22994515 -OEChem-03292406003D 53 55 0 1 0 0 0 0 0999 V2000 -0.5944 2.3944 0.1230 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.9154 -1.8497 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 0.3165 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -0.3416 -0.1695 N 0 0 2 0 0 0 0 0 0 0 0 0 8.7707 -0.1272 1.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0424 -0.2813 1.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6426 -0.2020 0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3891 -0.7667 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1919 1.1677 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.0559 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -0.5176 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -0.0222 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 0.4907 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1259 -1.4590 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 -0.1737 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 0.2410 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 1.3007 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -0.8940 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 0.0889 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 1.2245 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -0.9703 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 0.0104 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 1.1732 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3825 -1.2280 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9204 1.0976 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7442 -1.3036 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5132 -0.1408 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9079 -0.2184 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8972 -0.8225 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 -1.8579 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 -0.3314 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6619 1.4125 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 1.9698 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 1.7586 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 1.3128 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 0.0160 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -1.5817 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -0.5702 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 1.0358 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7810 0.5240 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2388 -0.0589 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7333 1.5309 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0056 -1.4001 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3528 -2.1593 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -1.8832 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -1.2296 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 0.3957 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 2.0613 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -1.8615 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 2.1559 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -2.1565 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5085 2.0120 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1909 -2.2754 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 28 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 M END > 22994515 > 1 > 1 25 49 33 43 2 5 48 16 18 38 50 6 17 31 23 3 36 28 9 42 47 44 12 21 51 53 39 55 54 10 45 52 4 37 29 35 30 11 24 27 26 19 15 22 41 32 20 8 14 7 34 40 13 46 > 30 1 -0.19 10 0.27 11 0.27 13 0.27 14 0.27 15 0.28 16 0.08 17 0.19 18 0.19 2 -0.19 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.07 28 0.48 3 -0.36 4 -0.81 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.27 8 0.27 > 8 > 7 1 3 acceptor 1 4 cation 1 5 cation 1 6 acceptor 5 4 7 8 9 10 rings 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 015EDE5300000001 > 74.7 > 35.522 > 10 15 18202002126936567111 10165383 225 16988563498047340582 10299344 5 18259984881744588226 10625338 86 16200150967320553937 106641 1 18342459248880716995 10670039 82 7925640998801786519 11135609 127 11599423834103852522 11135926 11 18334847312391356687 11408170 108 16443345325818689251 11638347 137 17748827402211998026 12539745 222 17385721366704471789 12741549 16 18113338609834846157 13540713 4 17984149149922806869 13885169 127 16877655734805544397 14117953 113 9367345959910515938 14150022 121 17775010038166213489 14251764 18 18410576201855703629 14251764 46 18411138043217003842 14344974 52 13326844548762243003 15183329 4 9007061275302110078 15198563 99 12180113277303880439 15247644 1 15936412243053541027 15461852 350 8574424339913277392 15510794 2 16805317773565614751 155225 1 15339123425322186403 15690457 1 17167861967754266618 15706992 2 15267069164131504523 1754911 235 11672061934892209633 1818759 1 16225768510442967122 18335252 98 18407761417533959114 19315958 150 17417817236242247326 19841028 212 17240757329238669258 2026 5 15431141489358476234 21150785 3 10519987067313555916 21792934 111 18343016700960235585 22224240 67 17530684316208756866 232437 2 17821449062230271002 23559900 14 11819574657101047198 23576562 1 10375282532383928155 246663 6 15574714690382837798 24771293 8 17632581531213039253 439807 62 18335139804597082080 58902169 19 11887659685151664192 59682541 35 18410856576856660347 636775 8 10231741298912405805 67123 10 18040718073709873672 9953998 17 17418092139934799351 > 540.87 34.54 1.47 1.13 28.08 0.19 -0.22 -5.7 16.47 0.02 0.07 0.05 -0.37 -1.08 > 1148.723 > 305.8 > 2 5 10 $$$$