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@COMMENT LIGANDBOX_ID = KEGG_DURG-00001139-01 SOURCE = KEGG_DRUG SUPPLIER = KEGG_DRUG IDNUMBER = D01223 MOLECULAR_FORMULA = C15H22N3O6F MOLECULAR_WEIGHT = 359.354 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 3 NUM_OF_ACCEPTOR = 7 HOMO = -9.7894 LUMO = -0.9845 NUM_OF_CHIRAL_ATOMS = 4 LOGS = -4.5588 LOGP = 1.2265 NOTE = @MOLECULE KEGG_DURG-00001139-01 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 25.4110 -23.8730 -0.0620 C.3 1 UNK -0.0234 2 H1 25.3230 -24.4360 0.8660 H 1 UNK 0.1677 3 C2 26.8830 -23.4680 -0.2860 C.3 1 UNK -0.0398 4 H2 27.5640 -24.2170 0.1190 H 1 UNK 0.1168 5 C3 27.0000 -22.1180 0.4500 C.3 1 UNK 0.1643 6 H3 27.4330 -21.3570 -0.2290 H 1 UNK 0.1333 7 O1 25.6540 -21.6940 0.7560 O.3 1 UNK -0.2553 8 C4 24.6970 -22.5230 0.0730 C.3 1 UNK 0.0095 9 H4 24.5110 -22.1000 -0.9150 H 1 UNK 0.0890 10 C5 23.3940 -22.5940 0.8810 C.3 1 UNK -0.2052 11 H5 22.6840 -23.2530 0.3840 H 1 UNK 0.0947 12 H6 22.9560 -21.6000 0.9600 H 1 UNK 0.0947 13 H7 23.5920 -22.9750 1.8830 H 1 UNK 0.0947 14 O2 24.8810 -24.6570 -1.1410 O.3 1 UNK -0.3138 15 H8 24.9400 -24.1550 -1.9580 H 1 UNK 0.2033 16 O3 27.1590 -23.2510 -1.6790 O.3 1 UNK -0.3389 17 H9 27.0880 -24.0860 -2.1490 H 1 UNK 0.2223 18 N1 27.8460 -22.2150 1.6560 N.am 1 UNK -0.2368 19 C6 27.4620 -22.8110 2.8170 C.2 1 UNK 0.3500 20 N2 28.3950 -22.7460 3.9010 N.am 1 UNK -0.2211 21 C7 29.5610 -22.1560 3.8390 C.2 1 UNK 0.2226 22 C8 29.8930 -21.5480 2.6920 C.2 1 UNK -0.0546 23 C9 29.0770 -21.5830 1.6430 C.2 1 UNK 0.0003 24 H10 29.3950 -21.0770 0.7310 H 1 UNK 0.1780 25 O4 26.3590 -23.4020 2.9690 O.2 1 UNK -0.3172 26 F1 31.0630 -20.8990 2.5870 F 1 UNK -0.0973 27 N3 30.3360 -22.1660 4.9920 N.am 1 UNK -0.3030 28 H11 30.8200 -21.3060 5.2100 H 1 UNK 0.2526 29 C10 30.5690 -23.1970 5.8420 C.2 1 UNK 0.4131 30 O5 31.3220 -22.9200 6.9370 O.3 1 UNK -0.2801 31 C11 31.6280 -23.9710 7.8860 C.3 1 UNK 0.0195 32 H12 32.2530 -24.7190 7.3980 H 1 UNK 0.0939 33 H13 30.6980 -24.4360 8.2170 H 1 UNK 0.0939 34 C12 32.3620 -23.3730 9.0930 C.3 1 UNK -0.1648 35 H14 31.7250 -22.6270 9.5680 H 1 UNK 0.0938 36 H15 33.2820 -22.8920 8.7590 H 1 UNK 0.0938 37 C13 32.6930 -24.4890 10.0980 C.3 1 UNK -0.1559 38 H16 33.3440 -25.2220 9.6210 H 1 UNK 0.0841 39 H17 31.7720 -24.9890 10.3980 H 1 UNK 0.0841 40 C14 33.3910 -23.9210 11.3460 C.3 1 UNK -0.1577 41 H18 32.7390 -23.1970 11.8330 H 1 UNK 0.0806 42 H19 34.3120 -23.4170 11.0540 H 1 UNK 0.0806 43 C15 33.7240 -25.0450 12.3380 C.3 1 UNK -0.2098 44 H20 34.2120 -24.6270 13.2170 H 1 UNK 0.0738 45 H21 34.3940 -25.7680 11.8750 H 1 UNK 0.0738 46 H22 32.8120 -25.5530 12.6500 H 1 UNK 0.0738 47 O6 30.1100 -24.3540 5.6170 O.2 1 UNK -0.3779 @BOND 1 1 3 1 2 3 5 1 3 5 7 1 4 7 8 1 5 1 8 1 6 8 10 1 7 1 14 1 8 3 16 1 9 5 18 1 10 18 19 am 11 19 20 am 12 20 21 2 13 21 22 1 14 22 23 2 15 18 23 1 16 19 25 2 17 22 26 1 18 21 27 1 19 27 29 am 20 29 30 1 21 30 31 1 22 31 34 1 23 34 37 1 24 37 40 1 25 40 43 1 26 29 47 2 27 1 2 1 28 3 4 1 29 5 6 1 30 8 9 1 31 10 11 1 32 10 12 1 33 10 13 1 34 14 15 1 35 16 17 1 36 23 24 1 37 27 28 1 38 31 32 1 39 31 33 1 40 34 35 1 41 34 36 1 42 37 38 1 43 37 39 1 44 40 41 1 45 40 42 1 46 43 44 1 47 43 45 1 48 43 46 1