69475565 -OEChem-05122415003D 42 44 0 0 0 0 0 0 0999 V2000 4.3244 3.3413 -0.1182 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -1.9924 -1.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 1.4213 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -3.1966 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 -0.4676 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -1.8025 0.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -0.5523 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 0.4379 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 -0.3396 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 1.8882 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 1.1120 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 2.0769 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -1.1982 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 -0.9338 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 0.3049 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -2.0755 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 0.5646 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -0.4897 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 1.8577 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 -0.2255 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -2.8961 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 2.1036 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 1.0613 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -1.5668 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 0.3353 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 0.1978 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4401 -0.6264 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -0.9933 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 2.5440 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 2.1967 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 1.3738 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 1.2246 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9223 1.9191 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 3.1090 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 0.1819 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 2.6998 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 -1.0079 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -2.6798 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 -3.0175 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -3.8440 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6827 1.2460 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0786 1.1567 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 42 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 M END > 69475565 > 0.8 > 1 8 6 14 3 15 4 2 5 9 7 12 11 13 10 > 23 1 -0.19 13 0.62 14 0.03 15 0.05 16 0.62 17 0.03 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 0.19 23 -0.15 3 -0.53 35 0.37 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.45 5 -0.73 6 -0.48 7 0.3 > 4.2 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 17 18 19 20 22 23 rings 6 6 14 15 16 17 18 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 04241CED00000001 > 51.6907 > 35.547 > 10382601 240 18187642514110735370 10411042 1 17545594557023022511 10493431 412 18264488575803392316 11045515 52 10951780680635658651 11089746 13 17775555451661980824 11370993 144 18115589219483036581 11640471 11 17989212504010986939 12107183 9 17979916017086474155 12390115 104 18048047560302955812 12422481 6 18116692076927000080 12644460 14 18259980449312186274 12788726 201 17130717072097408881 12892183 10 18260840310444190731 13140716 1 18335139778052006539 13583140 156 18260267443421910347 13590594 115 18050853208902090746 13675066 3 17894349960464931101 13782708 43 11531575174661436744 14178342 30 18044376260496380730 14251764 38 18194966240894684833 14466204 15 18340195380141086208 14739800 52 17559935741129339072 14790565 3 18262806301659930436 14848178 96 18342170120009171128 15188451 53 16226342525023265249 15209294 21 18342174509307082588 15475509 35 16660924348897337090 15475509 8 17914633661339492822 1601671 61 18334297544061013100 19784866 170 18259987054486460716 20157964 124 18338511920997073797 20715895 44 17838337381209824761 20739085 24 18113905961538401444 21065199 12 18187090533677751075 21421861 104 18115578245899260794 21503847 285 18270971124161232138 21864079 5 18130234753035445345 22182313 1 17970610927743146854 23557571 272 13973669625853819427 23559900 14 18264765463370143090 2748010 2 18048008811250455638 283562 15 17906163314999516454 2838139 119 15912745311432514152 335352 9 18409441484776946638 350125 39 18336264549152317212 38570 142 18268171879611251252 474 4 18410289220293355283 5104073 3 18261676982916266499 57724786 102 18127985117816692785 602551 16 15502385533846789897 6034566 193 17753907313183515964 633830 44 18272656731347295519 636775 72 17767963496167927832 7226269 152 17988925600211926104 79837 15 18117559754415024874 > 438.49 10.69 3.21 1.14 5.32 0.32 0.14 -6.56 2.87 -2.92 0.04 1.37 0.04 -0.91 > 942.339 > 241.2 > 2 5 10 $$$$