4612276 -OEChem-05211302193D 54 58 0 0 0 0 0 0 0999 V2000 -0.4946 0.0000 2.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 0.0002 -0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.0016 3.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3405 -0.0024 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 0.0000 -2.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 4.7463 -0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -4.7457 -0.4324 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -0.0001 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -0.0005 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 1.2588 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -1.2586 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 -0.0008 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 1.1808 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -1.1805 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -0.0002 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 2.5260 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -2.5258 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 -0.0005 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 2.3362 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 -2.3357 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 -0.0011 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 3.5834 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -3.5827 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 3.6783 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -3.6778 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -0.0008 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 -0.0011 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -0.0006 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 6.0150 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 4.6920 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -6.0150 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -4.6856 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 2.6301 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -2.6301 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -0.0003 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.2353 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -2.2338 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -0.0010 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 4.6324 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 -4.6317 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 -0.0007 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 6.7220 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 6.4712 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 5.8972 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 4.2968 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 4.0715 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 5.6897 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -6.4672 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -5.8989 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -6.7251 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 -4.0552 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -5.6801 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -4.2998 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 -0.0027 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 28 1 0 0 0 0 4 54 1 0 0 0 0 5 28 2 0 0 0 0 6 22 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 23 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 24 2 0 0 0 0 16 33 1 0 0 0 0 17 25 2 0 0 0 0 17 34 1 0 0 0 0 18 26 2 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 27 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 4612276 > 0.8 > 1 > 42 1 -0.43 10 -0.14 11 -0.14 12 0.09 13 0.08 14 0.08 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 0.1 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.63 29 0.37 3 -0.57 30 0.37 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 5 -0.57 54 0.5 6 -0.84 7 -0.84 8 0.71 9 -0.14 > 3.4 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 3 4 5 28 anion 5 1 8 9 12 15 rings 6 10 13 16 19 22 24 rings 6 11 14 17 20 23 25 rings 6 2 8 10 11 13 14 rings 6 9 12 18 21 26 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004660B400000001 > 130.4617 > 61.102 > 10165383 225 17468807220560043828 10411042 1 18122627145614142847 105312 117 17831297568480624300 10721379 63 18342740706567107261 11045515 52 18050001086974073151 11101153 10 18121507848169540118 11115154 58 17975125445262124181 11386260 185 18049131438561382141 11582403 64 17607222531835951681 11720765 8 18195230144848691613 11763715 3 17907596734912744070 12293681 160 17700703023367701473 12788726 201 17181092124403320610 13009979 54 17631171879654129235 13140716 1 17979951455177878032 13590594 115 17977390426040614921 13690498 29 17262458210159135326 13911987 19 18263103092705803142 14415360 78 18049751759949236772 14556957 393 17830762866991086342 14659021 117 17687746039186159594 15021287 119 18053113826631970129 15131766 46 15007906443455134798 15219462 58 17903400088493004121 15324884 4 17604729862135870411 15361156 5 17329174385425992190 15878777 1 16740836712401713273 15950262 2 15359415015354806558 16087824 20 17257094762479885673 17539 30 17474663953976192878 17980427 26 17981927195605005937 1813 80 17915179014263380151 18915476 22 18336554923063544313 19319366 153 18128250276064738573 20101258 96 17834690296560167834 21033648 29 17905603663829301289 22033318 11 17770527261114755105 22907989 373 16897082240894402196 23559900 14 18336820919105142643 238 59 18336825389833340169 244849 19 18041296413000550569 3103668 31 17040346389917279335 3388396 114 18122087337946554014 376196 1 17824520076086207813 4058900 60 18266187308157031713 4409770 3 17329986314337357742 44802255 64 17829053457011690484 46194498 28 18262217968659961597 5223283 242 18122612865791935293 563151 40 17766845301088678215 57527295 17 17534905174324352643 59025328 239 18053925287002562623 5969126 39 17906731402377454134 6004065 56 18409725149649180538 613672 6 18191868920464839114 6677587 24 17396925480100616341 70251023 43 18338515232105369003 9937071 3 12030351084641405789 > 619.24 8.66 8.33 1.72 13.79 0.03 -0.88 -0.03 4.59 -18.72 2.14 2.45 0 0.01 > 1391.818 > 327.7 > 2 5 10 $$$$