69042740 -OEChem-05092423423D 35 37 0 0 0 0 0 0 0999 V2000 0.2105 -2.2884 1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.7151 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 0.1442 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 -2.4065 -1.8461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 1.5189 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 -0.2328 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 0.8918 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 1.9979 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -0.6589 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 0.8740 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 2.1155 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 -0.0987 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 1.3452 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -1.5840 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 1.3148 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 0.4163 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 -0.8696 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 1.2981 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 0.3995 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -2.3026 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 0.8405 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 3.0327 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -1.7228 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 3.1856 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 1.7934 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 1.6721 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 0.0765 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -0.5096 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 -0.7635 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -1.9383 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5739 1.6406 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 0.0447 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 0.8275 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -2.0363 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -2.8670 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 20 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 69042740 > 0.6 > 1 17 15 12 9 16 20 4 18 10 19 13 5 11 2 14 6 3 7 8 > 32 1 -0.57 10 0.05 11 -0.11 12 -0.14 13 -0.15 14 0.65 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.63 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.33 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 4 -0.8 5 -0.2 6 -0.24 7 -0.05 8 -0.15 9 -0.18 > 3 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 5 3 5 6 7 8 rings 6 10 15 16 18 19 21 rings 6 3 5 9 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041D823400000001 > 56.109 > 35.624 > 10922049 32 18334860502192866705 10967382 1 18409448046922387664 11578080 2 17272561995919984234 12035759 4 18266716121947553863 12236239 1 17703506619426148665 12422481 6 18125470689496266627 12592029 89 18261673675385220899 12715332 25 18342737412216096342 13140716 1 18339640148459510920 13464514 151 17755010904966841397 13583140 156 17748827405900342993 13862211 1 18336823092136814570 14251751 93 18261387871150040883 14790565 3 18338524032009068704 15099037 51 18409167675810164468 15196674 1 18336829783384527896 15309172 13 18411142420131810273 16752209 62 18128521850846880967 16945 1 18342181025036136756 17349148 13 18060701671759061376 17980427 23 17971463255767180844 18186145 218 18342181059227342868 19591789 44 18335702766775853235 200 152 18343298132944899729 20261772 1 18336836384801912169 204376 136 18411704283447741753 20602899 9 17131841979376032558 20645477 70 18267295444421594677 21033648 29 18335686239795140712 21501502 16 18266742578956295484 21524375 3 18411140233829718473 23184049 59 18408891723971888656 23227448 37 18335984263185053030 2334 1 18193838373892021504 23402539 116 17989202616421700176 23558518 356 17609775666845495256 23559900 14 17095805404350234224 25147074 1 18263920115755083364 335352 9 18409729530752621460 34934 24 18336261327847678472 350125 39 18195251233285281585 3759504 43 17603874407418427402 404807 14 15045018143426034734 4340502 62 18200893803080164521 5104073 3 18338794632660446840 6138700 20 18120375359413249226 633830 44 18130240254535351029 69090 78 18412544327247507192 7164475 11 18052811734915621334 81228 2 17760073412951252441 8272917 22 18126850396363632541 9981440 41 15835313415694657217 9999458 23 18040157301209815548 > 410.47 8.51 2.65 1.09 2.99 1.53 0.08 -2.55 -0.51 -0.04 0.57 -0.87 0.37 -0.13 > 909.877 > 221 > 2 5 10 $$$$