@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2017-02496844-01 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>MOLECULEKSH2017-02496844-01 45 47 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 0.4770 -0.5506 -1.7267 C.ar 1 LGD -0.1964 2 C2 0.0860 -2.0106 -1.6637 C.3 1 LGD -0.0901 3 C3 -0.1970 -2.5786 -3.0847 C.3 1 LGD 0.6474 4 C4 -0.4480 0.4974 -1.6877 C.ar 1 LGD -0.0447 5 C5 1.7760 0.0674 -1.7937 C.ar 1 LGD -0.0927 6 N1 0.2530 1.7194 -1.7267 N.ar 1 LGD -0.1759 7 C6 1.5920 1.4154 -1.7907 C.ar 1 LGD -0.0294 8 C7 -1.0700 -2.2186 -0.6707 C.2 1 LGD 0.6564 9 C8 2.6560 2.3214 -1.8387 C.ar 1 LGD -0.1770 10 C9 3.0570 -0.4976 -1.8477 C.ar 1 LGD -0.0713 11 O1 -2.2000 -2.5246 -1.0147 O.2 1 LGD -0.5787 12 F1 -0.5020 -3.8936 -3.0257 F 1 LGD -0.2309 13 F2 0.8970 -2.4536 -3.8677 F 1 LGD -0.2309 14 F3 -1.2190 -1.9306 -3.6887 F 1 LGD -0.2309 15 C10 3.9580 1.7814 -1.8947 C.ar 1 LGD 0.1398 16 C11 4.1600 0.3804 -1.8997 C.ar 1 LGD -0.1791 17 F4 5.0220 2.6094 -1.9417 F 1 LGD -0.1394 18 C12 -3.4150 0.0314 0.5923 C.ar 1 LGD 0.3119 19 N2 -3.5900 1.3664 0.4743 N.ar 1 LGD -0.6693 20 C13 -2.6290 1.9284 1.1783 C.ar 1 LGD 0.3898 21 N3 -1.8150 0.9524 1.7653 N.ar 1 LGD -0.1933 22 C14 -2.3440 -0.2826 1.3743 C.ar 1 LGD -0.2551 23 C15 -1.8450 -1.6816 1.6413 C.3 1 LGD 0.1620 24 C16 -0.6660 1.2414 2.6483 C.3 1 LGD 0.0524 25 N4 -0.7940 -2.0006 0.6713 N.am 1 LGD -0.5505 26 C17 0.6680 0.6354 2.1533 C.3 1 LGD -0.1128 27 C18 -0.9450 0.8674 4.1233 C.3 1 LGD -0.1128 28 H1 0.9380 -2.5696 -1.2547 H 1 LGD 0.1089 29 H2 -1.5280 0.4694 -1.6297 H 1 LGD 0.1914 30 H3 -0.1530 2.6434 -1.7077 H 1 LGD 0.3115 31 H4 2.4880 3.3944 -1.8317 H 1 LGD 0.1544 32 H5 3.1980 -1.5746 -1.8507 H 1 LGD 0.1402 33 H6 5.1680 -0.0216 -1.9437 H 1 LGD 0.1509 34 H7 -4.0800 -0.6526 0.0823 H 1 LGD 0.0495 35 H8 -2.4620 2.9894 1.3103 H 1 LGD 0.0595 36 H9 -1.4390 -1.7536 2.6563 H 1 LGD 0.0786 37 H10 -2.6710 -2.3986 1.5553 H 1 LGD 0.0786 38 H11 -0.5290 2.3304 2.6283 H 1 LGD 0.0628 39 H12 0.1670 -1.8486 0.9423 H 1 LGD 0.3146 40 H13 0.6930 -0.4506 2.2913 H 1 LGD 0.0501 41 H14 0.8250 0.8554 1.0903 H 1 LGD 0.0501 42 H15 1.5110 1.0604 2.7123 H 1 LGD 0.0501 43 H16 -1.0700 -0.2146 4.2463 H 1 LGD 0.0501 44 H17 -0.1180 1.1904 4.7673 H 1 LGD 0.0501 45 H18 -1.8600 1.3584 4.4783 H 1 LGD 0.0501@<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