@COMMENT
LIGANDBOX_ID = HTS2204-00158428-01
SOURCE = Namiki2204
SOURCE_ID = NS-000308244-0000
MOLECULAR_FORMULA = C17H19N7O2
MOLECULAR_WEIGHT = 353.386
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 6
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 105.7300
HOMO = -9.3973
LUMO = -0.6572
mLOGS = -3.649
mLOGD = 2.189
mLOGPA = -5.529
@MOLECULE
HTS2204-00158428-01
45 49 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 8.1630 -7.0780 -1.0200 C.ar 1 LGD 0.1816
2 N1 9.2130 -9.0370 -0.1970 N.ar 1 LGD -0.6626
3 C2 8.9430 -7.7730 -0.0320 C.ar 1 LGD 0.5032
4 N2 7.0220 -6.6170 -2.7520 N.ar 1 LGD -0.1804
5 N3 7.6480 -7.6110 -2.1590 N.ar 1 LGD -0.2652
6 N4 7.1690 -5.4870 -1.9630 N.ar 1 LGD 0.0611
7 C3 9.9520 -9.2800 0.9190 C.ar 1 LGD 0.5865
8 C4 7.9050 -5.7650 -0.8280 C.ar 1 LGD -0.1602
9 N5 10.1400 -8.2580 1.7460 N.ar 1 LGD -0.3654
10 C5 5.9530 -0.1700 -0.6240 C.2 1 LGD 0.7259
11 O1 9.4390 -7.1860 1.0910 O.co2 1 LGD -0.1639
12 N6 6.1870 -1.5040 -1.0010 N.am 1 LGD -0.5151
13 C6 10.4720 -10.6470 1.1360 C.3 1 LGD -0.1711
14 C7 7.0080 0.5450 0.1590 C.ar 1 LGD -0.1745
15 C8 11.4160 -11.2580 0.1320 C.3 1 LGD -0.1145
16 C9 11.9220 -10.8580 1.4900 C.3 1 LGD -0.1145
17 N7 6.9400 1.9160 0.4150 N.ar 1 LGD -0.1620
18 C10 6.5760 -4.2000 -2.3670 C.3 1 LGD 0.0556
19 C11 7.6150 -3.0450 -2.4120 C.3 1 LGD -0.1068
20 C12 5.3440 -3.8340 -1.4980 C.3 1 LGD -0.1068
21 C13 5.0480 -2.3170 -1.5040 C.3 1 LGD 0.1133
22 C14 7.5360 -2.1020 -1.1860 C.3 1 LGD 0.1133
23 O2 4.9100 0.3920 -0.9160 O.2 1 LGD -0.5933
24 C15 8.1240 0.0930 0.8260 C.ar 1 LGD -0.1548
25 C16 8.0240 2.3240 1.1870 C.ar 1 LGD -0.1214
26 C17 8.7510 1.1960 1.4470 C.ar 1 LGD -0.2114
27 H1 8.1560 -5.0520 -0.0550 H 1 LGD 0.2107
28 H2 9.7490 -11.3110 1.6030 H 1 LGD 0.1047
29 H3 11.3130 -12.3200 -0.0770 H 1 LGD 0.0799
30 H4 11.7230 -10.6530 -0.7180 H 1 LGD 0.0799
31 H5 12.5690 -9.9850 1.5490 H 1 LGD 0.0799
32 H6 12.1600 -11.6510 2.1940 H 1 LGD 0.0799
33 H7 6.2070 2.5240 0.0770 H 1 LGD 0.3094
34 H8 6.2150 -4.3220 -3.3970 H 1 LGD 0.0911
35 H9 8.6320 -3.4470 -2.5100 H 1 LGD 0.0680
36 H10 7.4350 -2.4470 -3.3150 H 1 LGD 0.0680
37 H11 4.4650 -4.3880 -1.8530 H 1 LGD 0.0680
38 H12 5.5150 -4.1470 -0.4600 H 1 LGD 0.0680
39 H13 4.1680 -2.1260 -0.8760 H 1 LGD 0.0550
40 H14 4.8090 -1.9940 -2.5260 H 1 LGD 0.0550
41 H15 7.8020 -2.6650 -0.2830 H 1 LGD 0.0550
42 H16 8.2730 -1.3040 -1.3380 H 1 LGD 0.0550
43 H17 8.4730 -0.9260 0.9150 H 1 LGD 0.1483
44 H18 8.1710 3.3530 1.4910 H 1 LGD 0.1754
45 H19 9.6530 1.1470 2.0460 H 1 LGD 0.1522
@BOND
1 2 3 2
2 1 3 1
3 4 5 2
4 1 5 1
5 6 8 1
6 2 7 1
7 1 8 2
8 9 11 1
9 10 12 am
10 3 11 1
11 12 21 1
12 7 13 1
13 10 14 1
14 13 15 1
15 13 16 1
16 14 17 1
17 6 18 1
18 18 19 1
19 18 20 1
20 20 21 1
21 19 22 1
22 10 23 2
23 14 24 2
24 17 25 1
25 24 26 1
26 4 6 1
27 7 9 2
28 12 22 1
29 15 16 1
30 25 26 2
31 8 27 1
32 13 28 1
33 15 29 1
34 15 30 1
35 16 31 1
36 16 32 1
37 17 33 1
38 18 34 1
39 19 35 1
40 19 36 1
41 20 37 1
42 20 38 1
43 21 39 1
44 21 40 1
45 22 41 1
46 22 42 1
47 24 43 1
48 25 44 1
49 26 45 1