@COMMENT
LIGANDBOX_ID = HTS2204-06962117-01
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
HTS2204-06962117-01
56 57 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 5.1080 -0.0800 0.2830 C.3 1 LGD 0.1357
2 O1 3.7410 0.3050 0.0510 O.3 1 LGD -0.3492
3 C2 3.1660 1.5490 0.2730 C.ar 1 LGD 0.2828
4 C3 3.9210 2.7510 0.4150 C.ar 1 LGD -0.2092
5 C4 3.2580 3.9660 0.6620 C.ar 1 LGD -0.0114
6 C5 1.8640 4.0100 0.7660 C.ar 1 LGD -0.0478
7 Cl1 1.0560 5.5360 1.0570 Cl 1 LGD -0.0784
8 C6 1.1140 2.8400 0.6220 C.ar 1 LGD -0.0495
9 C7 1.7500 1.6130 0.3620 C.ar 1 LGD -0.3028
10 S1 0.6690 0.1690 0.1560 S.O2 1 LGD 1.2379
11 O2 -0.1380 0.0450 1.3730 O.2 1 LGD -0.5338
12 O3 1.3890 -0.9480 -0.4620 O.2 1 LGD -0.5338
13 N1 -0.4800 0.7170 -1.0150 N.pl3 1 LGD -0.8952
14 C8 -0.2270 0.6040 -2.4580 C.3 1 LGD 0.2446
15 C9 -0.9800 -0.6320 -3.0160 C.3 1 LGD -0.0808
16 C10 -2.5150 -0.4550 -2.9850 C.3 1 LGD -0.0847
17 C11 -2.9460 0.8460 -3.6950 C.3 1 LGD -0.0734
18 C12 -2.2090 2.0900 -3.1440 C.3 1 LGD -0.0838
19 C13 -0.6520 1.9310 -3.1760 C.3 1 LGD 0.1091
20 N2 0.0730 3.1210 -2.6120 N.4 1 LGD -0.6638
21 C14 1.5410 3.0620 -2.7900 C.3 1 LGD 0.0820
22 C15 -0.4380 4.4430 -3.0350 C.3 1 LGD 0.0820
23 C16 5.4160 2.8260 0.3010 C.2 1 LGD 0.6814
24 O4 6.1180 2.8290 1.2980 O.2 1 LGD -0.5347
25 N3 5.9430 2.9170 -0.9890 N.am 1 LGD -0.5140
26 C17 7.4020 2.9980 -1.2020 C.3 1 LGD 0.0963
27 C18 5.0930 2.9420 -2.1970 C.3 1 LGD 0.0963
28 H1 5.2000 -1.1700 0.1950 H 1 LGD 0.0672
29 H2 5.7730 0.3710 -0.4620 H 1 LGD 0.0672
30 H3 5.4240 0.2120 1.2930 H 1 LGD 0.0672
31 H4 3.8330 4.8820 0.7680 H 1 LGD 0.1757
32 H5 0.0320 2.8880 0.6960 H 1 LGD 0.1492
33 H6 -1.3010 1.2120 -0.7000 H 1 LGD 0.4471
34 H7 0.8430 0.4320 -2.6220 H 1 LGD 0.0728
35 H8 -0.6600 -0.8070 -4.0510 H 1 LGD 0.0753
36 H9 -0.7000 -1.5290 -2.4470 H 1 LGD 0.0753
37 H10 -2.9950 -1.3160 -3.4680 H 1 LGD 0.0679
38 H11 -2.8670 -0.4410 -1.9450 H 1 LGD 0.0679
39 H12 -2.7430 0.7540 -4.7700 H 1 LGD 0.0665
40 H13 -4.0300 0.9820 -3.5880 H 1 LGD 0.0665
41 H14 -2.5160 2.9490 -3.7520 H 1 LGD 0.0570
42 H15 -2.5440 2.2900 -2.1180 H 1 LGD 0.0570
43 H16 -0.3710 1.8310 -4.2320 H 1 LGD 0.1056
44 H17 2.0170 3.9320 -2.3200 H 1 LGD 0.1013
45 H18 1.9650 2.1650 -2.3260 H 1 LGD 0.1013
46 H19 1.7980 3.0580 -3.8570 H 1 LGD 0.1013
47 H20 0.1780 5.2460 -2.6090 H 1 LGD 0.1013
48 H21 -0.4200 4.5320 -4.1280 H 1 LGD 0.1013
49 H22 -1.4640 4.5980 -2.6790 H 1 LGD 0.1013
50 H23 7.6430 3.0210 -2.2720 H 1 LGD 0.0437
51 H24 7.7900 3.9080 -0.7290 H 1 LGD 0.0437
52 H25 7.8860 2.1240 -0.7480 H 1 LGD 0.0437
53 H26 4.4810 2.0320 -2.2370 H 1 LGD 0.0437
54 H27 4.4370 3.8210 -2.1660 H 1 LGD 0.0437
55 H28 5.7050 2.9920 -3.1060 H 1 LGD 0.0437
56 H29 0.1782 3.0004 -1.6249 H 1 LGD 0.4428
@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