67250150 -OEChem-03292403023D 39 42 0 0 0 0 0 0 0999 V2000 5.4535 2.2248 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 -0.0585 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -0.6363 -0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -0.6075 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -1.7954 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 0.7109 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -1.3696 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 -0.1042 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 0.6825 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 1.0584 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 1.5252 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -1.7333 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 0.8947 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 -0.1671 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -1.5295 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.0127 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 0.0733 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 1.3190 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 -1.0928 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2817 1.3988 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 -1.0131 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0415 0.2326 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -2.1966 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -2.5884 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 -1.1774 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 -2.1902 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 -0.3012 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 0.2011 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 2.6061 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -2.7268 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 1.9081 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -2.3601 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 0.8585 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 -0.9069 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 2.2346 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -2.0691 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7632 2.3687 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0146 -1.9210 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1146 0.2945 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 67250150 > 0.6 > 1 17 14 9 16 15 18 2 20 21 19 8 10 13 11 12 3 7 4 5 6 23 22 > 30 1 -0.57 10 0.6 11 -0.15 12 -0.18 13 -0.11 14 0.08 15 -0.15 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.33 5 0.18 6 -0.09 8 0.06 9 -0.2 > 3.6 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 6 9 11 rings 6 17 18 19 20 21 22 rings 6 3 9 12 13 14 15 rings 6 4 5 6 7 8 10 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 040227E600000001 > 51.559 > 35.705 > 10 15 18261673761173985128 10354089 29 18411982468648230748 10411042 1 17979356353411625758 10595046 47 18342175558049151707 10688039 33 17967531242433720028 11045977 3 18114187457588788155 11089746 13 17775559845413530857 11315181 36 18409451393466782841 11578080 2 17201059642833606210 11646440 116 16773801415369470683 11719270 70 18272930492642506639 11796584 16 15140970559885716353 12107183 9 17619070530340540001 12166972 35 18412266159744404457 12236239 1 18201719557159758407 12516196 113 18408041818890307805 12596602 18 18409166619142754185 12916748 109 17060346209893588232 13167372 99 18341896247187657009 13533116 47 17988644060757827986 13785724 45 17836931097026632438 14251764 18 18407759244032366502 14341114 176 18335425655701998121 14849402 71 18270121347844943633 14933364 13 18411139134465900521 15183329 4 18409451358241946473 15196674 1 18411138030347913207 15475509 35 16661190465951549506 19489759 90 18114183034658572841 20157964 124 18413673499903826002 20281389 69 18407759227285462133 21130935 74 18408323276708489171 21267235 1 18337673019558498982 21315763 129 18408604751901301797 21792934 111 18339066113243283272 22224240 67 18335135418702015858 22956985 138 13625463011947218832 23035841 295 7997972371292597685 23402539 116 18131627902834184285 23536379 177 18409449172335616809 23559900 14 18337949104214213889 314173 85 16298386859948588725 335352 9 18412547618157807438 34797466 226 17131560517320971421 350125 39 18410855443238969260 397830 11 16299529342466263177 4073 2 17968664929031497459 42630746 31 18273217469714728350 4325135 7 18202280321581455343 4340502 62 17168139053416923258 465052 167 18260832587845481794 5104073 3 18336274457588875387 59755656 215 18341619178657384254 59755656 520 18261106405090981295 67856867 119 18336832013121855877 > 436.03 18.4 1.82 0.72 15.7 0.06 -0.02 2.03 -2.77 -1.39 -0.02 -0.01 -0.05 -0.21 > 965.357 > 233.6 > 2 5 10 $$$$