@COMMENT
LIGANDBOX_ID = HTS2204-04903265-01
SOURCE = Namiki2204
SOURCE_ID = NS-020287396-0000
MOLECULAR_FORMULA = C16H30N2O4S
MOLECULAR_WEIGHT = 346.491
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 3
TPSA = 76.6600
HOMO = -8.8647
LUMO = 0.4128
mLOGS = -2.137
mLOGD = 1.457
mLOGPA = -4.453
@MOLECULE
HTS2204-04903265-01
53 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 5.5610 4.1570 0.4330 C.3 1 LGD -0.0809
2 C2 4.0790 4.2760 0.8360 C.3 1 LGD 0.0321
3 S1 3.2980 5.7230 0.0030 S.3 1 LGD -0.3862
4 C3 1.5590 5.5750 0.6260 C.3 1 LGD 0.0243
5 C4 0.6470 6.6860 0.0680 C.3 1 LGD -0.0676
6 C5 -0.7780 6.0890 0.0100 C.3 1 LGD -0.0838
7 C6 -0.6470 4.5770 0.3020 C.3 1 LGD -0.0937
8 C7 0.8590 4.2500 0.2520 C.3 1 LGD 0.1231
9 N1 1.2310 3.8580 -1.1150 N.am 1 LGD -0.5890
10 C8 1.5000 2.5460 -1.4740 C.2 1 LGD 0.6501
11 O1 1.2240 1.6360 -0.7100 O.2 1 LGD -0.5770
12 C9 2.1550 2.2810 -2.8350 C.3 1 LGD 0.0813
13 C10 3.5850 2.8700 -2.8580 C.3 1 LGD 0.1179
14 O2 4.2010 2.5440 -4.1170 O.3 1 LGD -0.4233
15 C11 5.5400 3.0430 -4.2600 C.3 1 LGD 0.1238
16 N2 1.3550 2.8750 -3.9180 N.am 1 LGD -0.5849
17 C12 0.1470 2.3440 -4.3310 C.2 1 LGD 0.7655
18 O3 -0.2780 1.3350 -3.7920 O.2 1 LGD -0.5803
19 O4 -0.4990 3.0080 -5.3410 O.3 1 LGD -0.4629
20 C13 -1.7660 2.5960 -5.9210 C.3 1 LGD 0.2050
21 C14 -2.8720 2.6020 -4.8280 C.3 1 LGD -0.1073
22 C15 -1.6030 1.2000 -6.5860 C.3 1 LGD -0.1073
23 C16 -2.0920 3.6580 -7.0010 C.3 1 LGD -0.1073
24 H1 6.0240 3.2930 0.9250 H 1 LGD 0.0437
25 H2 5.6590 4.0270 -0.6520 H 1 LGD 0.0437
26 H3 6.1160 5.0570 0.7250 H 1 LGD 0.0437
27 H4 3.5480 3.3610 0.5470 H 1 LGD 0.0623
28 H5 3.9970 4.4010 1.9230 H 1 LGD 0.0623
29 H6 1.5730 5.6580 1.7200 H 1 LGD 0.0741
30 H7 0.6850 7.5840 0.6970 H 1 LGD 0.0537
31 H8 0.9670 6.9660 -0.9440 H 1 LGD 0.0537
32 H9 -1.4300 6.5670 0.7530 H 1 LGD 0.0466
33 H10 -1.2190 6.2540 -0.9820 H 1 LGD 0.0466
34 H11 -1.0310 4.3650 1.3090 H 1 LGD 0.0597
35 H12 -1.2250 3.9720 -0.4100 H 1 LGD 0.0597
36 H13 1.1160 3.4620 0.9700 H 1 LGD 0.0860
37 H14 1.4040 4.5870 -1.7920 H 1 LGD 0.3210
38 H15 2.2190 1.1950 -2.9750 H 1 LGD 0.1129
39 H16 3.5430 3.9600 -2.7270 H 1 LGD 0.0453
40 H17 4.1670 2.4420 -2.0320 H 1 LGD 0.0453
41 H18 6.1900 2.6250 -3.4800 H 1 LGD 0.0343
42 H19 5.9420 2.7580 -5.2400 H 1 LGD 0.0343
43 H20 5.5500 4.1380 -4.1830 H 1 LGD 0.0343
44 H21 1.7170 3.6790 -4.4090 H 1 LGD 0.3260
45 H22 -2.8340 3.5290 -4.2400 H 1 LGD 0.0488
46 H23 -3.8680 2.5330 -5.2850 H 1 LGD 0.0488
47 H24 -2.7720 1.7550 -4.1400 H 1 LGD 0.0488
48 H25 -1.5140 0.4000 -5.8410 H 1 LGD 0.0488
49 H26 -2.4730 0.9660 -7.2130 H 1 LGD 0.0488
50 H27 -0.7110 1.1750 -7.2250 H 1 LGD 0.0488
51 H28 -2.1800 4.6560 -6.5530 H 1 LGD 0.0488
52 H29 -1.3020 3.6960 -7.7630 H 1 LGD 0.0488
53 H30 -3.0390 3.4290 -7.5060 H 1 LGD 0.0488
@BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 4 8 1
9 8 9 1
10 9 10 am
11 10 11 2
12 10 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 12 16 1
17 16 17 am
18 17 18 2
19 17 19 1
20 19 20 1
21 20 21 1
22 20 22 1
23 20 23 1
24 1 24 1
25 1 25 1
26 1 26 1
27 2 27 1
28 2 28 1
29 4 29 1
30 5 30 1
31 5 31 1
32 6 32 1
33 6 33 1
34 7 34 1
35 7 35 1
36 8 36 1
37 9 37 1
38 12 38 1
39 13 39 1
40 13 40 1
41 15 41 1
42 15 42 1
43 15 43 1
44 16 44 1
45 21 45 1
46 21 46 1
47 21 47 1
48 22 48 1
49 22 49 1
50 22 50 1
51 23 51 1
52 23 52 1
53 23 53 1