442021 -OEChem-05072411413D 55 61 0 1 0 0 0 0 0999 V2000 -3.6592 1.9013 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 3.6865 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 -1.7245 -0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 1.0265 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -2.6680 0.5840 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1381 1.4309 0.3873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -0.9696 0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9348 0.4244 0.4053 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8917 -2.0956 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7350 0.7086 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5039 -0.5218 -1.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4496 -1.6136 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -1.5319 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 -0.6048 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 -2.1635 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 2.0338 -0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5442 -1.0452 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -2.4492 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 0.7850 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 3.1049 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 2.7800 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -1.4549 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -0.2854 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7239 1.1420 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.3478 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -0.8984 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 0.4923 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -2.0856 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 1.2480 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 0.6234 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 -2.8978 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.9400 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -0.2847 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 -2.4509 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -1.2313 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -0.7705 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -2.3047 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -2.9771 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 -1.4066 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.4291 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 -2.7145 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 -3.1559 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 3.3607 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 4.0228 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -2.5325 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 -0.6883 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 1.2732 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6544 1.5226 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 2.4204 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 -1.1969 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -2.6292 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 -2.7394 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 0.3059 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 1.9604 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 1.6688 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 2 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 442021 > 0.8 > 1 > 29 1 -0.56 11 0.14 14 -0.14 15 0.27 16 0.28 17 -0.28 18 0.41 19 0.12 2 -0.57 20 0.06 21 0.57 22 -0.15 23 -0.29 24 0.42 25 -0.15 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 4 -0.36 45 0.15 46 0.15 49 0.15 5 -0.81 6 -0.48 7 0.14 8 0.3 9 0.27 > 3.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 7 9 13 15 rings 5 6 7 8 14 19 rings 6 14 19 22 25 26 27 rings 6 5 9 11 12 17 18 rings 6 6 8 10 16 20 21 rings 6 7 8 9 10 11 12 rings 7 1 10 11 16 17 23 24 rings > 29 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BEA500000001 > 137.3317 > 63.122 > 10165383 225 17531792615888071535 10675989 125 17036395295405365533 10863032 1 18412542102860746655 10906281 52 18339375131365292788 10948715 1 18264487287450184643 10967382 1 18338229376114466297 1100329 8 17114099963323427811 11578080 2 17130409397402798321 12011746 2 18335976485848398285 12035758 1 18335993059663132729 12156800 1 17181157193585018617 12293681 4 18261955257767749459 12422481 6 17914923992185216555 12553582 1 18339063986712160461 12788726 201 18265615368862888394 13140716 1 18049150082264995593 13224815 77 18412828014791842778 14251751 93 18265891350465702941 14787075 74 18260547810260031311 14790565 3 18123755257819890385 14955137 171 18339938069003245305 15196674 1 18412260618850808004 15209289 33 18333729152357744873 16945 1 18195227018365129191 17349148 13 18113888373984460064 19591789 44 18266456516812113905 19930381 70 17041474489131687291 20775438 99 16906039846905653567 21279426 13 18338515240458018157 22907989 373 18046945677684109476 23557571 272 18410579500617472628 23559900 14 18413105040335220584 3178227 256 18335150774186435241 335352 9 18339360756040785501 3380486 145 18270694189007060818 34934 24 18410567388113333200 392239 28 18041290954123419851 404807 14 16192015457644188062 4058900 60 17607526822391237597 469060 322 15792026618146156107 5104073 3 18413103940480884162 5283173 99 18336262362744840652 59755656 215 18195247711491129613 70251023 43 17839444932900275839 7226269 152 18188477060611078296 9709674 26 18411983551175142276 > 563.37 9.25 3.51 1.27 9.54 1.61 0.12 -0.44 -1.56 -0.96 0.28 -0.06 -0.85 1.24 > 1278.551 > 291.8 > 2 5 10 $$$$