60703 -OEChem-05072414023D 47 49 0 1 0 0 0 0 0999 V2000 8.3753 1.3933 0.8149 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3929 2.5184 0.1509 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -0.9843 -1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 -1.1841 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -1.1783 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.3492 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -2.3824 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 0.0168 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -1.9487 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -1.6248 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 -0.8214 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -0.1233 -0.7071 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6224 -0.5158 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.2588 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 -0.3685 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 0.3461 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.4995 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -0.6404 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3151 0.6599 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7282 1.3745 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4910 1.5315 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 1.8521 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5142 -0.2880 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7683 0.9583 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -0.5549 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 0.5809 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 -0.9063 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -3.0903 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 -2.9179 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 0.5636 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 0.7070 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -1.3605 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 -2.8520 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -2.4710 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -2.0047 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 -0.1850 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -1.7397 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 0.7993 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -1.0400 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 0.2291 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -1.2330 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 2.2010 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 -1.6222 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9088 0.7827 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 2.0518 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 2.8264 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 -0.9957 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 M END > 60703 > 0.8 > 1 44 27 36 30 4 41 26 7 48 53 2 47 18 23 5 34 43 32 16 6 28 9 42 52 37 50 8 21 33 15 39 11 45 29 31 46 49 14 19 10 22 13 17 20 3 51 25 12 38 40 35 24 > 30 1 -0.18 10 0.14 11 0.27 12 0.42 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 0.18 3 -0.68 39 0.15 4 -0.81 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 8 0.27 9 0.27 > 6.2 > 6 1 3 acceptor 1 3 donor 1 4 cation 6 13 15 16 19 20 21 rings 6 14 17 18 22 23 24 rings 6 4 5 6 7 8 9 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000ED1F00000001 > 52.0963 > 30.446 > 10 15 17458630042106695485 10066227 112 18202281403069376745 10076449 9 10953457406583239822 10299344 5 12612753514851785880 10835480 77 18131070437306112430 10883706 142 18343023306751454787 11297750 10 16840494668322957235 11315181 36 17060620010613021465 11524674 6 14634870864122139569 11646440 116 18187370930159299644 11963148 33 10087644771351599956 12166972 35 11241974776117618414 125118 31 18410013265104338080 12516196 113 10159696889105011814 12539765 74 18336274526778207726 12616971 3 16153713158214879071 12838862 33 18114450190209486077 13167372 99 18341896281705429976 13288520 33 9871752390951828179 13533116 47 18261107431941547842 13668630 136 10663815270022596161 13673619 4 10809337845930477190 13685833 64 7853575712445126302 13690498 29 16915927660479609711 13782708 43 8646503907473331340 14123256 34 10735872889819551071 14251764 18 14129061426542944230 14556957 393 15338850805797927105 14729087 3 18341892999986386464 14849402 71 15285939016720016598 14856354 85 15936698142110472171 15021287 119 15357979005444794055 15183329 4 16200150984732362081 15348495 7 17677339444848375776 15350500 55 18057879333602966712 15510800 12 11095586928241859533 15716309 27 12396300361557330391 15778101 99 18408886244084151459 17093844 174 18334574668330908883 18222031 100 11671781546468845751 18335252 114 17132116840936446360 18681886 176 11599998847522869438 18927931 339 10735880582449005871 20157964 124 17989211439117852934 2026 5 9294474719069534336 20281389 69 18335422370051977779 20511986 3 17346309428062048030 20621476 66 18260551138522095174 21033648 29 18268981150719089384 21130935 74 18261108599993518938 21150785 3 17203323429890204879 21267235 1 8286203859888272882 21424621 283 18408606941949221843 21756936 100 18334011718525674315 21774942 28 17988083288279051064 21781055 127 17895207554529709854 22288116 15 16916776431931728693 23522609 53 12397155678150967070 23559900 14 17988639748336031946 23576562 1 15768914913573860624 25122255 55 9439400255287173549 2838139 119 18273210915367709557 2916195 48 18409731781220759555 293599 30 18334576832846927659 328310 630 17703518782462158649 3633792 109 17489315162019397254 4073 2 18260833760777930722 465052 167 12757145784427225746 504843 32 17775001340672797031 5104073 3 16516820336616235720 5385378 56 17749666303656477882 543368 44 18343865494704940161 59682541 35 17968103032109727185 59755656 520 18114177553399971730 6328613 192 18130790044893392673 636775 72 18412260657474800760 636775 8 8069754026888588824 7226269 152 18411138034991326161 999808 66 7853857195795857673 > 477.65 23.23 2.09 1.14 9.46 0.1 -0.13 16.37 3.36 -1.69 0.41 -0.4 -0.08 1.24 > 1002.925 > 270.7 > 2 5 10 $$$$