@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-06383972-01 SOURCE = Namiki2204 SOURCE_ID = NS-024170209-0000 MOLECULAR_FORMULA = C22H23N4O2F MOLECULAR_WEIGHT = 394.450 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 73.8000 HOMO = -8.6010 LUMO = -0.5430 mLOGS = -3.773 mLOGD = 2.152 mLOGPA = -5.578@<TRIPOS>MOLECULEHTS2204-06383972-01 52 54 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 0.0720 -0.9950 0.2440 N.am 1 LGD -0.4185 2 C1 -0.6850 -0.2800 -0.7040 C.2 1 LGD 0.7370 3 C2 0.9180 -2.0470 -0.1330 C.2 1 LGD 0.7228 4 N2 -0.6550 -0.5680 -1.9980 N.2 1 LGD -0.6909 5 C3 0.9010 -2.3370 -1.5770 C.2 1 LGD -0.3625 6 C4 0.1280 -1.6030 -2.4420 C.2 1 LGD 0.2298 7 N3 -1.4210 0.8180 -0.2930 N.pl3 1 LGD -0.7189 8 C5 0.9640 0.5000 1.9900 C.2 1 LGD 0.6473 9 C6 -0.0090 -0.6370 1.6850 C.3 1 LGD -0.0015 10 N4 2.3140 0.1720 2.0580 N.am 1 LGD -0.4710 11 C7 3.3720 1.0160 2.3930 C.ar 1 LGD 0.0565 12 C8 4.6670 0.6670 1.9370 C.ar 1 LGD -0.0965 13 C9 -4.2680 1.8100 -2.4910 C.ar 1 LGD -0.0528 14 O1 1.6140 -2.6670 0.6530 O.2 1 LGD -0.6365 15 C10 -2.4150 1.5600 -0.9070 C.ar 1 LGD 0.1741 16 C11 -3.2610 1.0230 -1.8980 C.ar 1 LGD -0.1401 17 C12 -4.4390 3.1520 -2.0790 C.ar 1 LGD -0.0985 18 C13 5.7680 1.4840 2.2620 C.ar 1 LGD -0.1431 19 O2 0.5720 1.6480 2.1100 O.2 1 LGD -0.5854 20 C14 3.2160 2.1640 3.2060 C.ar 1 LGD -0.1182 21 C15 -3.6080 3.6770 -1.0720 C.ar 1 LGD -0.0983 22 C16 5.5910 2.6300 3.0460 C.ar 1 LGD 0.1078 23 C17 -2.6080 2.8860 -0.4870 C.ar 1 LGD -0.1763 24 C18 4.3200 2.9690 3.5240 C.ar 1 LGD -0.1492 25 F1 6.6520 3.4040 3.3550 F 1 LGD -0.1412 26 C19 0.1590 -1.9440 -3.9100 C.3 1 LGD -0.0509 27 C20 4.8900 -0.5800 1.0830 C.3 1 LGD -0.0535 28 C21 -5.1610 1.1950 -3.5660 C.3 1 LGD -0.0449 29 C22 -5.5150 4.0380 -2.7000 C.3 1 LGD -0.0423 30 H1 1.5340 -3.1510 -1.9140 H 1 LGD 0.1647 31 H2 -1.0960 1.2150 0.5770 H 1 LGD 0.4547 32 H3 0.2500 -1.5000 2.3120 H 1 LGD 0.0989 33 H4 -1.0270 -0.3270 1.9500 H 1 LGD 0.0989 34 H5 2.5610 -0.7520 1.7330 H 1 LGD 0.3430 35 H6 -3.1540 -0.0130 -2.2030 H 1 LGD 0.1507 36 H7 6.7630 1.2300 1.9070 H 1 LGD 0.1487 37 H8 2.2520 2.4320 3.6260 H 1 LGD 0.1582 38 H9 -3.7350 4.7030 -0.7400 H 1 LGD 0.1363 39 H10 -1.9760 3.3090 0.2890 H 1 LGD 0.1397 40 H11 4.1900 3.8490 4.1480 H 1 LGD 0.1501 41 H12 -0.3700 -2.8860 -4.1030 H 1 LGD 0.0582 42 H13 -0.3210 -1.1620 -4.5120 H 1 LGD 0.0582 43 H14 1.1890 -2.0540 -4.2700 H 1 LGD 0.0582 44 H15 4.6120 -1.4880 1.6330 H 1 LGD 0.0487 45 H16 4.2880 -0.5430 0.1660 H 1 LGD 0.0487 46 H17 5.9400 -0.6860 0.7830 H 1 LGD 0.0487 47 H18 -5.0350 1.7130 -4.5250 H 1 LGD 0.0430 48 H19 -4.9270 0.1360 -3.7310 H 1 LGD 0.0430 49 H20 -6.2190 1.2560 -3.2830 H 1 LGD 0.0430 50 H21 -5.4760 5.0610 -2.3060 H 1 LGD 0.0407 51 H22 -5.3940 4.1010 -3.7890 H 1 LGD 0.0407 52 H23 -6.5170 3.6430 -2.4920 H 1 LGD 0.0407@<TRIPOS>BOND1 1 2 1 2 1 3 am 3 2 4 2 4 3 5 1 5 5 6 2 6 2 7 1 7 8 9 1 8 1 9 1 9 8 10 am 10 10 11 1 11 11 12 ar 12 13 16 ar 13 3 14 2 14 7 15 1 15 15 16 ar 16 17 21 ar 17 12 18 ar 18 8 19 2 19 11 20 ar 20 21 23 ar 21 22 24 ar 22 15 23 ar 23 20 24 ar 24 22 25 1 25 6 26 1 26 12 27 1 27 13 28 1 28 17 29 1 29 4 6 1 30 13 17 ar 31 18 22 ar 32 5 30 1 33 7 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 16 35 1 38 18 36 1 39 20 37 1 40 21 38 1 41 23 39 1 42 24 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 29 52 1