@COMMENT
LIGANDBOX_ID = HTS1610-07177047-01
SOURCE = Namiki1610
SOURCE_ID = NS-020388794-0000
MOLECULAR_FORMULA = C12H11N4O2F3
MOLECULAR_WEIGHT = 300.240
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 3
HOMO = -8.8368
LUMO = -0.6457
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -2.4504
LOGP = 1.4408
NOTE =
@MOLECULE
HTS1610-07177047-01
32 33 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -2.9201 13.3109 -0.0319 C.ar 1 LGD -0.2899
2 C2 -1.8136 12.4722 -0.0306 C.ar 1 LGD 0.0699
3 N1 -0.7251 13.2806 -0.0465 N.ar 1 LGD -0.0224
4 N2 -1.0400 14.5883 -0.0566 N.ar 1 LGD -0.1059
5 C3 -1.7117 10.9836 -0.0152 C.ar 1 LGD -0.1775
6 C4 -2.3922 14.7079 -0.0478 C.ar 1 LGD -0.0985
7 C5 -4.3646 12.9070 -0.0193 C.2 1 LGD 0.3997
8 C6 -0.4345 10.4369 -0.0193 C.ar 1 LGD 0.1015
9 C7 0.5439 12.7711 -0.0535 C.ar 1 LGD -0.0133
10 C8 -7.3168 15.2649 0.0362 C.3 1 LGD 0.4067
11 C9 0.7323 11.3823 -0.0438 C.ar 1 LGD -0.1653
12 N3 -5.2029 13.9725 -0.0194 N.am 1 LGD -0.3890
13 N4 -0.3184 9.0285 -0.0094 N.am 1 LGD -0.3165
14 C10 0.7716 8.2171 0.0367 C.2 1 LGD 0.3078
15 O1 -4.7926 11.7206 -0.0077 O.2 1 LGD -0.3931
16 C11 -6.6676 13.8709 0.0032 C.3 1 LGD -0.0591
17 O2 1.9570 8.6416 0.0820 O.2 1 LGD -0.3555
18 F1 -7.0136 15.9573 -1.1082 F 1 LGD -0.1540
19 F2 -6.8750 15.9742 1.1239 F 1 LGD -0.1540
20 F3 -8.6771 15.1225 0.1224 F 1 LGD -0.1540
21 C12 0.4408 6.7397 0.0307 C.3 1 LGD -0.2378
22 H1 -2.5900 10.3556 -0.0011 H 1 LGD 0.1804
23 H2 -2.8769 15.6764 -0.0534 H 1 LGD 0.1940
24 H3 1.3429 13.5028 -0.0690 H 1 LGD 0.1877
25 H4 1.7453 11.0172 -0.0568 H 1 LGD 0.1857
26 H5 -4.7922 14.8952 -0.0300 H 1 LGD 0.2362
27 H6 -1.2115 8.5578 -0.0343 H 1 LGD 0.2368
28 H7 -7.0028 13.3366 -0.8866 H 1 LGD 0.1268
29 H8 -6.9748 13.3065 0.8843 H 1 LGD 0.1268
30 H9 1.3596 6.1542 0.0449 H 1 LGD 0.1086
31 H10 -0.1275 6.4933 -0.8657 H 1 LGD 0.1086
32 H11 -0.1557 6.4936 0.9085 H 1 LGD 0.1086
@BOND
1 1 2 2
2 2 3 1
3 3 4 1
4 4 6 2
5 2 5 1
6 1 6 1
7 1 7 1
8 5 8 2
9 3 9 1
10 10 16 1
11 8 11 1
12 9 11 2
13 7 12 am
14 8 13 1
15 13 14 am
16 7 15 2
17 12 16 1
18 14 17 2
19 10 18 1
20 10 19 1
21 10 20 1
22 14 21 1
23 5 22 1
24 6 23 1
25 9 24 1
26 11 25 1
27 12 26 1
28 13 27 1
29 16 28 1
30 16 29 1
31 21 30 1
32 21 31 1
33 21 32 1