@COMMENT
LIGANDBOX_ID = HTS1710-04266920-01
SOURCE = Namiki1710
SOURCE_ID = NS-019639534-0000
MOLECULAR_FORMULA = C18H22N4O3
MOLECULAR_WEIGHT = 342.399
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 1
TPSA = 81.3200
HOMO = -8.6300
LUMO = -0.1362
LOGP = 2.183
LOGS = -4.320
@MOLECULE
HTS1710-04266920-01
47 49 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -3.9906 -1.3721 -0.2080 C.ar 1 LGD -0.0057
2 C2 1.9024 -0.2581 0.0910 C.ar 1 LGD 0.4326
3 N1 2.1244 1.0399 0.2360 N.ar 1 LGD -0.4984
4 C3 -0.5446 -0.3141 0.4590 C.2 1 LGD 0.7785
5 O1 -3.9846 -2.7531 -0.2140 O.co2 1 LGD -0.2116
6 N2 0.6774 -0.9131 0.1760 N.am 1 LGD -0.5408
7 C4 -4.9006 -0.7611 -1.0540 C.ar 1 LGD -0.1486
8 C5 3.1104 -0.9391 -0.1930 C.ar 1 LGD -0.3415
9 N3 3.4784 1.1849 0.0450 N.ar 1 LGD 0.0831
10 N4 -1.6716 -1.1191 0.4200 N.am 1 LGD -0.5701
11 C6 -4.9566 -3.0481 -1.1300 C.ar 1 LGD 0.0627
12 C7 4.1124 -0.0191 -0.2200 C.ar 1 LGD -0.1230
13 C8 -5.5306 -1.9111 -1.6550 C.ar 1 LGD -0.1071
14 C9 -3.0276 -0.6131 0.6700 C.3 1 LGD 0.1739
15 O2 -0.6406 0.8709 0.7370 O.2 1 LGD -0.5959
16 C10 4.1044 2.5109 0.1230 C.3 1 LGD 0.0639
17 C11 4.7524 2.7939 1.4970 C.3 1 LGD -0.1298
18 O3 6.2934 4.4459 0.5230 O.3 1 LGD -0.4260
19 C12 -5.3596 -4.3281 -1.5270 C.ar 1 LGD -0.1256
20 C13 -6.5476 -1.9811 -2.6140 C.ar 1 LGD -0.0797
21 C14 -3.3706 -0.7691 2.1670 C.3 1 LGD -0.0993
22 C15 5.3484 4.2209 1.5900 C.3 1 LGD 0.1234
23 C16 7.5674 3.7909 0.6660 C.3 1 LGD 0.1130
24 C17 -6.9746 -3.2581 -3.0320 C.ar 1 LGD -0.1500
25 C18 -6.3836 -4.4251 -2.4920 C.ar 1 LGD -0.1108
26 H1 0.6734 -1.9061 -0.0020 H 1 LGD 0.3225
27 H2 -5.0676 0.2989 -1.2080 H 1 LGD 0.1712
28 H3 3.2134 -2.0051 -0.3610 H 1 LGD 0.1622
29 H4 -1.5606 -2.0971 0.1910 H 1 LGD 0.3070
30 H5 5.1754 -0.1081 -0.3980 H 1 LGD 0.1749
31 H6 -3.0826 0.4509 0.4060 H 1 LGD 0.1117
32 H7 4.8664 2.5779 -0.6630 H 1 LGD 0.0674
33 H8 3.3424 3.2739 -0.0830 H 1 LGD 0.0674
34 H9 3.9934 2.6789 2.2820 H 1 LGD 0.0676
35 H10 5.5284 2.0459 1.7050 H 1 LGD 0.0676
36 H11 -4.8976 -5.2161 -1.1070 H 1 LGD 0.1481
37 H12 -6.9946 -1.0791 -3.0240 H 1 LGD 0.1402
38 H13 -2.6686 -0.1981 2.7880 H 1 LGD 0.0498
39 H14 -4.3836 -0.3981 2.3710 H 1 LGD 0.0498
40 H15 -3.3226 -1.8221 2.4740 H 1 LGD 0.0498
41 H16 5.8294 4.3669 2.5660 H 1 LGD 0.0528
42 H17 4.5314 4.9499 1.5050 H 1 LGD 0.0528
43 H18 7.4484 2.7009 0.6470 H 1 LGD 0.0339
44 H19 8.2274 4.0799 -0.1610 H 1 LGD 0.0339
45 H20 8.0434 4.0839 1.6100 H 1 LGD 0.0339
46 H21 -7.7616 -3.3481 -3.7750 H 1 LGD 0.1337
47 H22 -6.7196 -5.4031 -2.8230 H 1 LGD 0.1346
@BOND
1 2 6 1
2 2 3 2
3 4 10 am
4 1 5 1
5 4 6 am
6 1 7 2
7 2 8 1
8 3 9 1
9 10 14 1
10 5 11 1
11 8 12 2
12 7 13 1
13 1 14 1
14 4 15 2
15 9 16 1
16 16 17 1
17 18 22 1
18 11 19 ar
19 13 20 ar
20 14 21 1
21 17 22 1
22 18 23 1
23 20 24 ar
24 19 25 ar
25 11 13 ar
26 24 25 ar
27 9 12 1
28 6 26 1
29 7 27 1
30 8 28 1
31 10 29 1
32 12 30 1
33 14 31 1
34 16 32 1
35 16 33 1
36 17 34 1
37 17 35 1
38 19 36 1
39 20 37 1
40 21 38 1
41 21 39 1
42 21 40 1
43 22 41 1
44 22 42 1
45 23 43 1
46 23 44 1
47 23 45 1
48 24 46 1
49 25 47 1