68827660 -OEChem-04262408143D 47 50 0 0 0 0 0 0 0999 V2000 1.2384 -0.9366 2.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 0.2591 2.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -0.3929 0.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -1.0554 0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 3.3303 0.9021 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 0.3331 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 0.1016 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 1.1355 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 1.2824 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 -0.0219 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -1.4359 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -1.0315 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 1.8881 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -0.4076 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 -1.7686 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 -1.4558 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 1.9234 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -0.3575 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 2.6022 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -1.2189 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 2.6613 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 3.3408 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -1.9628 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 -0.6359 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 -1.5412 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 -2.1239 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8731 -0.7970 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6176 -1.7144 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 2.0012 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 0.5313 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.9743 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -2.5791 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 -1.3496 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1089 -0.8531 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 -2.5025 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 1.3788 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 2.6314 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -1.5119 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 2.7013 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 3.9296 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -2.4219 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -0.0454 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.7072 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6555 -0.3393 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0352 -2.6091 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2195 -0.8481 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7118 -1.8143 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 4 38 1 0 0 0 0 5 19 1 0 0 0 0 5 22 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 68827660 > 0.8 > 1 18 29 20 52 42 25 22 39 33 44 53 21 2 17 30 51 49 31 37 36 24 3 4 34 12 47 35 9 48 23 43 28 27 38 46 7 6 50 45 15 14 40 8 11 41 5 19 26 10 32 13 16 > 41 1 -0.57 10 -0.11 11 -0.18 12 -0.14 13 0.05 14 0.65 15 -0.15 16 0.14 17 -0.15 18 0.63 19 0.16 2 -0.57 20 0.12 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.2 7 -0.24 8 -0.05 9 -0.15 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 5 3 6 7 8 9 rings 6 20 23 24 25 26 27 rings 6 3 6 10 11 12 15 rings 6 5 13 17 19 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041A3A0C00000001 > 79.5676 > 45.776 > 10369192 42 17055525010895159888 104564 63 18261668195481977181 10622 236 17971174955401842578 11445158 3 15578141867915794724 11578080 2 18130776872097210808 1200032 147 14563910467130712535 12035759 4 17749944462422154033 12107698 1 18408323285535131476 12166972 35 17987233512357484619 12422481 6 17907049221350950321 12760667 363 18411141333209666087 12788726 201 18334852779794514411 13004483 165 18201434817670383797 13009979 54 18058741328837572323 13540713 5 17606671432003099362 13583140 156 15482395223080339546 13631057 29 18410292485064313500 13911987 19 17749119910654412570 14068700 675 18411699885585990020 14251757 5 18334858316118271359 14347332 77 18337669711774395574 14931854 50 17676200260655458327 15183329 4 18260546718969605943 15210252 30 16733535143719197061 16752209 62 18113899334445587522 17357779 13 18114188565732613216 17909252 39 18410007749949287170 1813 80 18201439224480831183 19784866 140 18113334215217469179 20626108 58 17845367932855099327 20775438 99 17330812026443881519 21033648 29 11963972454520696190 21236236 1 18188500068993196508 21641784 216 17968105187581884580 221357 26 17968086556282863903 22224240 67 10087645897106719967 23536364 44 17967803925669638069 23559900 14 17560794502338837035 23622692 118 18411141325189521684 244849 19 17273672318091181458 25147074 1 17750229202196300898 2838139 119 13262670487039009086 3004659 81 18261108599549848286 3027735 51 18337394824871464955 427121 178 8862677818831087669 463206 1 18338795740161433830 70251023 43 18409448111109358034 7164475 11 18334854970580990020 7237137 82 18334859372759126948 7471813 234 18410578418106658324 > 549.55 12.4 3.23 1.81 3.03 2.99 0.69 -11.92 -6.09 -2.58 -0.6 -0.03 -0.18 -1 > 1221.624 > 292.1 > 2 5 10 $$$$