@COMMENT
LIGANDBOX_ID = HTS1610-06089327-01
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
HTS1610-06089327-01
37 40 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 10.5092 -7.5395 -0.0134 C.ar 1 LGD -0.0050
2 N1 8.4054 -6.2108 0.0186 N.am 1 LGD -0.3587
3 N2 11.2213 -8.6610 0.3038 N.ar 1 LGD -0.1323
4 C2 8.5144 -5.3494 1.0855 C.2 1 LGD 0.3574
5 N3 11.1864 -6.4163 -0.3857 N.ar 1 LGD -0.1915
6 C3 8.9843 -7.5712 0.0684 C.3 1 LGD 0.0880
7 C4 7.9467 -3.9387 1.0578 C.ar 1 LGD -0.0716
8 C5 12.4849 -8.2110 0.1208 C.ar 1 LGD -0.0610
9 C6 12.4656 -6.8135 -0.2991 C.ar 1 LGD -0.0308
10 N4 8.1608 -3.1056 2.1179 N.ar 1 LGD -0.0780
11 O1 9.1240 -5.7458 2.1195 O.2 1 LGD -0.3167
12 N5 6.7032 -2.0626 -0.0215 N.ar 1 LGD -0.1323
13 C7 7.8011 -6.0203 -1.3071 C.3 1 LGD -0.0222
14 C8 7.1204 -3.3547 -0.0672 C.ar 1 LGD -0.0972
15 C9 8.3298 -8.3405 -1.0860 C.3 1 LGD -0.1612
16 C10 8.1291 -7.2597 -2.1465 C.3 1 LGD -0.1799
17 C11 13.6650 -8.9197 0.3017 C.ar 1 LGD -0.0856
18 C12 13.6100 -6.0689 -0.5395 C.ar 1 LGD -0.1624
19 C13 7.7102 -1.8232 2.1342 C.ar 1 LGD -0.1044
20 C14 6.9995 -1.2944 1.0566 C.ar 1 LGD -0.0958
21 C15 14.9377 -8.1531 0.0473 C.ar 1 LGD -0.1509
22 C16 14.9122 -6.8006 -0.3471 C.ar 1 LGD -0.1178
23 H1 10.8181 -5.5111 -0.6403 H 1 LGD 0.2787
24 H2 8.7062 -8.0538 1.0065 H 1 LGD 0.1454
25 H3 6.7188 -5.9424 -1.1992 H 1 LGD 0.0856
26 H4 8.2060 -5.1360 -1.7991 H 1 LGD 0.0856
27 H5 6.7717 -3.8532 -0.9545 H 1 LGD 0.1757
28 H6 8.9483 -9.1610 -1.4487 H 1 LGD 0.1121
29 H7 7.3604 -8.7229 -0.7655 H 1 LGD 0.1121
30 H8 7.3194 -7.5100 -2.8312 H 1 LGD 0.1012
31 H9 9.0521 -7.1023 -2.7069 H 1 LGD 0.1012
32 H10 13.6771 -9.9553 0.6107 H 1 LGD 0.1541
33 H11 13.5718 -5.0318 -0.8393 H 1 LGD 0.1376
34 H12 7.9595 -1.2687 3.0304 H 1 LGD 0.1812
35 H13 6.6278 -0.2784 1.0074 H 1 LGD 0.1755
36 H14 15.8884 -8.6496 0.1747 H 1 LGD 0.1325
37 H15 15.8429 -6.2784 -0.5141 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