@COMMENT
LIGANDBOX_ID = HTS2204-06681463-01
SOURCE = Namiki2204
SOURCE_ID = NS-025049386-0001
MOLECULAR_FORMULA = C16H11N2O2F3
MOLECULAR_WEIGHT = 320.270
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 55.1200
HOMO = -4.9445
LUMO = 1.9273
mLOGS = -4.390
mLOGD = 2.013
mLOGPA = -5.397
@MOLECULE
HTS2204-06681463-01
33 35 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 O1 0.9720 -1.3350 -0.9920 O.co2 1 LGD -0.8178
2 C1 2.2220 -1.0170 -0.5970 C.2 1 LGD 0.8957
3 O2 2.9970 -0.4770 -1.3650 O.co2 1 LGD -0.8178
4 C2 2.5260 -1.3930 0.8100 C.ar 1 LGD -0.0521
5 C3 1.6510 -2.0360 1.6910 C.ar 1 LGD -0.1940
6 C4 2.3880 -2.2260 2.9110 C.ar 1 LGD -0.0955
7 C5 2.0020 -2.8360 4.1100 C.ar 1 LGD -0.0905
8 C6 2.9520 -2.9040 5.1500 C.ar 1 LGD -0.1826
9 C7 4.2500 -2.3720 4.9690 C.ar 1 LGD -0.1407
10 C8 4.6080 -1.7630 3.7490 C.ar 1 LGD -0.1592
11 C9 3.6340 -1.7040 2.7410 C.ar 1 LGD -0.0423
12 N1 3.7630 -1.1660 1.4740 N.ar 1 LGD -0.0981
13 C10 4.9610 -0.4810 0.9530 C.3 1 LGD 0.1092
14 C11 5.8860 -1.3490 0.0840 C.ar 1 LGD -0.1217
15 C12 5.7170 -2.7510 0.0230 C.ar 1 LGD -0.0704
16 C13 6.5790 -3.5130 -0.7770 C.ar 1 LGD -0.2242
17 C14 7.5900 -2.8580 -1.4920 C.ar 1 LGD 0.3824
18 N2 7.7710 -1.5260 -1.4400 N.ar 1 LGD -0.6471
19 C15 6.9460 -0.7740 -0.6710 C.ar 1 LGD 0.3138
20 C16 7.2320 0.7430 -0.6590 C.3 1 LGD 0.6138
21 F1 7.4200 1.2090 0.5950 F 1 LGD -0.2294
22 F2 6.2130 1.4490 -1.1960 F 1 LGD -0.2294
23 F3 8.3410 1.0790 -1.3590 F 1 LGD -0.2294
24 H1 0.6330 -2.3400 1.4720 H 1 LGD 0.1746
25 H2 1.0050 -3.2490 4.2340 H 1 LGD 0.1251
26 H3 2.6870 -3.3720 6.0940 H 1 LGD 0.1099
27 H4 4.9770 -2.4340 5.7740 H 1 LGD 0.1109
28 H5 5.6060 -1.3610 3.6050 H 1 LGD 0.1208
29 H6 4.6240 0.3870 0.3750 H 1 LGD 0.0819
30 H7 5.5360 -0.0860 1.7980 H 1 LGD 0.0819
31 H8 4.9360 -3.2560 0.5830 H 1 LGD 0.1674
32 H9 6.4660 -4.5910 -0.8410 H 1 LGD 0.1391
33 H10 8.2790 -3.4160 -2.1250 H 1 LGD 0.0157
@BOND
1 1 2 1
2 2 3 2
3 2 4 1
4 4 5 2
5 5 6 1
6 6 7 ar
7 7 8 ar
8 8 9 ar
9 9 10 ar
10 10 11 ar
11 6 11 ar
12 11 12 1
13 4 12 1
14 12 13 1
15 13 14 1
16 14 15 ar
17 15 16 ar
18 16 17 ar
19 17 18 ar
20 18 19 ar
21 14 19 ar
22 19 20 1
23 20 21 1
24 20 22 1
25 20 23 1
26 5 24 1
27 7 25 1
28 8 26 1
29 9 27 1
30 10 28 1
31 13 29 1
32 13 30 1
33 15 31 1
34 16 32 1
35 17 33 1