70307133 -OEChem-03292407023D 50 53 0 1 0 0 0 0 0999 V2000 -2.7910 2.6053 0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 1.6374 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -1.1769 0.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -0.5113 2.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -2.8525 -0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 -2.4912 -1.3903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 0.3333 1.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7315 0.9514 0.3745 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6819 -0.4827 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.9420 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -1.0849 2.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 -0.1591 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 1.8622 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -1.6080 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 0.1675 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 1.9322 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 -0.7514 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 1.1432 -2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 -1.2531 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 0.5447 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 -3.2235 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -0.4248 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 1.3509 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 0.8653 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 3.0229 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 1.5450 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 1.1413 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 1.5937 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 0.1876 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -1.2356 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 0.0475 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -2.2699 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -2.8406 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -0.2842 3.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -1.7049 3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -1.1334 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -0.3173 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 2.5117 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4064 -0.4284 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 2.6124 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 1.3500 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 0.8813 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -4.2199 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 -0.7879 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 4.0444 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 3.0655 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 2.4100 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7944 2.2230 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6238 1.8451 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3865 0.5258 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 14 2 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 70307133 > 0.8 > 1 29 27 12 20 28 4 19 8 22 17 13 25 9 32 14 21 18 10 33 5 16 23 6 31 30 3 24 34 26 15 7 2 11 > 33 1 -0.36 10 0.37 11 0.27 12 0.14 13 -0.29 14 0.41 15 -0.29 16 -0.15 18 -0.15 19 0.31 2 -0.36 20 -0.15 21 0.47 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.84 31 0.36 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 0.27 8 0.14 9 0.37 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 14 cation 3 5 6 21 cation 6 17 19 20 22 23 24 rings 6 3 4 7 9 10 11 rings 6 5 6 14 17 19 21 rings 6 8 12 13 15 16 18 rings > 26 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0430CD3D00000001 > 102.1339 > 50.927 > 10369192 42 14924525125570852686 10498660 4 18272080613124552993 10670039 82 18342174440529694301 10730089 88 17703518752402441164 11049842 53 18270951350623029082 11640471 11 18186795894109345646 12363563 72 15123245350842136610 12788726 201 18118675758812442131 13583140 156 17458062638731085265 13782708 43 16486688186087189367 13828863 39 14780417676714548870 13947920 75 18412549808385750564 13994607 96 18187094983026447451 14114211 68 18201168633352129687 14251757 17 16415482597733469124 1454969 45 18411136953519196359 14787075 74 17752205243487683515 14790565 3 18201441329611633161 14840074 17 18113625568898899861 14955137 171 17982744257668065219 15003188 33 18270977790836322668 15183329 4 18341623568968366750 15297060 5 18131357375565600329 15324884 4 16986858280098580715 15342168 16 17530683216596720166 15575132 122 18261111825313381237 15664445 248 16397728062026251430 15842332 3 17970602238502710538 16752209 62 18270947063891797863 17818456 19 18270104718126575882 20642791 178 17624425177104902107 20739085 24 17680402495829652658 21756936 100 17895764018602401138 21857420 4 15617725592148834180 22122407 14 17313663720525854637 22620623 9 17702657907955145015 23366157 5 17978791203928241303 235170 7 17416698036484334164 23557571 272 17844513616767862874 23559900 14 17917705842487069664 2637199 183 18335424551942778578 283562 15 16519355900914806554 312425 83 18196672880804265076 3298306 158 17561086895291576902 3459 110 13263260963558643108 3459 83 18261397690289557922 350125 39 17770209463029824459 38570 142 17967828132442921526 4058900 60 18192155898058780033 469060 322 14491603511048728770 474 4 17749103396456972058 59755656 520 17530971306081900042 6034566 193 16372147713440927604 633830 44 17749390403705234582 > 503.41 11.22 3.18 2.08 2.34 0.53 -0.88 -7.25 5.05 -2.5 0.19 2.08 0.41 -2.85 > 1088.483 > 271.9 > 2 5 10 $$$$