@COMMENT
LIGANDBOX_ID = HTS2204-04903265-02
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
HTS2204-04903265-02
53 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 2.0908 3.7054 6.1004 C.3 1 LGD -0.0808
2 C2 1.7476 3.3576 4.6404 C.3 1 LGD 0.0309
3 S1 0.7571 1.8046 4.5576 S.3 1 LGD -0.3610
4 C3 0.6455 1.5751 2.7269 C.3 1 LGD 0.0212
5 C4 -0.3401 2.5846 2.0991 C.3 1 LGD -0.0791
6 C5 -1.7208 1.8928 2.0801 C.3 1 LGD -0.0791
7 C6 -1.4819 0.4024 2.4127 C.3 1 LGD -0.0948
8 C7 0.0469 0.1907 2.4087 C.3 1 LGD 0.1418
9 N1 0.4911 -0.2118 1.0673 N.am 1 LGD -0.5996
10 C8 0.6727 -1.5366 0.6982 C.2 1 LGD 0.6503
11 O1 0.3403 -2.4321 1.4558 O.2 1 LGD -0.5631
12 C9 1.3024 -1.8281 -0.6706 C.3 1 LGD 0.0796
13 C10 2.7412 -1.2639 -0.7271 C.3 1 LGD 0.1221
14 O2 3.3277 -1.6085 -1.9937 O.3 1 LGD -0.4201
15 C11 4.6683 -1.1206 -2.1612 C.3 1 LGD 0.1228
16 N2 0.4946 -1.2341 -1.7499 N.am 1 LGD -0.5863
17 C12 -0.7119 -1.7699 -2.1653 C.2 1 LGD 0.7664
18 O3 -1.1372 -2.7755 -1.6217 O.2 1 LGD -0.5773
19 O4 -1.3549 -1.1144 -3.1820 O.3 1 LGD -0.4637
20 C13 -2.6205 -1.5296 -3.7632 C.3 1 LGD 0.2054
21 C14 -3.7296 -1.5153 -2.6733 C.3 1 LGD -0.1074
22 C15 -2.4588 -2.9300 -4.4187 C.3 1 LGD -0.1074
23 C16 -2.9421 -0.4753 -4.8517 C.3 1 LGD -0.1074
24 H1 2.6443 4.6515 6.1491 H 1 LGD 0.0454
25 H2 1.1774 3.8111 6.6990 H 1 LGD 0.0454
26 H3 2.7113 2.9205 6.5505 H 1 LGD 0.0454
27 H4 1.1712 4.1776 4.1957 H 1 LGD 0.0538
28 H5 2.6718 3.2259 4.0640 H 1 LGD 0.0538
29 H6 1.6518 1.6807 2.3011 H 1 LGD 0.0673
30 H7 -0.3736 3.5343 2.6464 H 1 LGD 0.0447
31 H8 -0.0283 2.8047 1.0699 H 1 LGD 0.0447
32 H9 -2.3877 2.3458 2.8251 H 1 LGD 0.0463
33 H10 -2.1905 2.0022 1.0942 H 1 LGD 0.0463
34 H11 -1.8769 0.1843 3.4134 H 1 LGD 0.0629
35 H12 -1.9922 -0.2601 1.7012 H 1 LGD 0.0629
36 H13 0.3516 -0.5540 3.1558 H 1 LGD 0.0993
37 H14 0.7116 0.5072 0.3949 H 1 LGD 0.3067
38 H15 1.3452 -2.9179 -0.7966 H 1 LGD 0.1164
39 H16 2.7197 -0.1729 -0.6066 H 1 LGD 0.0386
40 H17 3.3345 -1.6936 0.0905 H 1 LGD 0.0386
41 H18 5.3254 -1.5370 -1.3870 H 1 LGD 0.0347
42 H19 5.0537 -1.4166 -3.1446 H 1 LGD 0.0347
43 H20 4.6870 -0.0254 -2.0925 H 1 LGD 0.0347
44 H21 0.8481 -0.4246 -2.2374 H 1 LGD 0.3230
45 H22 -3.6874 -0.5898 -2.0851 H 1 LGD 0.0490
46 H23 -4.7241 -1.5778 -3.1330 H 1 LGD 0.0490
47 H24 -3.6373 -2.3637 -1.9848 H 1 LGD 0.0490
48 H25 -2.3741 -3.7254 -3.6687 H 1 LGD 0.0490
49 H26 -3.3275 -3.1654 -5.0468 H 1 LGD 0.0490
50 H27 -1.5649 -2.9623 -5.0546 H 1 LGD 0.0490
51 H28 -3.0298 0.5264 -4.4116 H 1 LGD 0.0490
52 H29 -2.1511 -0.4442 -5.6120 H 1 LGD 0.0490
53 H30 -3.8884 -0.7068 -5.3572 H 1 LGD 0.0490
@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