@COMMENT
LIGANDBOX_ID = HTS2204-06962117-02
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
HTS2204-06962117-02
56 57 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 1.7898 0.4959 3.7378 C.3 1 LGD 0.1386
2 O1 1.5381 0.2296 2.3470 O.3 1 LGD -0.3665
3 C2 1.7183 -0.9768 1.6883 C.ar 1 LGD 0.2793
4 C3 1.7216 -2.2391 2.3497 C.ar 1 LGD -0.2079
5 C4 1.9565 -3.4128 1.6118 C.ar 1 LGD 0.0028
6 C5 2.1770 -3.3549 0.2320 C.ar 1 LGD -0.0244
7 Cl1 2.4661 -4.8272 -0.6707 Cl 1 LGD -0.0703
8 C6 2.1594 -2.1226 -0.4285 C.ar 1 LGD -0.0024
9 C7 1.9190 -0.9346 0.2859 C.ar 1 LGD -0.2782
10 S1 1.9293 0.6113 -0.6564 S.O2 1 LGD 1.2429
11 O2 3.2306 0.7185 -1.3197 O.2 1 LGD -0.5841
12 O3 1.2967 1.7069 0.0856 O.2 1 LGD -0.5841
13 N1 0.8788 0.2602 -1.9794 N.pl3 1 LGD -0.8966
14 C8 -0.5575 0.5355 -1.9030 C.3 1 LGD 0.2368
15 C9 -1.3013 -0.7201 -2.4183 C.3 1 LGD -0.0845
16 C10 -2.8321 -0.5296 -2.3883 C.3 1 LGD -0.0855
17 C11 -3.2542 0.7361 -3.1639 C.3 1 LGD -0.0746
18 C12 -2.5081 1.9957 -2.6656 C.3 1 LGD -0.0895
19 C13 -0.9533 1.8261 -2.7008 C.3 1 LGD 0.1095
20 N2 -0.2267 3.0147 -2.1504 N.4 1 LGD -0.6711
21 C14 1.0517 3.2200 -2.8667 C.3 1 LGD 0.0911
22 C15 -0.9402 4.3074 -2.2626 C.3 1 LGD 0.0911
23 C16 1.4592 -2.4161 3.8152 C.2 1 LGD 0.6833
24 O4 2.3788 -2.5723 4.6005 O.2 1 LGD -0.5524
25 N3 0.1220 -2.4106 4.2124 N.am 1 LGD -0.5118
26 C17 -0.2422 -2.5619 5.6345 C.3 1 LGD 0.0949
27 C18 -0.9909 -2.2575 3.2527 C.3 1 LGD 0.0949
28 H1 1.7916 1.5794 3.9081 H 1 LGD 0.0629
29 H2 1.0051 0.0617 4.3671 H 1 LGD 0.0629
30 H3 2.7679 0.0972 4.0344 H 1 LGD 0.0629
31 H4 1.9616 -4.3764 2.1148 H 1 LGD 0.1742
32 H5 2.3349 -2.0911 -1.5003 H 1 LGD 0.1532
33 H6 1.2588 -0.2145 -2.7842 H 1 LGD 0.4621
34 H7 -0.8415 0.6817 -0.8527 H 1 LGD 0.0810
35 H8 -0.9844 -0.9427 -3.4459 H 1 LGD 0.0673
36 H9 -1.0311 -1.5893 -1.8043 H 1 LGD 0.0673
37 H10 -3.3244 -1.4106 -2.8197 H 1 LGD 0.0644
38 H11 -3.1711 -0.4514 -1.3469 H 1 LGD 0.0644
39 H12 -3.0507 0.5928 -4.2333 H 1 LGD 0.0672
40 H13 -4.3370 0.8851 -3.0638 H 1 LGD 0.0672
41 H14 -2.8152 2.8372 -3.2992 H 1 LGD 0.0609
42 H15 -2.8320 2.2231 -1.6413 H 1 LGD 0.0609
43 H16 -0.6575 1.6992 -3.7437 H 1 LGD 0.1032
44 H17 1.5728 4.0793 -2.4404 H 1 LGD 0.0981
45 H18 1.6882 2.3409 -2.7702 H 1 LGD 0.0981
46 H19 0.8545 3.4056 -3.9238 H 1 LGD 0.0981
47 H20 -0.3155 5.1074 -1.8609 H 1 LGD 0.0981
48 H21 -1.1588 4.5139 -3.3122 H 1 LGD 0.0981
49 H22 -1.8737 4.2679 -1.6990 H 1 LGD 0.0981
50 H23 -1.3283 -2.4914 5.7715 H 1 LGD 0.0453
51 H24 0.1012 -3.5386 5.9979 H 1 LGD 0.0453
52 H25 0.2410 -1.7704 6.2212 H 1 LGD 0.0453
53 H26 -0.9378 -1.2676 2.7825 H 1 LGD 0.0453
54 H27 -0.9182 -3.0310 2.4778 H 1 LGD 0.0453
55 H28 -1.9590 -2.3577 3.7587 H 1 LGD 0.0453
56 H29 -0.0266 2.8399 -1.1720 H 1 LGD 0.4763
@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