56642899 -OEChem-03292406023D 44 47 0 0 0 0 0 0 0999 V2000 6.9283 2.2524 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7221 -2.1273 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -1.8603 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 1.1028 0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 0.2233 0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 0.4030 0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 0.1345 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 1.3585 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 -0.8775 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 -0.2424 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 0.1208 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 2.5718 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -2.2789 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7385 -0.9375 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 2.1146 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 1.3263 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 2.5326 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 -2.9879 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 -2.3250 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 1.3179 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -0.4376 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 -0.7060 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -1.4201 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 0.7965 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 1.0482 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 -1.1684 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 0.0658 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -0.8276 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 3.5170 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -2.8103 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6973 -0.4338 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5635 2.2328 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 3.0569 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 1.8060 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 3.4674 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 -4.0676 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6040 -2.8942 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 2.2977 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 1.3471 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -2.3825 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 1.5687 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4110 0.2619 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 2.8117 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 -2.9157 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 43 1 0 0 0 0 2 26 1 0 0 0 0 2 44 1 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 20 2 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 27 42 1 0 0 0 0 M END > 56642899 > 0.8 > 1 4 8 5 7 3 6 2 > 39 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.26 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.3 21 0.09 22 0.54 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.06 39 0.37 4 0.05 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.51 6 -0.37 8 -0.15 > 4 > 10 1 1 donor 1 2 donor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 donor 5 4 7 8 9 10 rings 6 21 23 24 25 26 27 rings 6 7 8 11 12 16 17 rings 6 9 10 13 14 18 19 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 03604D5300000001 > 70.5252 > 50.931 > 10299344 5 18409450288668462866 10319926 262 18201990028377795673 10411042 1 18268428126814955303 10595046 47 18408324372140985272 10939801 23 18270118049810466590 11135926 11 18261667074305836311 11315181 36 18408323302894543085 11524674 6 16630806625558503951 117089 54 17829895687578057299 11719270 70 18201436948686799854 11724838 91 18334575759806463948 11963148 33 18413100646284166150 11991303 11 14418146139813138032 12166972 35 18040156215111162924 12236239 1 18334014982220362052 12516196 113 18131913758435112592 12643181 29 18411694353947512049 13288520 33 18413107278050254477 1361 4 18412262814028314046 13631057 29 18341893000255308011 14394314 77 18335986368373480657 14461889 52 18341607162219611474 15183329 4 7997971288902693566 15352257 5 18342738533086776010 15461852 350 18411144632646343550 1577012 14 18334299769002070868 15927050 60 17481419800642999652 16989713 51 17703218637647825719 17780758 139 17846787304410011401 18608769 82 18271804648453843362 20028762 73 18337107879061480730 21130935 74 18269834230119469410 21223535 225 15719380708283529709 21267235 1 18337955692809739507 21315763 28 18409166593879338954 21623969 137 17275389785366271030 21781051 124 17703801310549940990 22149856 69 17631748088092361658 23081809 10 18114189627101173292 23522609 53 18194714576859019624 23559900 14 18341606053591236241 3004659 81 18187358874422904721 335352 9 18412539930530298901 34797466 226 17346324825852210812 397830 11 17631435912752443626 4015057 19 17604441802489485080 4073 2 18114188561722606362 4325135 7 18408605864165631524 439807 62 18411136952342764131 4625314 4 18411137992073379716 54039377 194 18261960756254783603 559249 180 18410572873667525079 5969126 39 17385716976482907061 67856867 119 18335426819380393996 68570916 9 18409169930657887268 99344 41 18337670815686654602 999808 66 17968387835749662403 > 523.1 24.56 2.97 0.69 28.19 0.29 0.01 8.06 0.51 -3.62 -0.01 0.42 -0.01 -1.97 > 1166.72 > 279.9 > 2 5 10 $$$$