6917864 -OEChem-09272321083D 55 58 0 1 0 0 0 0 0999 V2000 -2.0783 -0.5840 -1.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -1.8367 0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -0.3740 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -1.8635 -1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 0.9289 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -0.1372 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 -0.8852 0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 0.2705 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 0.1517 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6213 0.1036 0.0016 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6774 1.5972 -0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9681 1.1533 1.0907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1555 -0.4616 0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0470 2.6035 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 1.6177 -1.1332 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1030 -1.3038 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 2.5534 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.4793 -0.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4864 -2.4843 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 0.9573 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4636 1.1842 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 3.0177 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -3.9099 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 0.3470 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 0.4017 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 -0.2998 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -0.2686 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 0.3558 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 1.9007 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 0.8998 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 0.0526 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 3.6233 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 2.4211 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 1.0140 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -1.3622 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -1.4467 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 3.2776 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 2.8716 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -3.3929 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -2.5076 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 1.5299 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 1.9877 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 1.3513 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 0.2486 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 2.9637 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 3.5098 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 3.6525 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -4.4648 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -3.9084 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -4.4482 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 1.4561 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.0696 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 -1.3466 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 0.1920 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 -0.8497 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 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 26 54 1 0 0 0 0 M END > 6917864 > 0.8 > 1 20 13 21 8 16 10 2 7 12 18 6 19 22 15 3 17 14 4 5 9 11 > 17 1 -0.28 13 0.56 18 0.56 2 -0.56 20 0.56 24 0.66 25 0.06 26 0.06 27 0.66 3 -0.56 4 -0.28 5 -0.43 55 0.5 6 -0.57 7 -0.65 8 -0.57 9 0.28 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 27 anion 6 3 9 11 13 15 20 rings 6 9 10 11 12 14 17 rings 9 1 2 4 9 10 13 16 18 19 rings > 27 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 00698EE800000001 > 80.8057 > 45.869 > 10165383 225 18201160945345158065 10319926 262 18201428204048450424 10411042 1 18124594451885823207 1100329 8 18266180707461496393 11315181 36 18409445908324177280 11370993 144 17846211185617654200 11405975 8 18343297094253631536 11524674 6 17489585650068929566 11720765 8 16192514013870046975 12236239 1 17821450158180180260 12553582 1 17968643995677180136 12616971 3 17749111102224452092 12633257 1 18272090504355348432 12788726 201 17910130328041909023 13009979 54 18265058118515671937 13140716 1 18265061408655987969 13540713 5 18120669173683204637 13583140 156 16271922731305829855 14866123 147 18411420635344719251 14910302 57 18269284469793959870 15042514 8 18338519763327885267 15131766 46 16011312186255155060 15183329 4 17676201356884858282 15230672 131 18195530295182274006 15348495 7 18059284453475163072 15537594 2 17967810531667033722 15799311 1 18338809931608475282 15849732 13 18259989253879254109 16110190 28 18410014364367714852 16945 1 18337121085990366285 17492 89 17903356257513516915 17780758 139 18342172276203709168 17844677 252 18343021134141561904 1813 80 17313396586549615548 19141452 34 18411703196863213830 19377110 9 17749658633351016648 19438510 23 15768392470026136353 21236236 1 18410853265895713288 21267235 1 18260832656538532971 21403212 168 18340491063312281745 23402539 116 18409442600587273972 23522609 53 18116178635315625676 23559900 14 18268699679531398432 23728640 28 18412546539535628795 25147074 1 18115884038791403988 2748010 2 17758407266910795661 2838139 119 15626221278221460145 335352 9 18335417985185910997 4409770 3 18042111064690678141 484985 159 18335975458813891223 484989 97 18191292983722031895 5104073 3 18271235119449282320 5265222 85 18201163264996379462 5364581 5 17985809649052720280 5486654 36 17969230099620128315 559249 180 18409727353062095626 57527573 199 17129884741631768857 58807428 26 18340783550590199779 59755656 520 18341048536485769499 7226269 152 17775005648165830584 9896288 288 18267877094636418193 9953998 17 18343010100496938848 > 508.69 13.08 3.32 1.27 32.64 1.52 0.12 0.9 -4.18 -4.14 0.79 -0.3 -0.28 -1.4 > 1075.895 > 274.5 > 2 5 10 $$$$