@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2017-02496844-02 SOURCE = Kishida2017 SOURCE_ID = KL-001-2261-684 Molecular_Formula = C18H18F4N4O Num_H_Acceptors = 2 Num_H_Donors = 2 Molecular_Weight = 382.35533 MOLECULAR_FORMULA = C18H18N4OF4 MOLECULAR_WEIGHT = 382.361 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 2 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 62.7100 HOMO = -8.9974 LUMO = -0.5414 LOGP = 4.391 LOGS = -5.404@<TRIPOS>MOLECULEKSH2017-02496844-02 45 47 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 1.0825 -1.6387 -1.8003 C.ar 1 LGD -0.1842 2 C2 -0.2059 -1.0624 -2.3547 C.3 1 LGD -0.0915 3 C3 -0.5729 -1.6032 -3.7694 C.3 1 LGD 0.6485 4 C4 1.4177 -2.9971 -1.8156 C.ar 1 LGD -0.0521 5 C5 2.1459 -0.9774 -1.0872 C.ar 1 LGD -0.0967 6 N1 2.6521 -3.1629 -1.1540 N.ar 1 LGD -0.1803 7 C6 3.0508 -1.9223 -0.7193 C.ar 1 LGD -0.0285 8 C7 -1.3512 -1.1773 -1.3344 C.2 1 LGD 0.6626 9 C8 4.1987 -1.6186 0.0206 C.ar 1 LGD -0.1793 10 C9 2.3172 0.3715 -0.7505 C.ar 1 LGD -0.0714 11 O1 -2.4677 -1.5763 -1.6213 O.2 1 LGD -0.5864 12 F1 -0.9394 -2.9038 -3.7388 F 1 LGD -0.2309 13 F2 0.4810 -1.4837 -4.6067 F 1 LGD -0.2309 14 F3 -1.5897 -0.8914 -4.3047 F 1 LGD -0.2309 15 C10 4.3936 -0.2693 0.3806 C.ar 1 LGD 0.1415 16 C11 3.4602 0.7230 -0.0020 C.ar 1 LGD -0.1785 17 F4 5.4808 0.0790 1.0997 F 1 LGD -0.1386 18 C12 -3.7645 1.0757 -0.0182 C.ar 1 LGD 0.3158 19 N2 -4.0336 2.3991 -0.0480 N.ar 1 LGD -0.6667 20 C13 -3.1426 2.9765 0.7318 C.ar 1 LGD 0.3916 21 N3 -2.2796 2.0212 1.2813 N.ar 1 LGD -0.1948 22 C14 -2.7017 0.7839 0.7831 C.ar 1 LGD -0.2527 23 C15 -2.1173 -0.5913 0.9775 C.3 1 LGD 0.1703 24 C16 -1.1747 2.3265 2.2143 C.3 1 LGD 0.0524 25 N4 -1.0739 -0.7994 -0.0296 N.am 1 LGD -0.5619 26 C17 0.2079 1.8535 1.7090 C.3 1 LGD -0.1126 27 C18 -1.4535 1.8300 3.6515 C.3 1 LGD -0.1126 28 H1 -0.0414 0.0153 -2.4769 H 1 LGD 0.1097 29 H2 0.8819 -3.8435 -2.2247 H 1 LGD 0.1896 30 H3 3.1451 -4.0328 -1.0130 H 1 LGD 0.3092 31 H4 4.9074 -2.3885 0.3114 H 1 LGD 0.1539 32 H5 1.5946 1.1228 -1.0535 H 1 LGD 0.1425 33 H6 3.6230 1.7586 0.2825 H 1 LGD 0.1527 34 H7 -4.3608 0.3842 -0.5993 H 1 LGD 0.0487 35 H8 -3.0569 4.0348 0.9408 H 1 LGD 0.0599 36 H9 -1.6828 -0.6828 1.9792 H 1 LGD 0.0747 37 H10 -2.9030 -1.3518 0.8815 H 1 LGD 0.0747 38 H11 -1.1148 3.4208 2.2737 H 1 LGD 0.0628 39 H12 -0.1225 -0.5537 0.2016 H 1 LGD 0.3210 40 H13 0.2960 0.7614 1.7327 H 1 LGD 0.0499 41 H14 0.3767 2.1964 0.6812 H 1 LGD 0.0499 42 H15 1.0087 2.2650 2.3362 H 1 LGD 0.0499 43 H16 -1.5089 0.7361 3.6958 H 1 LGD 0.0499 44 H17 -0.6594 2.1577 4.3342 H 1 LGD 0.0499 45 H18 -2.4039 2.2355 4.0206 H 1 LGD 0.0499@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 1 4 2 4 1 5 1 5 4 6 1 6 5 7 ar 7 2 8 1 8 7 9 ar 9 5 10 ar 10 8 11 2 11 3 12 1 12 3 13 1 13 3 14 1 14 9 15 ar 15 10 16 ar 16 15 17 1 17 6 7 1 18 15 16 ar 19 18 19 1 20 19 20 2 21 20 21 1 22 21 22 1 23 18 22 2 24 22 23 1 25 21 24 1 26 23 25 1 27 24 26 1 28 24 27 1 29 8 25 am 30 2 28 1 31 4 29 1 32 6 30 1 33 9 31 1 34 10 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 23 36 1 39 23 37 1 40 24 38 1 41 25 39 1 42 26 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1