@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-05419679-01 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>MOLECULEHTS1710-05419679-01 42 44 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 2.9431 0.5136 0.9729 C.3 1 LGD -0.1097 2 C2 2.2421 -0.8534 1.2289 C.3 1 LGD 0.1131 3 C3 2.6861 -1.8734 0.1459 C.3 1 LGD -0.1097 4 N1 2.7501 -1.3504 2.5219 N.am 1 LGD -0.5698 5 C4 2.0821 -1.1844 3.7289 C.2 1 LGD 0.6988 6 O1 2.7161 -1.3714 4.7519 O.2 1 LGD -0.6561 7 C5 0.6001 -0.7864 3.7699 C.3 1 LGD -0.1457 8 C6 0.1651 -0.0144 2.5129 C.3 1 LGD -0.0965 9 C7 0.6781 -0.7404 1.2509 C.3 1 LGD 0.0978 10 N2 0.1781 -0.0364 0.0599 N.am 1 LGD -0.5605 11 C8 -0.4739 -0.6724 -0.9871 C.2 1 LGD 0.7012 12 O2 -0.7249 -1.8654 -0.9311 O.2 1 LGD -0.6068 13 C9 -0.8589 0.1546 -2.1841 C.3 1 LGD -0.2592 14 C10 -0.5599 -0.3924 -3.5591 C.3 1 LGD -0.0971 15 C11 0.2511 0.7506 -3.0161 C.3 1 LGD -0.0971 16 C12 -2.1259 0.8956 -1.8891 C.ar 1 LGD 0.4314 17 C13 -3.3799 0.2806 -2.0771 C.ar 1 LGD -0.2234 18 C14 -4.5439 1.0056 -1.7801 C.ar 1 LGD -0.0918 19 C15 -4.4119 2.3186 -1.3051 C.ar 1 LGD -0.2408 20 C16 -3.1219 2.8536 -1.1441 C.ar 1 LGD 0.3960 21 N3 -2.0009 2.1596 -1.4271 N.ar 1 LGD -0.6734 22 H1 2.6961 1.2456 1.7509 H 1 LGD 0.0450 23 H2 4.0351 0.3936 0.9709 H 1 LGD 0.0450 24 H3 2.6591 0.9376 0.0019 H 1 LGD 0.0450 25 H4 3.7761 -2.0084 0.1549 H 1 LGD 0.0450 26 H5 2.2241 -2.8534 0.3169 H 1 LGD 0.0450 27 H6 2.4001 -1.5344 -0.8581 H 1 LGD 0.0450 28 H7 3.6971 -1.6974 2.5549 H 1 LGD 0.3194 29 H8 0.0041 -1.7044 3.8569 H 1 LGD 0.0802 30 H9 0.4081 -0.1804 4.6649 H 1 LGD 0.0802 31 H10 -0.9299 0.0556 2.4879 H 1 LGD 0.0558 32 H11 0.5491 1.0126 2.5509 H 1 LGD 0.0558 33 H12 0.2651 -1.7574 1.2809 H 1 LGD 0.0975 34 H13 0.3421 0.9576 -0.0131 H 1 LGD 0.3307 35 H14 -0.0759 -1.3634 -3.6311 H 1 LGD 0.0854 36 H15 -1.2659 -0.1744 -4.3571 H 1 LGD 0.0854 37 H16 1.2771 0.5456 -2.7191 H 1 LGD 0.0854 38 H17 0.0911 1.7326 -3.4551 H 1 LGD 0.0854 39 H18 -3.4469 -0.7404 -2.4431 H 1 LGD 0.1550 40 H19 -5.5249 0.5596 -1.9151 H 1 LGD 0.1428 41 H20 -5.2899 2.9116 -1.0651 H 1 LGD 0.1468 42 H21 -2.9809 3.8686 -0.7771 H 1 LGD 0.0235@<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