@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2210-00868726-01 SOURCE = Kishida2210 IDNUMBER = D524-2828 SALTDATA = - SUPPLIER = ChemDiv SOURCE_ID = KS122-1023438 LIB = 1 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 = -9.2594 LUMO = -0.5275 mLOGS = -3.595 mLOGD = 1.954 mLOGPA = -5.477@<TRIPOS>MOLECULEKSH2210-00868726-01 49 51 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 0.1360 -1.9030 0.6300 N.ar 1 LGD -0.0206 2 C1 0.5430 -1.0970 1.6310 C.ar 1 LGD 0.6783 3 C2 2.2690 -1.5770 0.6080 C.ar 1 LGD 0.7131 4 N2 1.8260 -0.8520 1.6930 N.ar 1 LGD -0.7598 5 N3 1.2910 -2.2160 -0.0260 N.ar 1 LGD -0.5686 6 C3 -1.1670 -2.2530 0.4200 C.2 1 LGD 0.6482 7 C4 -2.0680 -1.6270 1.4320 C.2 1 LGD -0.2821 8 N4 3.6160 -1.6760 0.2180 N.am 1 LGD -0.4728 9 N5 -0.2690 -0.5200 2.5860 N.pl3 1 LGD -0.7310 10 C5 -1.6530 -0.7920 2.4930 C.2 1 LGD 0.1718 11 C6 4.0660 -2.2250 -0.9960 C.2 1 LGD 0.7013 12 C7 4.6390 -1.1520 1.1580 C.3 1 LGD 0.1536 13 O1 -1.5230 -2.9860 -0.4880 O.2 1 LGD -0.5491 14 O2 5.1650 -2.7420 -1.1070 O.2 1 LGD -0.5581 15 C8 -3.5480 -1.9550 1.2640 C.3 1 LGD -0.0147 16 C9 4.8070 0.3590 1.0460 C.ar 1 LGD -0.1086 17 C10 -2.6200 -0.2060 3.4970 C.3 1 LGD -0.0553 18 C11 3.2010 -2.0020 -2.2450 C.3 1 LGD -0.1674 19 C12 5.3160 0.9280 -0.1370 C.ar 1 LGD -0.1066 20 C13 4.4470 1.1970 2.1180 C.ar 1 LGD -0.1066 21 C14 -3.9250 -3.2930 1.9440 C.3 1 LGD -0.0764 22 C15 -5.4290 -3.6210 1.7900 C.3 1 LGD -0.0779 23 C16 -5.8040 -4.9610 2.4590 C.3 1 LGD -0.0905 24 C17 5.4580 2.3200 -0.2490 C.ar 1 LGD -0.1361 25 C18 4.5910 2.5900 2.0060 C.ar 1 LGD -0.1361 26 C19 5.0950 3.1520 0.8220 C.ar 1 LGD -0.1243 27 H1 0.1110 0.0690 3.3130 H 1 LGD 0.4898 28 H2 4.3570 -1.4200 2.1840 H 1 LGD 0.0742 29 H3 5.6090 -1.6270 0.9700 H 1 LGD 0.0742 30 H4 -4.1880 -1.1540 1.6510 H 1 LGD 0.0528 31 H5 -3.8000 -2.0170 0.1970 H 1 LGD 0.0528 32 H6 -3.2760 0.5370 3.0270 H 1 LGD 0.0646 33 H7 -3.2470 -0.9820 3.9530 H 1 LGD 0.0646 34 H8 -2.0850 0.2990 4.3110 H 1 LGD 0.0646 35 H9 2.6590 -1.0500 -2.1770 H 1 LGD 0.0710 36 H10 3.8360 -1.9680 -3.1390 H 1 LGD 0.0710 37 H11 2.4800 -2.8200 -2.3620 H 1 LGD 0.0710 38 H12 5.5980 0.2910 -0.9710 H 1 LGD 0.1351 39 H13 4.0520 0.7710 3.0360 H 1 LGD 0.1351 40 H14 -3.3290 -4.1050 1.5060 H 1 LGD 0.0443 41 H15 -3.6680 -3.2480 3.0100 H 1 LGD 0.0443 42 H16 -6.0290 -2.8160 2.2350 H 1 LGD 0.0380 43 H17 -5.6900 -3.6650 0.7250 H 1 LGD 0.0380 44 H18 -6.8740 -5.1690 2.3270 H 1 LGD 0.0337 45 H19 -5.2380 -5.7900 2.0150 H 1 LGD 0.0337 46 H20 -5.5920 -4.9330 3.5350 H 1 LGD 0.0337 47 H21 5.8480 2.7540 -1.1650 H 1 LGD 0.1302 48 H22 4.3090 3.2330 2.8350 H 1 LGD 0.1302 49 H23 5.2030 4.2290 0.7350 H 1 LGD 0.1294@<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