@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-05419679-02 SOURCE = Namiki1710 SOURCE_ID = NS-022309747-0000 MOLECULAR_FORMULA = C16H21N3O2 MOLECULAR_WEIGHT = 287.363 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 71.0900 HOMO = -9.8964 LUMO = -0.2883 LOGP = 2.466 LOGS = -3.639@<TRIPOS>MOLECULEHTS1710-05419679-02 42 44 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 2.4149 3.0848 0.1444 C.3 1 LGD -0.1101 2 C2 1.7388 1.7069 0.3923 C.3 1 LGD 0.1059 3 C3 2.2216 0.7162 -0.7060 C.3 1 LGD -0.1101 4 N1 2.2365 1.2114 1.6885 N.am 1 LGD -0.5672 5 C4 1.5737 1.4022 2.8915 C.2 1 LGD 0.6956 6 O1 2.2089 1.2094 3.9112 O.2 1 LGD -0.6577 7 C5 0.1011 1.8299 2.9355 C.3 1 LGD -0.1502 8 C6 -0.3392 2.5754 1.6567 C.3 1 LGD -0.0948 9 C7 0.1756 1.8499 0.3895 C.3 1 LGD 0.0997 10 N2 -0.4697 0.5271 0.3296 N.am 1 LGD -0.5583 11 C8 -1.4781 0.2085 -0.5648 C.2 1 LGD 0.7010 12 O2 -1.8663 1.0265 -1.3814 O.2 1 LGD -0.6182 13 C9 -2.0642 -1.1718 -0.4936 C.3 1 LGD -0.2602 14 C10 -3.5668 -1.3205 -0.5070 C.3 1 LGD -0.0950 15 C11 -2.8015 -1.5660 0.7645 C.3 1 LGD -0.0950 16 C12 -1.1681 -2.1175 -1.2269 C.ar 1 LGD 0.4285 17 C13 -1.2877 -2.2877 -2.6190 C.ar 1 LGD -0.2271 18 C14 -0.4299 -3.1864 -3.2708 C.ar 1 LGD -0.0932 19 C15 0.5173 -3.8797 -2.5027 C.ar 1 LGD -0.2412 20 C16 0.5715 -3.6434 -1.1184 C.ar 1 LGD 0.3988 21 N3 -0.2507 -2.7796 -0.4897 N.ar 1 LGD -0.6704 22 H1 2.1866 3.8001 0.9438 H 1 LGD 0.0470 23 H2 3.5070 2.9834 0.0998 H 1 LGD 0.0470 24 H3 2.0799 3.5195 -0.8061 H 1 LGD 0.0470 25 H4 3.3178 0.6783 -0.7461 H 1 LGD 0.0470 26 H5 1.8677 -0.3052 -0.5160 H 1 LGD 0.0470 27 H6 1.8586 1.0235 -1.6953 H 1 LGD 0.0470 28 H7 3.1795 0.8557 1.7333 H 1 LGD 0.3188 29 H8 -0.5102 0.9280 3.0663 H 1 LGD 0.0786 30 H9 -0.0642 2.4666 3.8138 H 1 LGD 0.0786 31 H10 -1.4342 2.6494 1.6295 H 1 LGD 0.0589 32 H11 0.0395 3.6043 1.6822 H 1 LGD 0.0589 33 H12 -0.1109 2.4416 -0.4893 H 1 LGD 0.0972 34 H13 -0.1553 -0.1927 0.9634 H 1 LGD 0.3328 35 H14 -4.1702 -0.4177 -0.5667 H 1 LGD 0.0860 36 H15 -3.9875 -2.1845 -1.0156 H 1 LGD 0.0860 37 H16 -2.8897 -0.8270 1.5575 H 1 LGD 0.0860 38 H17 -2.7121 -2.5940 1.1075 H 1 LGD 0.0860 39 H18 -2.0326 -1.7320 -3.1815 H 1 LGD 0.1533 40 H19 -0.4984 -3.3424 -4.3438 H 1 LGD 0.1417 41 H20 1.1977 -4.5865 -2.9683 H 1 LGD 0.1471 42 H21 1.2947 -4.1637 -0.4923 H 1 LGD 0.0273@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 am 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 2 9 1 10 9 10 1 11 10 11 am 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 13 15 1 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 1 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1