68760958 -OEChem-04242421223D 42 45 0 0 0 0 0 0 0999 V2000 2.4499 -0.9688 0.0055 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 2.8660 0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 3.0745 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 1.5630 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -0.4437 -0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 1.6877 -0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 0.7424 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 1.6429 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 0.7895 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 2.8878 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 1.6558 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 3.6420 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 0.9007 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1104 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -0.3941 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 0.9993 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -2.5476 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 1.5731 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 0.6173 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 -3.2253 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 -3.2632 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -4.6186 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -4.6564 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -5.3342 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 1.9204 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 0.4581 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -0.0950 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 3.5002 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8848 2.7546 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 1.1225 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 1.8955 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 3.8936 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 4.5792 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 2.6395 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -2.6824 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 -2.7502 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -0.1393 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -5.1463 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -5.2138 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -6.4190 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 0.6905 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 2.3885 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 25 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 37 1 0 0 0 0 8 25 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 68760958 > 0.8 > 1 3 6 7 17 5 9 8 13 10 16 12 14 15 2 11 4 > 33 1 -0.08 10 0.37 11 0.28 12 0.28 13 0.72 14 0.31 15 0.04 16 0.26 18 -0.15 19 0.1 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.69 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.37 42 0.37 5 -0.62 6 -0.57 7 -0.49 8 -0.8 9 0.37 > 5.2 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 1 8 donor 4 4 5 6 13 cation 5 1 15 16 18 19 rings 6 17 20 21 22 23 24 rings 6 2 4 9 10 11 12 rings 6 5 6 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0419357E00000001 > 76.2493 > 50.867 > 10050765 1 18194401324510886544 10074138 170 18194096715969115920 10411042 1 17474108082403695006 1100329 8 18265609888748992762 11056379 131 18049735297929830806 11991303 11 18188491388331438022 12107183 9 18335126559255122960 12293681 160 17918275320521951096 12788726 201 18120640581453159338 13009979 54 16764504765758238193 13140716 1 18265053539642639114 13590594 115 17689158229018000555 13757389 114 18263378021767700572 138480 1 17546165203588492814 13955234 65 17977675208146742833 14790565 3 18410855421621662384 15042514 8 18049729808207609587 15230672 131 18336836312943262590 15664445 248 17765156068770654678 15927050 60 18411136927017026782 16087824 20 18194965365359672871 17492 89 17907858406617476855 17539 30 18053096517127997622 17980427 26 18195799674586002686 1813 80 16973360272209240999 19301676 85 17982190937464449742 19427546 20 18120378924215032324 20101258 96 17761783166374966112 20587220 46 13603790958762944871 20739085 24 18043255634820005268 21033648 144 18041274370859518453 21033648 29 18342450461077924152 21049683 118 18194937782066355400 21120745 212 17687199985406811756 21796203 349 17044614166270882483 23366157 5 17831025628530919469 23558518 356 17827359096718746384 23559900 14 17617654359401153441 23598288 3 17898306140772257996 23929065 36 17981866847230442024 283562 15 18412824716341154129 3091708 16 9122600142717661299 3380486 145 17543359705708352691 3759504 43 18408604785675191892 394222 165 18194396697917992691 4058900 60 18266470814515948232 4409770 3 18265051521430373323 550186 72 17617661402831897860 59755656 520 18409724067427984308 6058803 2 17769085749609923601 633830 44 18199183997114750973 6669772 16 18271529697870209062 7364860 26 17908422455302096567 77188 2 17257653846434303911 8863177 126 17467948202428085401 9841814 1 17396422711250284931 9981440 41 18335987493364664849 > 481.69 9.58 7.15 0.87 5.47 10.82 -0.03 -17.65 0.4 -1.81 -0.29 -0.19 0.94 -0.16 > 1042.506 > 265 > 2 5 10 $$$$