@COMMENT
LIGANDBOX_ID = HTS2204-04903265-03
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
HTS2204-04903265-03
53 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 3.1941 1.4937 -1.9551 C.3 1 LGD -0.0776
2 C2 1.7184 1.5258 -1.5210 C.3 1 LGD 0.0383
3 S1 0.7384 2.6348 -2.6154 S.3 1 LGD -0.3749
4 C3 -0.9453 2.4995 -1.8605 C.3 1 LGD 0.0302
5 C4 -1.8683 3.6182 -2.3867 C.3 1 LGD -0.0655
6 C5 -3.2923 3.0293 -2.4652 C.3 1 LGD -0.0809
7 C6 -3.1713 1.5149 -2.2004 C.3 1 LGD -0.0987
8 C7 -1.6659 1.1790 -2.2110 C.3 1 LGD 0.1182
9 N1 -1.3836 0.1161 -1.2344 N.am 1 LGD -0.5944
10 C8 -0.7451 -1.0730 -1.5612 C.2 1 LGD 0.6492
11 O1 -0.2936 -1.2363 -2.6819 O.2 1 LGD -0.5702
12 C9 -0.6120 -2.1579 -0.4833 C.3 1 LGD 0.0775
13 C10 -1.9166 -2.9802 -0.4027 C.3 1 LGD 0.1234
14 O2 -1.7222 -4.0619 0.5245 O.3 1 LGD -0.4221
15 C11 -2.8559 -4.9350 0.6448 C.3 1 LGD 0.1233
16 N2 -0.3253 -1.5725 0.8396 N.am 1 LGD -0.5893
17 C12 0.9280 -1.1181 1.2107 C.2 1 LGD 0.7670
18 O3 1.8448 -1.1687 0.4081 O.2 1 LGD -0.5855
19 O4 1.0470 -0.6340 2.4867 O.3 1 LGD -0.4633
20 C13 2.2750 -0.1195 3.0686 C.3 1 LGD 0.2049
21 C14 2.7452 1.1318 2.2755 C.3 1 LGD -0.1079
22 C15 3.3540 -1.2386 3.0926 C.3 1 LGD -0.1079
23 C16 1.9081 0.2845 4.5187 C.3 1 LGD -0.1079
24 H1 3.7619 0.7950 -1.3281 H 1 LGD 0.0437
25 H2 3.2822 1.1650 -2.9985 H 1 LGD 0.0437
26 H3 3.6488 2.4878 -1.8646 H 1 LGD 0.0437
27 H4 1.3119 0.5130 -1.5832 H 1 LGD 0.0632
28 H5 1.6378 1.8749 -0.4845 H 1 LGD 0.0632
29 H6 -0.8669 2.5955 -0.7697 H 1 LGD 0.0627
30 H7 -1.8330 4.4994 -1.7335 H 1 LGD 0.0569
31 H8 -1.5521 3.9313 -3.3905 H 1 LGD 0.0569
32 H9 -3.9467 3.4967 -1.7181 H 1 LGD 0.0456
33 H10 -3.7270 3.2144 -3.4561 H 1 LGD 0.0456
34 H11 -3.6111 1.2842 -1.2209 H 1 LGD 0.0458
35 H12 -3.7104 0.9301 -2.9566 H 1 LGD 0.0458
36 H13 -1.3846 0.8829 -3.2299 H 1 LGD 0.1084
37 H14 -1.6981 0.2398 -0.2837 H 1 LGD 0.3103
38 H15 0.2090 -2.8240 -0.7792 H 1 LGD 0.1183
39 H16 -2.7446 -2.3393 -0.0723 H 1 LGD 0.0427
40 H17 -2.1573 -3.3782 -1.3971 H 1 LGD 0.0427
41 H18 -3.0900 -5.3912 -0.3256 H 1 LGD 0.0352
42 H19 -2.6367 -5.7343 1.3634 H 1 LGD 0.0352
43 H20 -3.7323 -4.3763 0.9970 H 1 LGD 0.0352
44 H21 -1.0590 -1.5519 1.5321 H 1 LGD 0.3238
45 H22 1.9108 1.8247 2.1084 H 1 LGD 0.0495
46 H23 3.5244 1.6703 2.8300 H 1 LGD 0.0495
47 H24 3.1681 0.8612 1.3009 H 1 LGD 0.0495
48 H25 3.7611 -1.4357 2.0937 H 1 LGD 0.0495
49 H26 4.1957 -0.9502 3.7352 H 1 LGD 0.0495
50 H27 2.9368 -2.1751 3.4842 H 1 LGD 0.0495
51 H28 1.1230 1.0514 4.5247 H 1 LGD 0.0495
52 H29 1.5409 -0.5815 5.0845 H 1 LGD 0.0495
53 H30 2.7803 0.6888 5.0483 H 1 LGD 0.0495
@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