@COMMENT
LIGANDBOX_ID = HTS1610-06089328-01
SOURCE = Namiki1610
SOURCE_ID = NS-019526761-0000
MOLECULAR_FORMULA = C16H15N5O
MOLECULAR_WEIGHT = 293.330
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
HOMO = -8.3638
LUMO = -1.1394
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -2.5115
LOGP = 1.5746
NOTE =
@MOLECULE
HTS1610-06089328-01
37 40 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 10.5492 -7.6057 0.0397 C.ar 1 LGD -0.0050
2 N1 8.4433 -8.3739 -1.0227 N.am 1 LGD -0.3587
3 N2 11.3467 -8.3620 0.8423 N.ar 1 LGD -0.1323
4 C2 8.7110 -9.6896 -1.3138 C.2 1 LGD 0.3574
5 N3 11.1547 -6.7760 -0.8461 N.ar 1 LGD -0.1915
6 C3 9.0328 -7.6935 0.1477 C.3 1 LGD 0.0880
7 C4 8.2339 -10.3116 -2.6129 C.ar 1 LGD -0.0716
8 C5 12.5639 -7.9570 0.4049 C.ar 1 LGD -0.0610
9 C6 12.4533 -7.0125 -0.5890 C.ar 1 LGD -0.0308
10 N4 8.2965 -11.6656 -2.7898 N.ar 1 LGD -0.0780
11 O1 9.3366 -10.3927 -0.4713 O.2 1 LGD -0.3167
12 N5 7.3494 -10.1257 -4.8596 N.ar 1 LGD -0.1323
13 C7 7.3137 -7.5628 -1.5006 C.3 1 LGD -0.0222
14 C8 7.7815 -9.5448 -3.7066 C.ar 1 LGD -0.0972
15 C9 8.3071 -6.3397 0.2724 C.3 1 LGD -0.1612
16 C10 6.9395 -6.6271 -0.3489 C.3 1 LGD -0.1799
17 C11 13.7984 -8.4015 0.8671 C.ar 1 LGD -0.0856
18 C12 13.5546 -6.4225 -1.1968 C.ar 1 LGD -0.1624
19 C13 7.8723 -12.2559 -3.9382 C.ar 1 LGD -0.1044
20 C14 7.3734 -11.4769 -4.9810 C.ar 1 LGD -0.0958
21 C15 14.9333 -7.8266 0.2693 C.ar 1 LGD -0.1509
22 C16 14.8138 -6.8502 -0.7434 C.ar 1 LGD -0.1178
23 H1 10.7407 -6.1424 -1.5139 H 1 LGD 0.2787
24 H2 8.7880 -8.2846 1.0320 H 1 LGD 0.1454
25 H3 7.6335 -6.9596 -2.3506 H 1 LGD 0.0856
26 H4 6.4598 -8.1831 -1.7755 H 1 LGD 0.0856
27 H5 7.7604 -8.4689 -3.7624 H 1 LGD 0.1757
28 H6 8.2238 -6.0203 1.3107 H 1 LGD 0.1121
29 H7 8.8018 -5.5628 -0.3119 H 1 LGD 0.1121
30 H8 6.4530 -5.7194 -0.7049 H 1 LGD 0.1012
31 H9 6.2925 -7.1413 0.3644 H 1 LGD 0.1012
32 H10 13.8854 -9.1484 1.6436 H 1 LGD 0.1541
33 H11 13.4508 -5.6761 -1.9708 H 1 LGD 0.1376
34 H12 7.9518 -13.3359 -3.9553 H 1 LGD 0.1812
35 H13 7.0076 -11.8628 -5.9245 H 1 LGD 0.1755
36 H14 15.9162 -8.1369 0.5927 H 1 LGD 0.1325
37 H15 15.7066 -6.4248 -1.1779 H 1 LGD 0.1314
@BOND
1 2 6 1
2 1 3 2
3 2 4 am
4 1 5 1
5 1 6 1
6 4 7 1
7 3 8 1
8 5 9 1
9 7 10 ar
10 4 11 2
11 12 14 ar
12 2 13 1
13 7 14 ar
14 6 15 1
15 15 16 1
16 8 17 ar
17 9 18 ar
18 10 19 ar
19 12 20 ar
20 17 21 ar
21 18 22 ar
22 8 9 ar
23 13 16 1
24 21 22 ar
25 19 20 ar
26 5 23 1
27 6 24 1
28 13 25 1
29 13 26 1
30 14 27 1
31 15 28 1
32 15 29 1
33 16 30 1
34 16 31 1
35 17 32 1
36 18 33 1
37 19 34 1
38 20 35 1
39 21 36 1
40 22 37 1