 5.5171 -0.6547 C.ar 1 LGD -0.2245
16 C12 -1.4067 4.5462 -0.5635 C.ar 1 LGD -0.0554
17 F1 -1.9145 0.0509 -2.6375 F 1 LGD -0.0994
18 O2 -0.7160 8.3600 0.9864 O.3 1 LGD -0.2076
19 O3 -3.1688 7.8128 -0.1695 O.3 1 LGD -0.2067
20 C13 -2.6942 -1.5064 0.5978 C.ar 1 LGD -0.1140
21 C14 -4.0093 -0.3973 -1.6170 C.ar 1 LGD -0.1388
22 C15 -4.3584 7.5737 -0.9619 C.3 1 LGD -0.0190
23 C16 -0.2955 9.2887 -0.0405 C.3 1 LGD -0.0689
24 C17 -5.2357 8.8283 -0.9235 C.3 1 LGD -0.2119
25 C18 -4.0908 -1.4606 0.5581 C.ar 1 LGD -0.1325
26 C19 -4.7468 -0.9017 -0.5429 C.ar 1 LGD -0.1213
27 H1 1.8850 -0.6221 -0.5315 H 1 LGD 0.2712
28 H2 1.9131 4.1902 0.4218 H 1 LGD 0.1626
29 H3 0.9648 6.3649 1.0394 H 1 LGD 0.1544
30 H4 -3.3244 5.2476 -1.1489 H 1 LGD 0.1455
31 H5 -1.5861 3.5989 -1.0412 H 1 LGD 0.1525
32 H6 -2.1953 -1.9371 1.4546 H 1 LGD 0.1511
33 H7 -4.5159 0.0312 -2.4697 H 1 LGD 0.1475
34 H8 -4.9119 6.7305 -0.5468 H 1 LGD 0.0777
35 H9 -4.0726 7.3579 -1.9924 H 1 LGD 0.0777
36 H10 -1.0847 9.4023 -0.7845 H 1 LGD 0.0801
37 H11 0.6117 8.9207 -0.5210 H 1 LGD 0.0801
38 H12 -0.0940 10.2563 0.4187 H 1 LGD 0.0801
39 H13 -5.5299 9.0450 0.1028 H 1 LGD 0.0892
40 H14 -6.1316 8.6676 -1.5216 H 1 LGD 0.0892
41 H15 -4.6878 9.6784 -1.3282 H 1 LGD 0.0892
42 H16 -4.6656 -1.8561 1.3828 H 1 LGD 0.1405
43 H17 -5.8263 -0.8632 -0.5647 H 1 LGD 0.1401
@BOND
1 1 2 1
2 3 5 1
3 2 4 am
4 1 5 1
5 1 6 2
6 3 7 2
7 6 8 1
8 9 12 ar
9 7 10 1
10 4 11 2
11 10 12 ar
12 13 15 ar
13 8 14 ar
14 15 16 ar
15 10 16 ar
16 14 17 1
17 9 18 1
18 13 19 1
19 8 20 ar
20 14 21 ar
21 19 22 1
22 18 23 1
23 22 24 1
24 20 25 ar
25 25 26 ar
26 3 4 1
27 21 26 ar
28 9 13 ar
29 2 27 1
30 7 28 1
31 12 29 1
32 15 30 1
33 16 31 1
34 20 32 1
35 21 33 1
36 22 34 1
37 22 35 1
38 23 36 1
39 23 37 1
40 23 38 1
41 24 39 1
42 24 40 1
43 24 41 1
44 25 42 1
45 26 43 1