3001028 -OEChem-04262411003D 46 49 0 1 0 0 0 0 0999 V2000 5.4962 -0.1717 0.7514 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 -1.2741 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 0.0692 -0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 0.1809 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 0.8000 1.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -1.5892 1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 0.6662 -0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7117 -0.6512 0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6769 0.7969 -0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9911 -0.3689 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1123 -1.8050 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 1.7333 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -1.7482 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 2.1283 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 -0.3987 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5066 1.0890 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -0.8388 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -0.2590 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 2.2407 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 0.9884 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -1.3702 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 1.0815 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -1.2620 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -0.0374 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 0.6527 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 0.7275 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -0.2441 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -1.7724 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 -2.7695 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 2.6765 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 1.9487 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -2.0188 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -2.5296 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.9763 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 2.2011 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9484 1.3390 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1756 1.3671 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -0.8783 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 -0.0426 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 -1.7778 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 2.4700 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 3.0833 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 -2.3429 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 2.0399 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -2.1408 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3905 -0.2230 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 4 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 M END > 3001028 > 0.6 > 1 2 4 3 > 21 1 1.67 10 0.14 15 0.45 16 0.06 18 -0.14 19 0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.27 4 -0.68 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.65 6 -0.65 8 0.06 > 3.2 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 7 8 12 15 16 rings 6 18 20 21 22 23 24 rings 6 7 8 9 10 11 13 rings 6 9 10 14 18 19 20 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 002DCAC400000001 > 68.3965 > 45.83 > 10 15 18341608248704003168 106641 1 18131067181567875866 10670039 82 10159712304354547642 10675989 125 16823610069619357349 11045977 3 17846493760105817200 11132069 177 18272094893690189887 11315181 36 18333453162001660029 11646440 116 18130798875287786873 11796584 16 16732985336154438250 12035758 1 18336564737412261241 12236239 1 17676490548735819868 12403260 363 18340209695704342261 12507557 5 18060424620878292585 12516196 113 18060703892014690217 12596602 18 18412542107150271098 12633257 1 18410014376777739734 12670543 26 7853577919868548728 12838862 33 18339629071839373477 13140716 1 18269552917443894524 13288520 33 11891333149447585007 13533116 47 17531243933974120010 13668630 136 15574715781446962922 13862211 1 18409166632196571143 13914758 101 17095794444131752071 14251764 18 18335704969961940980 14341114 176 18412261714916690512 14466204 15 18410012096361225497 14790565 3 17617666896121521388 15183329 4 9295296062575294472 15196674 1 18340495478200779167 15788980 27 18259988175462199852 17349148 13 16877947105502825634 17857418 61 17603583019551455666 1813 80 17385730166754415966 19489759 90 18259704493510647993 19784866 140 13479125791842508596 20567600 247 15213016080860311136 21033648 29 17489013886510047537 21130935 74 18272373035868010034 21267235 1 18339657701748308535 21421861 104 17969501498666950450 21637258 2 16515678970199779491 22079108 93 16487249989241792950 22122407 14 15697725903482915139 22182313 1 18198909110923587388 22224240 67 17918267671448544038 23198884 109 12175620689734129268 23366157 5 17899982930201630524 23402539 116 18411415116126562559 23559900 14 18269571450586655510 23569914 152 12545133566786873227 25147074 1 18197775716224966612 26918003 58 17894353293211937539 2838139 119 14333406753191538522 3004659 81 18186812378621193652 335352 9 18410577292830436965 3383291 50 18260834843104720435 34797466 226 16128662980524961156 34934 24 18341331111011356199 350125 39 18412546535531260156 3545911 37 18059861657802566726 3680242 22 18335144146249550354 392239 28 17703793630177529816 4340502 62 15482676783792671636 5104073 3 18337963397300846889 559249 180 18114460085444454593 59755656 215 18200602402207640926 59755656 520 14476956779316430804 7226269 152 18259982648066578401 9709674 26 18340503222285705479 > 468.41 14.15 1.99 1.16 10.7 0.33 0.43 -1.65 5.24 -1.07 -0.17 0.61 -0.21 0.18 > 1006.429 > 260.9 > 2 5 10 $$$$