@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-05544323-01 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>MOLECULEHTS2204-05544323-01 40 41 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 3.0810 -0.1940 0.3160 C.3 1 LGD 0.0317 2 N1 2.3080 0.6310 -0.6260 N.ar 1 LGD -0.0557 3 C2 1.7390 0.1240 -1.7930 C.ar 1 LGD -0.1276 4 C3 1.1060 1.1670 -2.4040 C.ar 1 LGD -0.2169 5 C4 1.2890 2.3270 -1.6280 C.ar 1 LGD -0.1605 6 C5 2.0600 2.0160 -0.5290 C.ar 1 LGD -0.1620 7 C6 2.5100 2.8740 0.6280 C.2 1 LGD 0.7235 8 O1 2.8940 2.3670 1.6700 O.2 1 LGD -0.6029 9 N2 2.5000 4.2790 0.4840 N.am 1 LGD -0.5066 10 C7 2.6530 5.1180 1.6980 C.3 1 LGD 0.1130 11 C8 4.1270 5.4900 1.9810 C.3 1 LGD -0.0954 12 C9 4.6540 6.6690 1.1270 C.3 1 LGD -0.0729 13 C10 4.5390 6.4900 -0.4140 C.3 1 LGD -0.0503 14 C11 5.4470 5.3340 -0.9450 C.3 1 LGD -0.0680 15 C12 5.5360 5.2540 -2.4900 C.3 1 LGD 0.1356 16 O2 6.1150 6.4400 -3.0300 O.3 1 LGD -0.6067 17 C13 3.0500 6.4110 -0.8770 C.3 1 LGD -0.0828 18 C14 2.3910 5.0030 -0.8100 C.3 1 LGD 0.1171 19 H1 4.0630 0.2650 0.4890 H 1 LGD 0.0572 20 H2 2.5390 -0.2710 1.2670 H 1 LGD 0.0572 21 H3 3.2240 -1.2000 -0.0990 H 1 LGD 0.0572 22 H4 1.8180 -0.9180 -2.0770 H 1 LGD 0.1704 23 H5 0.5370 1.1120 -3.3250 H 1 LGD 0.1484 24 H6 0.8360 3.2760 -1.8740 H 1 LGD 0.1488 25 H7 2.0410 6.0250 1.6100 H 1 LGD 0.0522 26 H8 2.2600 4.5670 2.5620 H 1 LGD 0.0522 27 H9 4.2160 5.7710 3.0380 H 1 LGD 0.0492 28 H10 4.7660 4.6070 1.8460 H 1 LGD 0.0492 29 H11 4.1170 7.5810 1.4190 H 1 LGD 0.0376 30 H12 5.7050 6.8470 1.3880 H 1 LGD 0.0376 31 H13 4.9360 7.4220 -0.8370 H 1 LGD 0.0563 32 H14 6.4620 5.4590 -0.5450 H 1 LGD 0.0518 33 H15 5.0920 4.3680 -0.5630 H 1 LGD 0.0518 34 H16 6.1500 4.3860 -2.7630 H 1 LGD 0.0178 35 H17 4.5370 5.0970 -2.9150 H 1 LGD 0.0178 36 H18 6.1890 6.3230 -3.9940 H 1 LGD 0.4019 37 H19 2.4480 7.1290 -0.3070 H 1 LGD 0.0455 38 H20 2.9930 6.7550 -1.9170 H 1 LGD 0.0455 39 H21 1.3280 5.1370 -1.0400 H 1 LGD 0.0409 40 H22 2.8410 4.3860 -1.5960 H 1 LGD 0.0409@<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