@COMMENT
LIGANDBOX_ID = HTS1710-04339674-01
SOURCE = Namiki1710
SOURCE_ID = NS-019727080-0000
MOLECULAR_FORMULA = C19H24N2O4S
MOLECULAR_WEIGHT = 376.476
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 1
TPSA = 79.6200
HOMO = -8.6322
LUMO = -0.5021
LOGP = 2.482
LOGS = -4.815
@MOLECULE
HTS1710-04339674-01
50 52 0 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -2.4152 -0.0682 -0.0063 S.O2 1 LGD 1.4472
2 N1 -1.8932 0.5668 -1.4773 N.pl3 1 LGD -0.8076
3 C1 2.1168 -0.6082 1.5867 C.ar 1 LGD 0.3392
4 O1 2.0008 -0.6792 0.2257 O.co2 1 LGD -0.3500
5 C2 -0.0102 0.8718 -3.1323 C.3 1 LGD -0.1452
6 C3 0.6368 2.1478 -2.5283 C.2 1 LGD 0.6597
7 C4 -0.6422 -0.0132 -2.0253 C.3 1 LGD 0.2299
8 C5 2.7478 0.5038 2.0897 C.ar 1 LGD -0.2688
9 C6 2.5878 0.5098 -0.1163 C.ar 1 LGD 0.1842
10 N2 1.8128 2.1158 -1.7833 N.am 1 LGD -0.5695
11 C7 3.0678 1.2568 0.9317 C.ar 1 LGD -0.2243
12 O2 -3.7192 0.5038 0.2877 O.2 1 LGD -0.6558
13 O3 -2.2562 -1.5122 -0.0493 O.2 1 LGD -0.6558
14 C8 1.5008 -1.6322 2.4517 C.ar 1 LGD -0.1520
15 O4 0.1568 3.2548 -2.7013 O.2 1 LGD -0.6207
16 C9 2.6518 0.9278 -1.5613 C.3 1 LGD 0.0717
17 C10 -1.2582 0.6718 1.1777 C.3 1 LGD -0.3289
18 C11 -2.9212 0.7608 -2.5253 C.3 1 LGD 0.2213
19 C12 -1.0582 1.1728 -4.2423 C.3 1 LGD -0.0588
20 C13 -2.4112 1.6638 -3.6713 C.3 1 LGD -0.1041
21 C14 0.7658 -2.6822 1.8587 C.ar 1 LGD -0.1001
22 C15 1.5978 -1.5882 3.8607 C.ar 1 LGD -0.1001
23 C16 -1.5322 0.1998 2.6187 C.3 1 LGD -0.0704
24 C17 0.9748 -2.5692 4.6507 C.ar 1 LGD -0.1357
25 C18 0.1408 -3.6582 2.6507 C.ar 1 LGD -0.1357
26 C19 0.2448 -3.6032 4.0467 C.ar 1 LGD -0.1184
27 H1 0.7918 0.2978 -3.6123 H 1 LGD 0.0695
28 H2 -0.8552 -1.0062 -2.4413 H 1 LGD 0.0686
29 H3 0.0858 -0.1512 -1.2233 H 1 LGD 0.0686
30 H4 2.9388 0.7848 3.1177 H 1 LGD 0.1639
31 H5 2.1458 2.9938 -1.4123 H 1 LGD 0.3243
32 H6 3.5588 2.2228 0.8907 H 1 LGD 0.1612
33 H7 3.6898 1.1768 -1.8133 H 1 LGD 0.0653
34 H8 2.3518 0.0888 -2.1973 H 1 LGD 0.0653
35 H9 -0.2452 0.3898 0.8787 H 1 LGD 0.1222
36 H10 -1.3572 1.7628 1.1087 H 1 LGD 0.1222
37 H11 -3.2202 -0.2132 -2.9323 H 1 LGD 0.0553
38 H12 -3.8152 1.2328 -2.0983 H 1 LGD 0.0553
39 H13 -0.6612 1.9068 -4.9543 H 1 LGD 0.0509
40 H14 -1.2372 0.2518 -4.8133 H 1 LGD 0.0509
41 H15 -3.1592 1.6938 -4.4733 H 1 LGD 0.0655
42 H16 -2.3102 2.6908 -3.3013 H 1 LGD 0.0655
43 H17 0.6628 -2.7412 0.7797 H 1 LGD 0.1570
44 H18 2.1518 -0.8022 4.3617 H 1 LGD 0.1570
45 H19 -2.5352 0.5018 2.9427 H 1 LGD 0.0514
46 H20 -1.4612 -0.8922 2.6917 H 1 LGD 0.0514
47 H21 -0.8012 0.6368 3.3097 H 1 LGD 0.0514
48 H22 1.0568 -2.5252 5.7327 H 1 LGD 0.1373
49 H23 -0.4262 -4.4552 2.1797 H 1 LGD 0.1373
50 H24 -0.2382 -4.3582 4.6597 H 1 LGD 0.1314
@BOND
1 1 2 1
2 3 4 1
3 4 9 1
4 5 7 1
5 5 6 1
6 2 7 1
7 8 11 1
8 9 16 1
9 6 10 am
10 9 11 2
11 1 12 2
12 1 13 2
13 3 14 1
14 6 15 2
15 10 16 1
16 1 17 1
17 2 18 1
18 5 19 1
19 18 20 1
20 14 21 ar
21 14 22 ar
22 17 23 1
23 22 24 ar
24 21 25 ar
25 24 26 ar
26 19 20 1
27 3 8 2
28 25 26 ar
29 5 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 10 31 1
34 11 32 1
35 16 33 1
36 16 34 1
37 17 35 1
38 17 36 1
39 18 37 1
40 18 38 1
41 19 39 1
42 19 40 1
43 20 41 1
44 20 42 1
45 21 43 1
46 22 44 1
47 23 45 1
48 23 46 1
49 23 47 1
50 24 48 1
51 25 49 1
52 26 50 1