@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-06056511-01 SOURCE = Namiki2204 SOURCE_ID = NS-023813307-0000 MOLECULAR_FORMULA = C19H23N5O2 MOLECULAR_WEIGHT = 353.426 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 80.1200 HOMO = -9.2490 LUMO = -0.5299 mLOGS = -2.757 mLOGD = 1.542 mLOGPA = -5.322@<TRIPOS>MOLECULEHTS2204-06056511-01 49 51 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 2.3110 -1.1080 -0.1080 N.ar 1 LGD -0.0194 2 C1 2.1190 -2.4400 -0.1970 C.ar 1 LGD 0.6785 3 C2 0.6840 -1.6200 -1.4300 C.ar 1 LGD 0.7091 4 N2 1.1480 -2.8350 -0.9790 N.ar 1 LGD -0.7680 5 N3 1.3530 -0.5860 -0.9270 N.ar 1 LGD -0.5533 6 C3 3.2770 -0.5310 0.6630 C.2 1 LGD 0.6482 7 C4 4.0840 -1.5580 1.3860 C.2 1 LGD -0.2819 8 N4 -0.4060 -1.4390 -2.2990 N.am 1 LGD -0.4693 9 N5 2.8510 -3.4070 0.4620 N.pl3 1 LGD -0.7309 10 C5 3.8950 -2.9550 1.2990 C.2 1 LGD 0.1718 11 C6 -0.9650 -2.4620 -3.0830 C.2 1 LGD 0.6967 12 C7 -1.0580 -0.1020 -2.3370 C.3 1 LGD 0.1573 13 O1 3.4430 0.6760 0.7320 O.2 1 LGD -0.5498 14 O2 -2.1310 -2.4470 -3.4410 O.2 1 LGD -0.5638 15 C8 5.1990 -0.9980 2.2610 C.3 1 LGD -0.0147 16 C9 -1.7870 0.2360 -1.0410 C.ar 1 LGD -0.1206 17 C10 4.7580 -3.9430 2.0510 C.3 1 LGD -0.0555 18 C11 -0.0140 -3.5440 -3.6170 C.3 1 LGD -0.1632 19 C12 -1.2970 1.2460 -0.1910 C.ar 1 LGD -0.1028 20 C13 -2.9530 -0.4640 -0.6790 C.ar 1 LGD -0.1028 21 C14 6.4920 -0.7440 1.4470 C.3 1 LGD -0.0763 22 C15 7.6350 -0.1800 2.3230 C.3 1 LGD -0.0779 23 C16 8.9220 0.0660 1.5070 C.3 1 LGD -0.0906 24 C17 -1.9620 1.5480 1.0080 C.ar 1 LGD -0.1393 25 C18 -3.6180 -0.1610 0.5200 C.ar 1 LGD -0.1393 26 C19 -3.1230 0.8450 1.3640 C.ar 1 LGD -0.1236 27 H1 2.6470 -4.3890 0.3450 H 1 LGD 0.4897 28 H2 -0.2960 0.6610 -2.5430 H 1 LGD 0.0730 29 H3 -1.7730 -0.0560 -3.1680 H 1 LGD 0.0730 30 H4 4.8800 -0.0550 2.7220 H 1 LGD 0.0535 31 H5 5.4220 -1.6570 3.1080 H 1 LGD 0.0535 32 H6 4.5270 -4.9730 1.7540 H 1 LGD 0.0647 33 H7 5.8250 -3.7790 1.8540 H 1 LGD 0.0647 34 H8 4.5910 -3.8700 3.1330 H 1 LGD 0.0647 35 H9 0.0540 -4.3770 -2.9070 H 1 LGD 0.0670 36 H10 -0.3900 -3.9320 -4.5730 H 1 LGD 0.0670 37 H11 0.9880 -3.1310 -3.7880 H 1 LGD 0.0670 38 H12 -0.3970 1.7950 -0.4570 H 1 LGD 0.1444 39 H13 -3.3430 -1.2440 -1.3250 H 1 LGD 0.1444 40 H14 6.8200 -1.6820 0.9800 H 1 LGD 0.0434 41 H15 6.2770 -0.0410 0.6330 H 1 LGD 0.0434 42 H16 7.3150 0.7640 2.7840 H 1 LGD 0.0385 43 H17 7.8540 -0.8790 3.1410 H 1 LGD 0.0385 44 H18 8.7400 0.7830 0.6970 H 1 LGD 0.0336 45 H19 9.7140 0.4700 2.1510 H 1 LGD 0.0336 46 H20 9.2870 -0.8700 1.0640 H 1 LGD 0.0336 47 H21 -1.5760 2.3260 1.6610 H 1 LGD 0.1312 48 H22 -4.5170 -0.7060 0.7940 H 1 LGD 0.1312 49 H23 -3.6370 1.0780 2.2920 H 1 LGD 0.1278@<TRIPOS>BOND1 1 2 1 2 3 5 2 3 2 4 2 4 1 5 1 5 1 6 1 6 6 7 1 7 3 8 1 8 2 9 1 9 7 10 2 10 8 11 am 11 8 12 1 12 6 13 2 13 11 14 2 14 7 15 1 15 12 16 1 16 10 17 1 17 11 18 1 18 16 19 ar 19 16 20 ar 20 15 21 1 21 21 22 1 22 22 23 1 23 19 24 ar 24 20 25 ar 25 25 26 ar 26 3 4 1 27 9 10 1 28 24 26 ar 29 9 27 1 30 12 28 1 31 12 29 1 32 15 30 1 33 15 31 1 34 17 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 25 48 1 51 26 49 1