4018741 -OEChem-04192400323D 40 42 0 0 0 0 0 0 0999 V2000 3.2027 0.6540 1.1874 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3594 -1.0598 1.2168 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 0.4583 -0.3309 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 -1.6452 -0.8774 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 4.7070 -1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 3.9706 0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -1.1620 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 -0.0234 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 1.3596 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -0.2773 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -1.0302 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 2.4047 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -0.9628 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.1917 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 -1.1277 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 -1.2342 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.6298 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -0.8373 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -1.1712 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -0.5667 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 -0.0380 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 -1.9373 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 3.7527 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -0.8516 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.7896 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -0.7708 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 1.6857 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 1.3506 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -2.0277 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 2.0924 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 2.5374 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -1.4954 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -0.4163 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 -1.3854 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -0.3056 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 0.6921 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -2.6732 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9166 -0.7488 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -2.4136 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 5.5754 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 40 1 0 0 0 0 6 23 2 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 3 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 4018741 > 0.8 > 1 12 8 4 11 15 16 9 13 14 6 7 10 3 5 2 > 36 1 -0.08 10 0.33 11 -0.18 12 0.06 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 1.16 29 0.15 3 -0.34 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.5 5 -0.65 6 -0.57 7 -0.57 8 -0.09 9 0.14 > 6 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 23 anion 5 1 7 10 14 15 rings 6 13 16 17 18 19 20 rings 6 14 15 21 22 24 25 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 003D523500000001 > 58.6167 > 35.654 > 102385 1 17687189003038402434 10688039 33 18409730638849220564 10940486 97 17987231316621842983 11646440 116 18335709346533849731 12166972 35 18202001083892296449 12236239 1 17203609298191814587 12516196 113 18409729573254264906 12788726 201 18115300073462211456 13383665 225 18266481849262897676 13533116 47 16630529501568870878 13590594 115 18409732863706057809 13673619 4 17749394801862365943 13685833 64 18343303673494948458 14251764 18 16989124270658187778 14347332 77 18265609880401527706 14556957 393 18042710354783923324 14840074 17 17988925582952688814 14955137 171 18338238266396147179 15021287 119 18342737464367939231 15081414 286 18338791346557517880 15131766 46 15624223607991986784 15198563 99 18263363603509876996 15849732 13 18060698403473734799 16087824 20 18193839242025113373 17492 89 18051410974989118087 17980427 23 17560534949244528801 18006028 8 18408885139855348790 1813 80 18200607950735278700 18365409 1 18048031879283238477 19141452 34 17917988416812033878 19301676 85 16325419113374979054 20238998 120 18413669110680001392 21033648 29 17917414429061057475 21049683 118 8645915574226313876 21236236 1 18272090431208899113 21285901 2 18201164260980639726 21304303 172 18271531901178148345 21365058 113 18187652439733067421 21641784 216 18263380139613754452 21792961 116 18041550343682409838 23175994 123 18335140916507827541 23557571 272 18336542729799272228 23559900 14 18265330788983681299 23569943 247 18269837506336413235 23845131 108 17405998353194825848 249057 3 18341608244699433143 283562 15 18336547093227510810 3004659 81 17967254208922093710 3103668 31 18188767220202189581 314173 85 18410579478810346298 34797466 226 17676214576509508246 4073 2 18201152282349207258 437815 12 18335419084554957749 5104073 3 18057879148934872546 513202 73 18196943175469712342 5758199 1 8430317952605160551 5969126 39 18340765949487251020 59755656 215 18333731286709298794 9971528 1 18342452694438993529 > 500.38 16.2 3.43 1.16 1.12 7.03 -0.04 -12.39 0 0.17 0.85 0.24 -0.06 0.98 > 1077.543 > 279.6 > 2 5 10 $$$$