@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2210-02044119-01 SOURCE = Kishida2210 IDNUMBER = 45897561 SALTDATA = - SUPPLIER = ChemBridge SOURCE_ID = KS131-3718563 LIB = 1 MOLECULAR_FORMULA = C20H28N2O3 MOLECULAR_WEIGHT = 344.455 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 60.8500 HOMO = -8.3717 LUMO = -0.3489 mLOGS = -1.835 mLOGD = 0.330 mLOGPA = -4.100@<TRIPOS>MOLECULEKSH2210-02044119-01 53 55 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 4.3120 -24.3580 2.6380 N.am 1 LGD -0.5038 2 C1 6.9860 -18.1970 1.4210 C.ar 1 LGD -0.1053 3 N2 4.9180 -19.5720 1.8350 N.4 1 LGD -0.6580 4 C2 5.0040 -25.1050 3.5680 C.2 1 LGD 0.7028 5 C3 5.8270 -18.5150 2.3700 C.3 1 LGD 0.0293 6 C4 5.0820 -17.2030 2.7030 C.2 1 LGD 0.8765 7 C5 3.7720 -23.0100 2.9200 C.3 1 LGD 0.1121 8 C6 8.3140 -18.2380 1.8870 C.ar 1 LGD -0.1146 9 C7 6.7380 -17.8690 0.0740 C.ar 1 LGD -0.1146 10 O1 5.4500 -24.6760 4.6180 O.2 1 LGD -0.6106 11 C8 3.7290 -19.8230 2.6940 C.3 1 LGD 0.1234 12 C9 5.6330 -20.8280 1.4790 C.3 1 LGD 0.1234 13 O2 4.4690 -16.5410 1.8840 O.co2 1 LGD -0.7687 14 C10 9.3840 -17.9560 1.0200 C.ar 1 LGD -0.0721 15 C11 7.8020 -17.5910 -0.8010 C.ar 1 LGD -0.0721 16 C12 9.1230 -17.6340 -0.3230 C.ar 1 LGD -0.1175 17 O3 5.1410 -16.8420 4.0070 O.co2 1 LGD -0.7687 18 C13 3.4370 -22.1620 1.6540 C.3 1 LGD -0.0832 19 C14 3.7380 -25.1850 1.5720 C.3 1 LGD 0.0903 20 C15 2.7480 -20.8300 2.0440 C.3 1 LGD -0.0979 21 C16 4.6950 -21.8530 0.7980 C.3 1 LGD -0.0979 22 C17 5.0780 -26.5560 3.1150 C.3 1 LGD -0.1609 23 C18 4.0720 -26.6450 1.9440 C.3 1 LGD -0.0992 24 C19 10.8190 -18.0060 1.5250 C.3 1 LGD -0.0481 25 C20 7.5220 -17.2410 -2.2560 C.3 1 LGD -0.0481 26 H1 6.2570 -18.8850 3.3090 H 1 LGD 0.1003 27 H2 2.8590 -23.1320 3.5160 H 1 LGD 0.0553 28 H3 4.4950 -22.4680 3.5430 H 1 LGD 0.0553 29 H4 8.5150 -18.4930 2.9240 H 1 LGD 0.1382 30 H5 5.7160 -17.8340 -0.2940 H 1 LGD 0.1382 31 H6 3.1800 -18.8900 2.8710 H 1 LGD 0.1063 32 H7 4.0520 -20.2090 3.6690 H 1 LGD 0.1063 33 H8 6.4580 -20.6170 0.7880 H 1 LGD 0.1063 34 H9 6.0660 -21.2770 2.3820 H 1 LGD 0.1063 35 H10 9.9480 -17.4190 -0.9960 H 1 LGD 0.1352 36 H11 2.7280 -22.7260 1.0350 H 1 LGD 0.0673 37 H12 2.6520 -25.0390 1.5130 H 1 LGD 0.0449 38 H13 4.2010 -24.9200 0.6130 H 1 LGD 0.0449 39 H14 1.9120 -21.0240 2.7270 H 1 LGD 0.0699 40 H15 2.3170 -20.3730 1.1440 H 1 LGD 0.0699 41 H16 4.3760 -21.4490 -0.1720 H 1 LGD 0.0699 42 H17 5.2520 -22.7720 0.5830 H 1 LGD 0.0699 43 H18 6.0960 -26.7810 2.7740 H 1 LGD 0.0831 44 H19 4.8050 -27.2330 3.9340 H 1 LGD 0.0831 45 H20 3.1610 -27.1610 2.2730 H 1 LGD 0.0586 46 H21 4.4910 -27.1940 1.0910 H 1 LGD 0.0586 47 H22 10.8650 -17.9390 2.6190 H 1 LGD 0.0447 48 H23 11.3040 -18.9430 1.2250 H 1 LGD 0.0447 49 H24 11.4100 -17.1760 1.1180 H 1 LGD 0.0447 50 H25 7.3820 -16.1600 -2.3760 H 1 LGD 0.0447 51 H26 8.3510 -17.5480 -2.9070 H 1 LGD 0.0447 52 H27 6.6150 -17.7410 -2.6180 H 1 LGD 0.0447 53 H28 4.7431 -19.0492 1.0006 H 1 LGD 0.4475@<TRIPOS>BOND1 2 5 1 2 3 12 1 3 1 4 am 4 3 5 1 5 5 6 1 6 1 7 1 7 2 8 ar 8 2 9 ar 9 4 10 2 10 11 20 1 11 12 21 1 12 6 13 2 13 8 14 ar 14 9 15 ar 15 15 16 ar 16 6 17 1 17 7 18 1 18 1 19 1 19 18 20 1 20 18 21 1 21 4 22 1 22 19 23 1 23 14 24 1 24 15 25 1 25 22 23 1 26 3 11 1 27 14 16 ar 28 5 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 9 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 55 3 53 1