@COMMENT
LIGANDBOX_ID = HTS2204-01862827-02
SOURCE = Namiki2204
SOURCE_ID = NS-013120776-0000
MOLECULAR_FORMULA = C21H21N3O3SCl2
MOLECULAR_WEIGHT = 466.388
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 3
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 1
TPSA = 71.6200
HOMO = -8.7865
LUMO = -0.9719
mLOGS = -5.442
mLOGD = 3.084
mLOGPA = -5.124
@MOLECULE
HTS2204-01862827-02
51 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -1.4102 -0.5797 -1.7174 C.2 1 LGD -0.2711
2 C2 -1.1788 0.9458 -1.6575 C.3 1 LGD 0.2297
3 C3 -0.2786 -1.3911 -1.1106 C.2 1 LGD 0.6956
4 C4 -2.5254 -1.1165 -2.3049 C.2 1 LGD 0.0841
5 C5 -3.3741 1.0967 -2.7884 C.2 1 LGD 0.5856
6 N1 -3.4844 -0.2733 -2.8385 N.am 1 LGD -0.4251
7 N2 -2.2892 1.7134 -2.2140 N.am 1 LGD -0.5099
8 C6 -0.9282 1.4651 -0.2418 C.ar 1 LGD -0.1131
9 C7 -0.3965 2.3731 2.3905 C.ar 1 LGD 0.1609
10 C8 -1.5514 1.6155 2.1041 C.ar 1 LGD 0.0232
11 N3 -0.4206 -2.7595 -0.8964 N.am 1 LGD -0.4908
12 C9 0.5028 2.6897 1.3325 C.ar 1 LGD 0.0904
13 C10 -1.8155 1.1652 0.8025 C.ar 1 LGD -0.1014
14 C11 0.2191 2.2300 0.0264 C.ar 1 LGD -0.1484
15 S1 -4.5906 2.0335 -3.4384 S.2 1 LGD -0.6048
16 O1 0.7530 -0.8459 -0.7585 O.2 1 LGD -0.5676
17 C12 0.5506 -3.6699 -0.4779 C.ar 1 LGD 0.0969
18 C13 0.0845 -4.9060 0.0090 C.ar 1 LGD -0.1864
19 Cl1 -2.6825 1.2056 3.3834 Cl 1 LGD -0.0905
20 O2 -0.2132 2.7607 3.7133 O.3 1 LGD -0.3491
21 C14 0.9843 -5.8921 0.4441 C.ar 1 LGD 0.0588
22 O3 1.6450 3.4335 1.5735 O.3 1 LGD -0.3642
23 C15 -2.8263 -2.5982 -2.4799 C.3 1 LGD -0.0788
24 Cl2 0.3795 -7.4186 1.0535 Cl 1 LGD -0.1127
25 C16 2.8452 -4.4429 -0.1149 C.ar 1 LGD -0.0958
26 C17 1.9481 -3.4561 -0.5562 C.ar 1 LGD -0.1452
27 C18 2.3656 -5.6596 0.3901 C.ar 1 LGD -0.1496
28 C19 2.6058 3.7785 0.5588 C.3 1 LGD 0.1553
29 C20 0.9162 3.4753 4.2462 C.3 1 LGD 0.1546
30 C21 3.7342 4.5882 1.2225 C.3 1 LGD -0.0954
31 H1 -0.2952 1.1633 -2.2706 H 1 LGD 0.0733
32 H2 -4.2985 -0.6699 -3.2835 H 1 LGD 0.3710
33 H3 -2.2664 2.7215 -2.1758 H 1 LGD 0.3757
34 H4 -1.3537 -3.1247 -0.9972 H 1 LGD 0.3155
35 H5 -2.7069 0.5757 0.6053 H 1 LGD 0.1487
36 H6 0.8920 2.4484 -0.7962 H 1 LGD 0.1407
37 H7 -0.9833 -5.1012 0.0575 H 1 LGD 0.1379
38 H8 -1.9946 -3.1211 -2.9684 H 1 LGD 0.0669
39 H9 -3.0374 -3.0789 -1.5167 H 1 LGD 0.0669
40 H10 -3.7092 -2.7528 -3.1136 H 1 LGD 0.0669
41 H11 3.9154 -4.2657 -0.1737 H 1 LGD 0.1429
42 H12 2.3649 -2.5481 -0.9760 H 1 LGD 0.1599
43 H13 3.0624 -6.4215 0.7275 H 1 LGD 0.1467
44 H14 3.0233 2.8698 0.1066 H 1 LGD 0.0367
45 H15 2.1303 4.3829 -0.2241 H 1 LGD 0.0367
46 H16 1.8423 2.9134 4.0715 H 1 LGD 0.0443
47 H17 0.9957 4.4673 3.7844 H 1 LGD 0.0443
48 H18 0.7927 3.6086 5.3279 H 1 LGD 0.0443
49 H19 4.2314 3.9951 2.0004 H 1 LGD 0.0485
50 H20 4.4867 4.8760 0.4779 H 1 LGD 0.0485
51 H21 3.3381 5.5030 1.6809 H 1 LGD 0.0485
@BOND
1 1 2 1
2 1 3 1
3 1 4 2
4 2 7 1
5 2 8 1
6 3 11 am
7 3 16 2
8 4 6 1
9 4 23 1
10 5 6 am
11 5 7 am
12 5 15 2
13 8 13 ar
14 8 14 ar
15 9 10 ar
16 9 12 ar
17 9 20 1
18 10 13 ar
19 10 19 1
20 11 17 1
21 12 14 ar
22 12 22 1
23 17 18 ar
24 17 26 ar
25 18 21 ar
26 20 29 1
27 21 24 1
28 21 27 ar
29 22 28 1
30 25 26 ar
31 25 27 ar
32 28 30 1
33 2 31 1
34 6 32 1
35 7 33 1
36 11 34 1
37 13 35 1
38 14 36 1
39 18 37 1
40 23 38 1
41 23 39 1
42 23 40 1
43 25 41 1
44 26 42 1
45 27 43 1
46 28 44 1
47 28 45 1
48 29 46 1
49 29 47 1
50 29 48 1
51 30 49 1
52 30 50 1
53 30 51 1