@COMMENT
LIGANDBOX_ID = HTS1710-04266920-02
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
HTS1710-04266920-02
47 49 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -3.8648 -0.8879 -0.0811 C.ar 1 LGD -0.0051
2 C2 1.2327 -2.1658 -0.2841 C.ar 1 LGD 0.4251
3 N1 1.4554 -0.8777 -0.0806 N.ar 1 LGD -0.4921
4 C3 -1.1494 -2.2546 0.3124 C.2 1 LGD 0.7739
5 O1 -3.5273 0.1612 0.7515 O.co2 1 LGD -0.1799
6 N2 0.0058 -2.8122 -0.2147 N.am 1 LGD -0.5530
7 C4 -4.3471 -0.5377 -1.3312 C.ar 1 LGD -0.1760
8 C5 2.4232 -2.8197 -0.6771 C.ar 1 LGD -0.3302
9 N3 2.7961 -0.7101 -0.3337 N.ar 1 LGD 0.0873
10 N4 -2.3604 -2.8454 -0.0233 N.am 1 LGD -0.5558
11 C6 -3.7686 1.2550 -0.0322 C.ar 1 LGD 0.0625
12 C7 3.4213 -1.8934 -0.6941 C.ar 1 LGD -0.1301
13 C8 -4.2627 0.9018 -1.2677 C.ar 1 LGD -0.1061
14 C9 -3.6827 -2.3227 0.3711 C.3 1 LGD 0.1862
15 O2 -1.1009 -1.2991 1.0670 O.2 1 LGD -0.5874
16 C10 3.4060 0.6224 -0.2503 C.3 1 LGD 0.0627
17 C11 4.0418 0.9192 1.1270 C.3 1 LGD -0.1309
18 O3 5.5655 2.5865 0.1537 O.3 1 LGD -0.4270
19 C12 -3.5358 2.5897 0.3156 C.ar 1 LGD -0.1196
20 C13 -4.5740 1.8660 -2.2336 C.ar 1 LGD -0.0836
21 C14 -3.9379 -2.5336 1.8831 C.3 1 LGD -0.0909
22 C15 4.6153 2.3564 1.2154 C.3 1 LGD 0.1235
23 C16 6.8467 1.9498 0.3109 C.3 1 LGD 0.1130
24 C17 -4.3553 3.2211 -1.9075 C.ar 1 LGD -0.1492
25 C18 -3.8350 3.5809 -0.6415 C.ar 1 LGD -0.1117
26 H1 -0.0603 -3.7310 -0.6226 H 1 LGD 0.3207
27 H2 -4.6651 -1.1917 -2.1351 H 1 LGD 0.1589
28 H3 2.5193 -3.8714 -0.9210 H 1 LGD 0.1625
29 H4 -2.3339 -3.6544 -0.6249 H 1 LGD 0.2920
30 H5 4.4740 -1.9627 -0.9352 H 1 LGD 0.1749
31 H6 -4.4342 -2.9220 -0.1587 H 1 LGD 0.0643
32 H7 4.1715 0.7000 -1.0325 H 1 LGD 0.0673
33 H8 2.6349 1.3744 -0.4624 H 1 LGD 0.0673
34 H9 3.2799 0.7977 1.9077 H 1 LGD 0.0696
35 H10 4.8267 0.1836 1.3421 H 1 LGD 0.0696
36 H11 -3.1307 2.8510 1.2888 H 1 LGD 0.1520
37 H12 -4.9641 1.5794 -3.2058 H 1 LGD 0.1370
38 H13 -3.2305 -1.9635 2.4977 H 1 LGD 0.0610
39 H14 -4.9529 -2.2116 2.1477 H 1 LGD 0.0610
40 H15 -3.8407 -3.5945 2.1458 H 1 LGD 0.0610
41 H16 5.0876 2.5157 2.1933 H 1 LGD 0.0526
42 H17 3.7894 3.0725 1.1193 H 1 LGD 0.0526
43 H18 6.7429 0.8581 0.2917 H 1 LGD 0.0341
44 H19 7.5113 2.2473 -0.5095 H 1 LGD 0.0341
45 H20 7.3085 2.2496 1.2602 H 1 LGD 0.0341
46 H21 -4.5818 3.9941 -2.6361 H 1 LGD 0.1328
47 H22 -3.6620 4.6271 -0.4061 H 1 LGD 0.1350
@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