@COMMENT
LIGANDBOX_ID = HTS2204-05731711-02
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
HTS2204-05731711-02
48 50 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -0.5217 -3.8136 5.0920 C.3 1 LGD -0.0925
2 C2 0.4189 -2.8546 5.8613 C.3 1 LGD -0.0853
3 C3 0.7245 -1.5304 5.1068 C.3 1 LGD 0.3384
4 C4 1.6754 -0.5917 5.8826 C.3 1 LGD -0.1070
5 O1 -0.5201 -0.8176 4.8324 O.3 1 LGD -0.3059
6 C5 -0.6148 -0.7260 3.4770 C.ar 1 LGD 0.0594
7 C6 -1.6331 -0.1224 2.7373 C.ar 1 LGD -0.0870
8 C7 -1.5271 -0.1470 1.3297 C.ar 1 LGD -0.1352
9 C8 -0.4213 -0.7827 0.6905 C.ar 1 LGD 0.0220
10 N1 -0.2439 -0.8351 -0.6912 N.am 1 LGD -0.4635
11 C9 -1.2324 -0.7259 -1.6639 C.2 1 LGD 0.6232
12 O2 -2.4167 -0.7174 -1.3820 O.2 1 LGD -0.4977
13 C10 -0.7796 -0.6536 -3.1231 C.3 1 LGD 0.0193
14 N2 -0.1746 0.6607 -3.4399 N.4 1 LGD -0.6552
15 C11 0.3427 0.6413 -4.8211 C.3 1 LGD 0.0883
16 C12 1.1337 1.9392 -5.0869 C.3 1 LGD 0.0859
17 N3 0.4487 3.1538 -4.5941 N.am 1 LGD -0.5209
18 C13 1.0155 4.4352 -5.0537 C.3 1 LGD 0.0938
19 C14 -0.6224 3.1239 -3.6981 C.2 1 LGD 0.6935
20 O3 -1.1106 4.1368 -3.2297 O.2 1 LGD -0.5227
21 C15 -1.1857 1.7399 -3.3353 C.3 1 LGD 0.0202
22 C16 0.5966 -1.3603 1.4841 C.ar 1 LGD -0.1574
23 C17 0.4594 -1.3164 2.8742 C.ar 1 LGD 0.0854
24 O4 1.3139 -1.8264 3.8038 O.3 1 LGD -0.3125
25 H1 -1.4922 -3.3415 4.8941 H 1 LGD 0.0434
26 H2 -0.0814 -4.1141 4.1329 H 1 LGD 0.0434
27 H3 -0.7023 -4.7225 5.6794 H 1 LGD 0.0434
28 H4 -0.0315 -2.6189 6.8341 H 1 LGD 0.0673
29 H5 1.3618 -3.3748 6.0732 H 1 LGD 0.0673
30 H6 2.6441 -1.0770 6.0561 H 1 LGD 0.0625
31 H7 1.8518 0.3348 5.3216 H 1 LGD 0.0625
32 H8 1.2483 -0.3255 6.8578 H 1 LGD 0.0625
33 H9 -2.4736 0.3570 3.2306 H 1 LGD 0.1694
34 H10 -2.2986 0.3543 0.7561 H 1 LGD 0.1534
35 H11 0.6822 -1.0696 -1.0159 H 1 LGD 0.3134
36 H12 -0.0478 -1.4455 -3.2914 H 1 LGD 0.1251
37 H13 -1.6476 -0.8249 -3.7624 H 1 LGD 0.1251
38 H14 0.9955 -0.2225 -4.9609 H 1 LGD 0.1136
39 H15 -0.4959 0.5670 -5.5162 H 1 LGD 0.1136
40 H16 2.1056 1.8678 -4.5823 H 1 LGD 0.0851
41 H17 1.3182 2.0338 -6.1647 H 1 LGD 0.0851
42 H18 1.4139 4.9895 -4.1946 H 1 LGD 0.0659
43 H19 1.8249 4.2624 -5.7747 H 1 LGD 0.0659
44 H20 0.2305 5.0323 -5.5352 H 1 LGD 0.0659
45 H21 -1.5615 1.7912 -2.3119 H 1 LGD 0.1366
46 H22 -2.0179 1.5293 -4.0088 H 1 LGD 0.1366
47 H23 1.4606 -1.8389 1.0321 H 1 LGD 0.1472
48 H24 0.5887 0.8466 -2.8015 H 1 LGD 0.4592
@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