@COMMENT
LIGANDBOX_ID = HTS2204-01862827-01
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
HTS2204-01862827-01
51 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -1.9720 -0.8030 -0.5820 C.2 1 LGD -0.2689
2 C2 -0.7300 -1.5370 -0.0440 C.3 1 LGD 0.2254
3 C3 -1.7150 0.6580 -0.9040 C.2 1 LGD 0.6985
4 C4 -3.1800 -1.4360 -0.7000 C.2 1 LGD 0.0874
5 C5 -2.1600 -3.5470 -0.1040 C.2 1 LGD 0.5844
6 N1 -3.2720 -2.7810 -0.3840 N.am 1 LGD -0.4253
7 N2 -0.9040 -2.9880 -0.0330 N.am 1 LGD -0.5086
8 C6 -0.3930 -1.0800 1.3740 C.ar 1 LGD -0.1228
9 C7 0.2000 -0.1790 3.9970 C.ar 1 LGD 0.1570
10 C8 -0.9650 -0.9280 3.7340 C.ar 1 LGD 0.0225
11 N3 -2.7330 1.4940 -1.3540 N.am 1 LGD -0.4960
12 C9 1.0840 0.1260 2.9200 C.ar 1 LGD 0.0874
13 C10 -1.2620 -1.3690 2.4380 C.ar 1 LGD -0.1056
14 C11 0.7740 -0.3380 1.6210 C.ar 1 LGD -0.1478
15 S1 -2.3350 -5.1940 0.1200 S.2 1 LGD -0.5998
16 O1 -0.5900 1.1230 -0.8130 O.2 1 LGD -0.5758
17 C12 -2.7110 2.8870 -1.3730 C.ar 1 LGD 0.0949
18 C13 -3.5940 3.5380 -2.2530 C.ar 1 LGD -0.1827
19 Cl1 -2.0830 -1.3200 5.0310 Cl 1 LGD -0.0897
20 O2 0.4030 0.2220 5.3140 O.3 1 LGD -0.3484
21 C14 -3.6430 4.9410 -2.3090 C.ar 1 LGD 0.0572
22 O3 2.2300 0.8750 3.1340 O.3 1 LGD -0.3669
23 C15 -4.4830 -0.8060 -1.1700 C.3 1 LGD -0.0792
24 Cl2 -4.7370 5.7320 -3.4240 Cl 1 LGD -0.1124
25 C16 -1.9550 5.0730 -0.5720 C.ar 1 LGD -0.0956
26 C17 -1.9030 3.6700 -0.5140 C.ar 1 LGD -0.1440
27 C18 -2.8200 5.7100 -1.4730 C.ar 1 LGD -0.1481
28 C19 3.1390 1.2760 2.0930 C.3 1 LGD 0.1550
29 C20 1.5080 1.0020 5.8040 C.3 1 LGD 0.1538
30 C21 4.2550 2.1180 2.7380 C.3 1 LGD -0.0956
31 H1 0.1180 -1.3160 -0.7060 H 1 LGD 0.0871
32 H2 -4.1690 -3.2390 -0.4510 H 1 LGD 0.3705
33 H3 -0.1060 -3.5850 0.1280 H 1 LGD 0.3751
34 H4 -3.5510 1.0480 -1.7380 H 1 LGD 0.3184
35 H5 -2.1710 -1.9360 2.2590 H 1 LGD 0.1488
36 H6 1.4290 -0.1180 0.7840 H 1 LGD 0.1490
37 H7 -4.2390 2.9540 -2.9040 H 1 LGD 0.1388
38 H8 -4.7770 0.0320 -0.5260 H 1 LGD 0.0669
39 H9 -4.4020 -0.4510 -2.2050 H 1 LGD 0.0669
40 H10 -5.3060 -1.5310 -1.1450 H 1 LGD 0.0669
41 H11 -1.3300 5.6650 0.0900 H 1 LGD 0.1430
42 H12 -1.2510 3.2090 0.2210 H 1 LGD 0.1568
43 H13 -2.8610 6.7950 -1.5130 H 1 LGD 0.1468
44 H14 3.5760 0.3940 1.6080 H 1 LGD 0.0389
45 H15 2.6140 1.8780 1.3390 H 1 LGD 0.0389
46 H16 2.4560 0.4790 5.6240 H 1 LGD 0.0442
47 H17 1.5330 1.9820 5.3120 H 1 LGD 0.0442
48 H18 1.4000 1.1590 6.8840 H 1 LGD 0.0442
49 H19 4.7940 1.5320 3.4940 H 1 LGD 0.0481
50 H20 4.9770 2.4440 1.9790 H 1 LGD 0.0481
51 H21 3.8390 3.0100 3.2210 H 1 LGD 0.0481
@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