@COMMENT
LIGANDBOX_ID = HTS2204-05731711-01
SOURCE = Namiki2204
SOURCE_ID = NS-023407696-0000
MOLECULAR_FORMULA = C17H23N3O4
MOLECULAR_WEIGHT = 333.388
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 1
TPSA = 71.1100
HOMO = -10.9086
LUMO = -4.6819
mLOGS = -2.165
mLOGD = 1.784
mLOGPA = -4.289
@MOLECULE
HTS2204-05731711-01
48 50 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 3.8900 4.3490 0.8220 C.3 1 LGD -0.0919
2 C2 3.5540 3.0020 1.5080 C.3 1 LGD -0.0849
3 C3 2.5950 2.0980 0.6840 C.3 1 LGD 0.3384
4 C4 2.2560 0.7650 1.3860 C.3 1 LGD -0.1078
5 O1 1.3520 2.8130 0.4110 O.3 1 LGD -0.3060
6 C5 1.2500 2.8940 -0.9440 C.ar 1 LGD 0.0593
7 C6 0.2330 3.5020 -1.6820 C.ar 1 LGD -0.0874
8 C7 0.3370 3.4760 -3.0900 C.ar 1 LGD -0.1346
9 C8 1.4410 2.8380 -3.7300 C.ar 1 LGD 0.0234
10 N1 1.6140 2.7880 -5.1130 N.am 1 LGD -0.4621
11 C9 0.6190 2.8870 -6.0810 C.2 1 LGD 0.6267
12 O2 -0.5630 2.8840 -5.7870 O.2 1 LGD -0.4982
13 C10 1.0620 2.9550 -7.5460 C.3 1 LGD 0.0228
14 N2 1.6320 4.2720 -7.9110 N.4 1 LGD -0.6462
15 C11 2.2300 4.2740 -9.2560 C.3 1 LGD 0.0676
16 C12 3.0070 5.5810 -9.5150 C.3 1 LGD 0.0890
17 N3 2.3090 6.7930 -9.0370 N.am 1 LGD -0.5194
18 C13 2.8820 8.0740 -9.4910 C.3 1 LGD 0.0934
19 C14 1.2510 6.7660 -8.1250 C.2 1 LGD 0.6940
20 O3 0.7840 7.7850 -7.6440 O.2 1 LGD -0.5243
21 C15 0.6690 5.3880 -7.7610 C.3 1 LGD 0.0305
22 C16 2.4600 2.2610 -2.9380 C.ar 1 LGD -0.1565
23 C17 2.3230 2.3020 -1.5480 C.ar 1 LGD 0.0849
24 O4 3.1850 1.8050 -0.6190 O.3 1 LGD -0.3125
25 H1 4.3750 4.1870 -0.1490 H 1 LGD 0.0418
26 H2 2.9840 4.9460 0.6610 H 1 LGD 0.0418
27 H3 4.5750 4.9360 1.4470 H 1 LGD 0.0418
28 H4 4.4860 2.4570 1.6990 H 1 LGD 0.0677
29 H5 3.1040 3.2040 2.4880 H 1 LGD 0.0677
30 H6 1.7540 0.9470 2.3450 H 1 LGD 0.0635
31 H7 1.5920 0.1550 0.7610 H 1 LGD 0.0635
32 H8 3.1680 0.1870 1.5830 H 1 LGD 0.0635
33 H9 -0.6020 3.9870 -1.1870 H 1 LGD 0.1691
34 H10 -0.4310 3.9820 -3.6630 H 1 LGD 0.1529
35 H11 2.5430 2.5810 -5.4470 H 1 LGD 0.3124
36 H12 1.8130 2.1690 -7.6980 H 1 LGD 0.1254
37 H13 0.1970 2.7250 -8.1820 H 1 LGD 0.1254
38 H14 2.9170 3.4260 -9.3700 H 1 LGD 0.1133
39 H15 1.4400 4.1710 -10.0110 H 1 LGD 0.1133
40 H16 3.9730 5.5210 -8.9980 H 1 LGD 0.0848
41 H17 3.2060 5.6720 -10.5910 H 1 LGD 0.0848
42 H18 3.2800 8.6230 -8.6290 H 1 LGD 0.0661
43 H19 3.6920 7.9010 -10.2110 H 1 LGD 0.0661
44 H20 2.0990 8.6760 -9.9710 H 1 LGD 0.0661
45 H21 0.3140 5.4460 -6.7240 H 1 LGD 0.1395
46 H22 -0.1990 5.2190 -8.4110 H 1 LGD 0.1395
47 H23 3.3250 1.7850 -3.3910 H 1 LGD 0.1473
48 H24 2.4893 4.4048 -7.4136 H 1 LGD 0.4445
@BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 3 5 1
5 5 6 1
6 6 7 ar
7 7 8 ar
8 8 9 ar
9 9 10 1
10 10 11 am
11 11 12 2
12 11 13 1
13 13 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 17 19 am
19 19 20 2
20 19 21 1
21 14 21 1
22 9 22 ar
23 22 23 ar
24 6 23 ar
25 23 24 1
26 3 24 1
27 1 25 1
28 1 26 1
29 1 27 1
30 2 28 1
31 2 29 1
32 4 30 1
33 4 31 1
34 4 32 1
35 7 33 1
36 8 34 1
37 10 35 1
38 13 36 1
39 13 37 1
40 15 38 1
41 15 39 1
42 16 40 1
43 16 41 1
44 18 42 1
45 18 43 1
46 18 44 1
47 21 45 1
48 21 46 1
49 22 47 1
50 14 48 1