@COMMENT
LIGANDBOX_ID = HTS1610-03805869-01
SOURCE = Namiki1610
SOURCE_ID = NS-014515676-0000
MOLECULAR_FORMULA = C24H25N5O2
MOLECULAR_WEIGHT = 415.497
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
HOMO = -7.9006
LUMO = -0.7451
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -5.4973
LOGP = 3.8491
NOTE =
@MOLECULE
HTS1610-03805869-01
56 59 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -3.8043 0.4743 -0.0927 N.ar 1 LGD -0.0106
2 N2 -2.9656 -0.5690 -0.3257 N.ar 1 LGD -0.0701
3 N3 -3.1412 1.6339 0.1443 N.ar 1 LGD -0.0658
4 C1 -1.7183 -0.0564 -0.2924 C.ar 1 LGD -0.0900
5 C2 -1.8346 1.3550 -0.0001 C.ar 1 LGD -0.1149
6 C3 -0.4077 -0.7553 -0.2923 C.ar 1 LGD -0.1309
7 C4 3.1542 0.0394 -0.3982 C.2 1 LGD 0.3547
8 C5 0.7043 0.0504 0.0107 C.ar 1 LGD 0.0720
9 N4 1.9843 -0.5396 -0.0179 N.am 1 LGD -0.3234
10 C6 -0.6746 2.1704 0.4222 C.ar 1 LGD -0.0677
11 C7 -5.1719 0.3718 -0.0668 C.ar 1 LGD -0.0064
12 C8 0.5623 1.5111 0.4243 C.ar 1 LGD -0.1133
13 C9 4.3722 -0.8224 -0.1919 C.ar 1 LGD -0.1102
14 C10 -8.0592 0.1456 -0.0276 C.ar 1 LGD 0.1274
15 O1 3.1955 1.2097 -0.8702 O.2 1 LGD -0.3616
16 N5 -9.4552 0.0332 -0.0111 N.pl3 1 LGD -0.3332
17 C11 5.6288 -0.2705 -0.4604 C.ar 1 LGD -0.1026
18 C12 -5.8098 -0.9656 -0.2930 C.ar 1 LGD -0.0701
19 C13 -5.9516 1.5115 0.1655 C.ar 1 LGD -0.0701
20 C14 -7.4400 1.3870 0.1798 C.ar 1 LGD -0.2017
21 C15 -7.2002 -1.0694 -0.2673 C.ar 1 LGD -0.2017
22 C16 6.8910 -1.0461 -0.2066 C.ar 1 LGD 0.0630
23 O2 8.1618 -0.4994 -0.3755 O.3 1 LGD -0.2154
24 C17 4.2938 -2.2399 0.3026 C.ar 1 LGD -0.1447
25 C18 5.4582 -2.9850 0.4802 C.ar 1 LGD -0.1013
26 C19 -10.1219 -1.2783 0.0006 C.3 1 LGD -0.0506
27 C20 -10.3344 1.2148 -0.0409 C.3 1 LGD -0.0506
28 C21 6.7951 -2.3687 0.2233 C.ar 1 LGD -0.1446
29 C22 8.2422 0.9401 -0.2166 C.3 1 LGD -0.0181
30 C23 9.7156 1.3669 -0.1913 C.3 1 LGD -0.1627
31 C24 9.8208 2.8873 -0.0055 C.3 1 LGD -0.2097
32 H1 -0.3156 -1.8055 -0.5306 H 1 LGD 0.1543
33 H2 2.0158 -1.5005 0.2898 H 1 LGD 0.2359
34 H3 -0.7776 3.2000 0.7315 H 1 LGD 0.1600
35 H4 1.4318 2.0618 0.7504 H 1 LGD 0.1561
36 H5 5.6865 0.7405 -0.8327 H 1 LGD 0.1610
37 H6 -5.2166 -1.8509 -0.4692 H 1 LGD 0.1604
38 H7 -5.5184 2.4887 0.3285 H 1 LGD 0.1604
39 H8 -8.0193 2.2793 0.3621 H 1 LGD 0.1394
40 H9 -7.6457 -2.0389 -0.4318 H 1 LGD 0.1394
41 H10 3.3413 -2.7060 0.5062 H 1 LGD 0.1282
42 H11 5.3959 -4.0086 0.8195 H 1 LGD 0.1424
43 H12 -11.1897 -1.1685 0.1913 H 1 LGD 0.0763
44 H13 -9.6935 -1.9004 0.7868 H 1 LGD 0.0763
45 H14 -9.9836 -1.7664 -0.9645 H 1 LGD 0.0763
46 H15 -11.3714 0.9243 -0.2103 H 1 LGD 0.0763
47 H16 -10.0267 1.8811 -0.8475 H 1 LGD 0.0763
48 H17 -10.2676 1.7436 0.9103 H 1 LGD 0.0763
49 H18 7.6921 -2.9453 0.3968 H 1 LGD 0.1504
50 H19 7.7626 1.2272 0.7206 H 1 LGD 0.0799
51 H20 7.7395 1.4284 -1.0519 H 1 LGD 0.0799
52 H21 10.1944 1.0833 -1.1280 H 1 LGD 0.0936
53 H22 10.2268 0.8671 0.6310 H 1 LGD 0.0936
54 H23 10.8683 3.1853 0.0084 H 1 LGD 0.0774
55 H24 9.3589 3.1837 0.9359 H 1 LGD 0.0774
56 H25 9.3198 3.4019 -0.8250 H 1 LGD 0.0774
@BOND
1 1 2 1
2 1 3 1
3 1 11 1
4 2 4 2
5 3 5 2
6 4 5 1
7 4 6 1
8 5 10 1
9 6 8 2
10 7 9 am
11 7 13 1
12 7 15 2
13 8 9 1
14 8 12 1
15 10 12 2
16 11 18 ar
17 11 19 ar
18 13 17 ar
19 13 24 ar
20 14 16 1
21 14 20 ar
22 14 21 ar
23 16 26 1
24 16 27 1
25 17 22 ar
26 18 21 ar
27 19 20 ar
28 22 23 1
29 22 28 ar
30 23 29 1
31 24 25 ar
32 25 28 ar
33 29 30 1
34 30 31 1
35 6 32 1
36 9 33 1
37 10 34 1
38 12 35 1
39 17 36 1
40 18 37 1
41 19 38 1
42 20 39 1
43 21 40 1
44 24 41 1
45 25 42 1
46 26 43 1
47 26 44 1
48 26 45 1
49 27 46 1
50 27 47 1
51 27 48 1
52 28 49 1
53 29 50 1
54 29 51 1
55 30 52 1
56 30 53 1
57 31 54 1
58 31 55 1
59 31 56 1