@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-02965621-01 SOURCE = Namiki1610 SOURCE_ID = NS-013335565-0000 MOLECULAR_FORMULA = C24H32N6O5 MOLECULAR_WEIGHT = 484.557 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 8 HOMO = -8.8774 LUMO = -0.2747 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -5.4415 LOGP = 2.6096 NOTE =@<TRIPOS>MOLECULEHTS1610-02965621-01 67 69 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -9.3607 -0.5246 0.9238 C.ar 1 LGD -0.0526 2 N1 -8.3961 -0.6879 0.0062 N.ar 1 LGD -0.0781 3 N2 -7.3110 -0.7455 0.7964 N.ar 1 LGD -0.0920 4 N3 -8.9612 -0.4820 2.2063 N.ar 1 LGD -0.0749 5 N4 -7.6262 -0.6341 2.1076 N.ar 1 LGD 0.0200 6 C2 -5.0303 0.2423 0.5230 C.2 1 LGD 0.3124 7 N5 -3.7094 0.0550 0.2077 N.am 1 LGD -0.2699 8 C3 -10.8043 -0.4124 0.5490 C.ar 1 LGD 0.0057 9 C4 -5.9516 -0.9520 0.2908 C.3 1 LGD 0.0001 10 C5 -2.6780 2.2879 -0.2208 C.2 1 LGD 0.2956 11 C6 -3.2749 -0.9984 -0.6336 C.ar 1 LGD -0.0266 12 O1 -11.8416 -0.1771 1.4366 O.co2 1 LGD -0.0493 13 C7 -2.6562 1.0169 0.6238 C.3 1 LGD 0.0390 14 C8 -3.5519 -0.9611 -2.0096 C.ar 1 LGD 0.0853 15 C9 -11.2912 -0.5373 -0.7486 C.ar 1 LGD -0.1617 16 N6 -3.0700 3.4265 0.4120 N.am 1 LGD -0.3693 17 C10 -13.0163 -0.1463 0.7041 C.ar 1 LGD -0.0325 18 C11 -12.7610 -0.3605 -0.6444 C.ar 1 LGD -0.2204 19 C12 -3.0640 -1.9883 -2.8307 C.ar 1 LGD -0.2531 20 C13 -2.5434 -2.0555 -0.0876 C.ar 1 LGD -0.0875 21 O2 -5.4497 1.3347 0.9986 O.2 1 LGD -0.3362 22 O3 -2.3219 2.2861 -1.4308 O.2 1 LGD -0.3852 23 C14 -3.0604 4.8058 -0.1070 C.3 1 LGD 0.1015 24 C15 -2.3289 -3.0560 -2.2884 C.ar 1 LGD 0.1071 25 C16 -2.0755 -3.0760 -0.9147 C.ar 1 LGD -0.1458 26 O4 -4.2740 0.1098 -2.5355 O.3 1 LGD -0.2105 27 O5 -1.8070 -4.1081 -3.0429 O.3 1 LGD -0.2102 28 C17 -2.5939 1.2360 2.1619 C.3 1 LGD -0.1670 29 C18 -14.3679 0.1119 1.3317 C.3 1 LGD -0.1379 30 C19 -1.6222 5.2440 -0.4565 C.3 1 LGD -0.2200 31 C20 -3.5740 5.7264 1.0180 C.3 1 LGD -0.2200 32 C21 -4.0122 4.9518 -1.3125 C.3 1 LGD -0.2200 33 C22 -5.3305 -0.2546 -3.4591 C.3 1 LGD -0.0684 34 C23 -2.3120 -4.2783 -4.3901 C.3 1 LGD -0.0657 35 C24 -2.3963 -0.0629 2.9579 C.3 1 LGD -0.2094 36 H1 -5.9807 -1.1373 -0.7806 H 1 LGD 0.1419 37 H2 -5.4980 -1.8041 0.7976 H 1 LGD 0.1419 38 H3 -1.6918 0.5852 0.3517 H 1 LGD 0.1122 39 H4 -10.7231 -0.7270 -1.6478 H 1 LGD 0.1684 40 H5 -3.3570 3.3161 1.3732 H 1 LGD 0.2204 41 H6 -13.4797 -0.3870 -1.4503 H 1 LGD 0.1626 42 H7 -3.2473 -1.9379 -3.8917 H 1 LGD 0.1443 43 H8 -2.3305 -2.0887 0.9695 H 1 LGD 0.1648 44 H9 -1.5045 -3.8879 -0.4881 H 1 LGD 0.1546 45 H10 -3.4956 1.7280 2.5223 H 1 LGD 0.0938 46 H11 -1.7546 1.8954 2.3830 H 1 LGD 0.0938 47 H12 -15.1573 -0.1934 0.6462 H 1 LGD 0.0959 48 H13 -14.4686 1.1748 1.5467 H 1 LGD 0.0959 49 H14 -14.4593 -0.4545 2.2578 H 1 LGD 0.0959 50 H15 -1.6068 6.2920 -0.7544 H 1 LGD 0.0846 51 H16 -1.2274 4.6521 -1.2807 H 1 LGD 0.0846 52 H17 -0.9675 5.1168 0.4055 H 1 LGD 0.0846 53 H18 -3.5774 6.7660 0.6908 H 1 LGD 0.0846 54 H19 -2.9355 5.6429 1.8976 H 1 LGD 0.0846 55 H20 -4.5891 5.4485 1.3014 H 1 LGD 0.0846 56 H21 -3.6572 4.3671 -2.1593 H 1 LGD 0.0846 57 H22 -4.0692 5.9946 -1.6236 H 1 LGD 0.0846 58 H23 -5.0127 4.6099 -1.0486 H 1 LGD 0.0846 59 H24 -4.9058 -0.6099 -4.3973 H 1 LGD 0.0844 60 H25 -5.9392 0.6268 -3.6600 H 1 LGD 0.0844 61 H26 -5.9587 -1.0305 -3.0208 H 1 LGD 0.0844 62 H27 -3.3977 -4.3783 -4.3676 H 1 LGD 0.0849 63 H28 -1.8775 -5.1828 -4.8157 H 1 LGD 0.0849 64 H29 -2.0250 -3.4254 -5.0058 H 1 LGD 0.0849 65 H30 -3.2457 -0.7305 2.8183 H 1 LGD 0.0806 66 H31 -2.3143 0.1694 4.0190 H 1 LGD 0.0806 67 H32 -1.4831 -0.5639 2.6394 H 1 LGD 0.0806@<TRIPOS>BOND1 1 2 2 2 1 4 1 3 1 8 1 4 2 3 1 5 3 5 1 6 3 9 1 7 4 5 2 8 6 7 am 9 6 9 1 10 6 21 2 11 7 11 1 12 7 13 1 13 8 12 1 14 8 15 2 15 10 13 1 16 10 16 am 17 10 22 2 18 11 14 ar 19 11 20 ar 20 12 17 1 21 13 28 1 22 14 19 ar 23 14 26 1 24 15 18 1 25 16 23 1 26 17 18 2 27 17 29 1 28 19 24 ar 29 20 25 ar 30 23 30 1 31 23 31 1 32 23 32 1 33 24 25 ar 34 24 27 1 35 26 33 1 36 27 34 1 37 28 35 1 38 9 36 1 39 9 37 1 40 13 38 1 41 15 39 1 42 16 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 25 44 1 47 28 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 30 52 1 55 31 53 1 56 31 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 61 33 59 1 62 33 60 1 63 33 61 1 64 34 62 1 65 34 63 1 66 34 64 1 67 35 65 1 68 35 66 1 69 35 67 1