@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-05544323-02 SOURCE = Namiki2204 SOURCE_ID = NS-022301254-0000 MOLECULAR_FORMULA = C14H22N2O2 MOLECULAR_WEIGHT = 250.342 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 2 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 45.4700 HOMO = -9.0455 LUMO = 0.5576 mLOGS = -2.687 mLOGD = 2.206 mLOGPA = -5.101@<TRIPOS>MOLECULEHTS2204-05544323-02 40 41 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 -0.5329 -4.6040 0.5478 C.3 1 LGD 0.0323 2 N1 -1.3080 -3.7779 -0.3903 N.ar 1 LGD -0.0548 3 C2 -1.8808 -4.2862 -1.5552 C.ar 1 LGD -0.1283 4 C3 -2.5088 -3.2436 -2.1716 C.ar 1 LGD -0.2159 5 C4 -2.3190 -2.0804 -1.4013 C.ar 1 LGD -0.1598 6 C5 -1.5513 -2.3929 -0.3003 C.ar 1 LGD -0.1606 7 C6 -1.1031 -1.5395 0.8567 C.2 1 LGD 0.7259 8 O1 -0.7245 -2.0505 1.8983 O.2 1 LGD -0.6036 9 N2 -1.1110 -0.1360 0.7156 N.am 1 LGD -0.5074 10 C7 -0.9795 0.7031 1.9317 C.3 1 LGD 0.1127 11 C8 0.4891 1.0767 2.2353 C.3 1 LGD -0.0958 12 C9 1.0411 2.2381 1.3761 C.3 1 LGD -0.0700 13 C10 0.9525 2.0010 -0.1625 C.3 1 LGD -0.0530 14 C11 1.7595 3.0798 -0.9558 C.3 1 LGD -0.0713 15 C12 3.2888 3.0863 -0.6920 C.3 1 LGD 0.1379 16 O2 3.8669 1.8189 -0.9940 O.3 1 LGD -0.6015 17 C13 -0.5342 1.9887 -0.6357 C.3 1 LGD -0.0867 18 C14 -1.1990 0.5869 -0.5794 C.3 1 LGD 0.1173 19 H1 0.4499 -4.1463 0.7156 H 1 LGD 0.0571 20 H2 -1.0719 -4.6804 1.5002 H 1 LGD 0.0571 21 H3 -0.3942 -5.6091 0.1304 H 1 LGD 0.0571 22 H4 -1.8062 -5.3293 -1.8339 H 1 LGD 0.1694 23 H5 -3.0775 -3.2997 -3.0930 H 1 LGD 0.1481 24 H6 -2.7668 -1.1298 -1.6524 H 1 LGD 0.1484 25 H7 -1.5907 1.6088 1.8338 H 1 LGD 0.0514 26 H8 -1.3837 0.1507 2.7894 H 1 LGD 0.0514 27 H9 0.5635 1.3673 3.2908 H 1 LGD 0.0510 28 H10 1.1273 0.1917 2.1141 H 1 LGD 0.0510 29 H11 0.5110 3.1639 1.6356 H 1 LGD 0.0344 30 H12 2.0838 2.3913 1.6752 H 1 LGD 0.0344 31 H13 1.3928 1.0214 -0.3909 H 1 LGD 0.0725 32 H14 1.6063 2.9287 -2.0323 H 1 LGD 0.0442 33 H15 1.3573 4.0748 -0.7257 H 1 LGD 0.0442 34 H16 3.7509 3.8591 -1.3187 H 1 LGD 0.0170 35 H17 3.4921 3.3535 0.3515 H 1 LGD 0.0170 36 H18 4.8162 1.8764 -0.7878 H 1 LGD 0.4021 37 H19 -1.1245 2.7151 -0.0628 H 1 LGD 0.0436 38 H20 -0.5935 2.3279 -1.6778 H 1 LGD 0.0436 39 H21 -2.2583 0.7215 -0.8278 H 1 LGD 0.0438 40 H22 -0.7296 -0.0279 -1.3571 H 1 LGD 0.0438@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 2 6 1 7 6 7 1 8 7 8 2 9 7 9 am 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 13 17 1 18 17 18 1 19 9 18 1 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1