@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2210-02302345-01 SOURCE = Kishida2210 IDNUMBER = P574-5536 SALTDATA = - SUPPLIER = ChemDiv SOURCE_ID = KS151-4679820 LIB = 1 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 = -8.5970 LUMO = -0.5401 mLOGS = -3.455 mLOGD = 2.042 mLOGPA = -5.545@<TRIPOS>MOLECULEKSH2210-02302345-01 52 54 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 1.3680 -0.9140 -0.0430 N.am 1 LGD -0.4249 2 C1 2.2790 -0.1590 -0.8080 C.2 1 LGD 0.7360 3 C2 1.8000 -1.7600 0.9880 C.2 1 LGD 0.7185 4 N2 3.5880 -0.2070 -0.6020 N.2 1 LGD -0.6947 5 C3 3.2610 -1.7910 1.1620 C.2 1 LGD -0.3661 6 C4 4.0890 -1.0290 0.3750 C.2 1 LGD 0.2305 7 N3 1.7900 0.7300 -1.7510 N.pl3 1 LGD -0.7163 8 C5 -0.6350 0.5030 0.2410 C.2 1 LGD 0.6440 9 C6 -0.0920 -0.8120 -0.3170 C.3 1 LGD -0.0030 10 N4 -0.5610 0.6850 1.6180 N.am 1 LGD -0.4685 11 C7 -0.9890 1.8000 2.3370 C.ar 1 LGD 0.0529 12 C8 -0.3440 2.0860 3.5650 C.ar 1 LGD -0.0951 13 C9 2.3040 3.5350 -4.0950 C.ar 1 LGD -0.0488 14 O1 1.0430 -2.4090 1.6900 O.2 1 LGD -0.6272 15 C10 2.4020 1.5180 -2.7110 C.ar 1 LGD 0.1710 16 C11 1.7440 2.6900 -3.1180 C.ar 1 LGD -0.1698 17 C12 3.5430 3.1940 -4.6830 C.ar 1 LGD -0.0969 18 C13 -0.7480 3.2000 4.3240 C.ar 1 LGD -0.1432 19 O2 -1.0500 1.3750 -0.5020 O.2 1 LGD -0.5848 20 C14 -2.0630 2.6180 1.9140 C.ar 1 LGD -0.1141 21 C15 4.1900 2.0070 -4.2910 C.ar 1 LGD -0.1055 22 C16 -1.7970 4.0160 3.8790 C.ar 1 LGD 0.1101 23 C17 3.6240 1.1710 -3.3170 C.ar 1 LGD -0.1417 24 C18 -2.4590 3.7240 2.6810 C.ar 1 LGD -0.1500 25 F1 -2.1780 5.0800 4.6150 F 1 LGD -0.1401 26 C19 5.5760 -1.0970 0.6100 C.3 1 LGD -0.0511 27 C20 0.8070 1.2150 4.0690 C.3 1 LGD -0.0535 28 C21 1.5600 4.8050 -4.5010 C.3 1 LGD -0.0457 29 C22 4.1870 4.0820 -5.7450 C.3 1 LGD -0.0424 30 H1 3.6430 -2.4370 1.9450 H 1 LGD 0.1648 31 H2 0.8140 0.9520 -1.6180 H 1 LGD 0.4512 32 H3 -0.6380 -1.6410 0.1490 H 1 LGD 0.1036 33 H4 -0.2760 -0.8510 -1.3980 H 1 LGD 0.1036 34 H5 -0.0240 -0.0030 2.1270 H 1 LGD 0.3366 35 H6 0.7920 2.9520 -2.6630 H 1 LGD 0.1416 36 H7 -0.2500 3.4360 5.2600 H 1 LGD 0.1492 37 H8 -2.6190 2.3960 1.0100 H 1 LGD 0.1590 38 H9 5.1350 1.7260 -4.7460 H 1 LGD 0.1355 39 H10 4.1360 0.2500 -3.0580 H 1 LGD 0.1525 40 H11 -3.2840 4.3490 2.3490 H 1 LGD 0.1507 41 H12 5.8240 -0.8200 1.6430 H 1 LGD 0.0582 42 H13 5.9550 -2.1110 0.4310 H 1 LGD 0.0582 43 H14 6.1200 -0.4150 -0.0570 H 1 LGD 0.0582 44 H15 1.1620 1.5410 5.0540 H 1 LGD 0.0480 45 H16 0.4980 0.1660 4.1630 H 1 LGD 0.0480 46 H17 1.6600 1.2560 3.3790 H 1 LGD 0.0480 47 H18 0.6030 4.9020 -3.9720 H 1 LGD 0.0438 48 H19 2.1540 5.6990 -4.2730 H 1 LGD 0.0438 49 H20 1.3410 4.8070 -5.5760 H 1 LGD 0.0438 50 H21 3.5630 4.1340 -6.6450 H 1 LGD 0.0407 51 H22 4.3310 5.1040 -5.3720 H 1 LGD 0.0407 52 H23 5.1720 3.7040 -6.0480 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