@COMMENT
LIGANDBOX_ID = HTS2204-06962117-03
SOURCE = Namiki2204
SOURCE_ID = NS-043651366-0000
MOLECULAR_FORMULA = C18H28N3O4SCl
MOLECULAR_WEIGHT = 417.957
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 2
TPSA = 78.9500
HOMO = -12.3564
LUMO = -4.1589
mLOGS = -2.812
mLOGD = 1.818
mLOGPA = -4.493
@MOLECULE
HTS2204-06962117-03
56 57 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 3.5040 -1.8394 2.2193 C.3 1 LGD 0.1378
2 O1 2.1446 -1.4459 1.9630 O.3 1 LGD -0.3571
3 C2 1.5759 -0.1994 2.1786 C.ar 1 LGD 0.2799
4 C3 2.3359 0.9971 2.3344 C.ar 1 LGD -0.2166
5 C4 1.6780 2.2131 2.5912 C.ar 1 LGD -0.0054
6 C5 0.2842 2.2636 2.6876 C.ar 1 LGD -0.0351
7 Cl1 -0.5172 3.7875 3.0062 Cl 1 LGD -0.0805
8 C6 -0.4708 1.0991 2.5227 C.ar 1 LGD -0.0096
9 C7 0.1614 -0.1288 2.2559 C.ar 1 LGD -0.2943
10 S1 -0.9123 -1.5745 2.0599 S.O2 1 LGD 1.2515
11 O2 -1.7258 -1.7032 3.2711 O.2 1 LGD -0.5489
12 O3 -0.1962 -2.6875 1.4299 O.2 1 LGD -0.5489
13 N1 -2.0596 -1.0231 0.8960 N.pl3 1 LGD -0.8749
14 C8 -1.8021 -1.1377 -0.5419 C.3 1 LGD 0.2535
15 C9 -2.5488 -2.3742 -1.1098 C.3 1 LGD -0.1001
16 C10 -4.0877 -2.1983 -1.0975 C.3 1 LGD -0.0848
17 C11 -4.5258 -0.8797 -1.7776 C.3 1 LGD -0.0888
18 C12 -3.7871 0.3459 -1.1843 C.3 1 LGD -0.1021
19 C13 -2.2326 0.1901 -1.2523 C.3 1 LGD 0.1067
20 N2 -1.7770 0.2352 -2.6740 N.4 1 LGD -0.6621
21 C14 -1.9868 1.5776 -3.2602 C.3 1 LGD 0.0856
22 C15 -0.3331 -0.0465 -2.8331 C.3 1 LGD 0.0856
23 C16 3.8295 1.0657 2.2217 C.2 1 LGD 0.6853
24 O4 4.5325 1.0641 3.2179 O.2 1 LGD -0.5441
25 N3 4.3518 1.1571 0.9313 N.am 1 LGD -0.5144
26 C17 5.8091 1.2401 0.7131 C.3 1 LGD 0.0966
27 C18 3.4948 1.1849 -0.2720 C.3 1 LGD 0.0966
28 H1 3.5902 -2.9299 2.1391 H 1 LGD 0.0632
29 H2 4.1838 -1.3969 1.4828 H 1 LGD 0.0632
30 H3 3.8062 -1.5433 3.2315 H 1 LGD 0.0632
31 H4 2.2561 3.1256 2.7125 H 1 LGD 0.1707
32 H5 -1.5533 1.1508 2.6028 H 1 LGD 0.1518
33 H6 -2.9062 -0.5850 1.2249 H 1 LGD 0.4525
34 H7 -0.7245 -1.2902 -0.6709 H 1 LGD 0.0708
35 H8 -2.2169 -2.5502 -2.1408 H 1 LGD 0.0642
36 H9 -2.2751 -3.2703 -0.5378 H 1 LGD 0.0642
37 H10 -4.5605 -3.0503 -1.6025 H 1 LGD 0.0721
38 H11 -4.4489 -2.2092 -0.0607 H 1 LGD 0.0721
39 H12 -4.3292 -0.9420 -2.8556 H 1 LGD 0.0545
40 H13 -5.6094 -0.7495 -1.6607 H 1 LGD 0.0545
41 H14 -4.1187 1.2573 -1.6946 H 1 LGD 0.0768
42 H15 -4.0939 0.4723 -0.1384 H 1 LGD 0.0768
43 H16 -1.7677 1.0266 -0.7272 H 1 LGD 0.1024
44 H17 -1.5953 1.5974 -4.2790 H 1 LGD 0.1008
45 H18 -3.0507 1.8156 -3.2878 H 1 LGD 0.1008
46 H19 -1.4638 2.3245 -2.6598 H 1 LGD 0.1008
47 H20 -0.0436 0.1040 -3.8749 H 1 LGD 0.1008
48 H21 0.2452 0.6254 -2.1962 H 1 LGD 0.1008
49 H22 -0.1238 -1.0810 -2.5562 H 1 LGD 0.1008
50 H23 6.0458 1.2610 -0.3578 H 1 LGD 0.0424
51 H24 6.1971 2.1531 1.1822 H 1 LGD 0.0424
52 H25 6.2969 0.3683 1.1673 H 1 LGD 0.0424
53 H26 2.8973 0.2660 -0.3206 H 1 LGD 0.0424
54 H27 2.8235 2.0516 -0.2249 H 1 LGD 0.0424
55 H28 4.1025 1.2579 -1.1824 H 1 LGD 0.0424
56 H29 -2.3030 -0.4435 -3.2088 H 1 LGD 0.4564
@BOND
1 1 2 1
2 2 3 1
3 3 4 ar
4 4 5 ar
5 5 6 ar
6 6 7 1
7 6 8 ar
8 8 9 ar
9 3 9 ar
10 9 10 1
11 10 11 2
12 10 12 2
13 10 13 1
14 13 14 1
15 14 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 18 19 1
20 14 19 1
21 19 20 1
22 20 21 1
23 20 22 1
24 4 23 1
25 23 24 2
26 23 25 am
27 25 26 1
28 25 27 1
29 1 28 1
30 1 29 1
31 1 30 1
32 5 31 1
33 8 32 1
34 13 33 1
35 14 34 1
36 15 35 1
37 15 36 1
38 16 37 1
39 16 38 1
40 17 39 1
41 17 40 1
42 18 41 1
43 18 42 1
44 19 43 1
45 21 44 1
46 21 45 1
47 21 46 1
48 22 47 1
49 22 48 1
50 22 49 1
51 26 50 1
52 26 51 1
53 26 52 1
54 27 53 1
55 27 54 1
56 27 55 1
57 20 56 1