8026812 -OEChem-04192422023D 43 45 0 0 0 0 0 0 0999 V2000 -0.0694 -0.9283 -2.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 2.5122 0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -0.3628 -1.7435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -0.6245 0.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.3213 0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -1.0499 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -0.7753 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -0.0147 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 -0.1842 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -0.3307 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -2.3756 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -2.6668 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.6893 -1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -0.3060 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 0.1219 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 0.2841 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -1.6320 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -0.1657 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 0.1399 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -4.0839 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 2.4706 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 0.6099 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 3.7315 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 4.9982 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -3.1821 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.2763 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 0.4320 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 0.2288 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 -1.8473 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -0.2728 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 1.4773 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 0.2620 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -4.4062 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 -4.2053 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -4.7489 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 -0.3111 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 1.2182 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8240 1.1853 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 3.7607 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 3.6712 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 4.9989 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 5.8790 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 5.0928 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 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 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 8026812 > 0.8 > 1 3 8 9 7 4 6 5 2 > 31 1 -0.57 10 0.18 11 -0.15 12 -0.14 13 0.63 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.57 22 0.14 23 0.06 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.37 32 0.15 4 -0.63 5 -0.55 6 0.09 7 0.36 8 0.12 9 0.12 > 4 > 9 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 donor 1 4 acceptor 1 5 donor 6 3 4 7 9 10 13 rings 6 6 8 11 12 14 17 rings 6 9 10 15 16 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 007A7ABC00000001 > 73.0652 > 45.702 > 10319926 262 18341036442654696386 10411042 1 18121783000384470899 10937287 8 17905886977262601841 11049842 53 17973751111214046910 11056379 131 18409453591551281930 11059845 2 17903611022932224328 11552529 35 18261662740551770922 11582403 64 17196244636069409347 11595378 159 18187085027012875328 11725454 13 17773861035049276015 12107183 9 17829317000647152962 12173636 292 18265613170108755461 12236239 1 17603584183409088459 12403259 415 17632855348152077184 12596602 18 17895191173118221792 12788726 201 18188227488508673035 12930653 34 18411700963327869294 13009979 54 17896048795897785510 13140716 1 18265057010535325091 13583140 156 18131339813734795546 13955234 65 17040365614855436929 13965767 371 17391640973424563277 14178342 30 18334579014410940686 15876981 60 18261678172390391108 15961568 22 18050562143285429608 17980427 26 17546994244283329525 18915476 22 16988290754760099239 200 152 16370993161591520270 20600515 1 18198643184071333347 21033648 29 17560791139780072080 21033650 10 18190204346518308458 21065201 7 18341618105406267722 21133410 221 17627468836425428240 21304303 282 18120065335756852037 21591340 35 16975336102709447744 21650355 55 18337391668608442747 22182313 1 17632308852128644092 22956985 138 17181654503427122539 2297311 6 18339369672519881938 23402539 116 18340203110876341047 23557571 272 18272379667259838333 23559900 14 18341906151677764398 238 59 16341996690588210452 469060 322 18265637488387497163 550186 7 18342461413280445076 57124632 79 17399793800826629433 7808743 9 18337955580397427976 81228 2 18198085667330805843 84936 182 17333087521364791537 90316 7 18338802320530677651 9849439 229 17905327325765254257 9981440 41 18046627807381743201 > 467.23 10.32 4.42 1.4 14.07 5.34 -0.55 -0.28 2.57 -9.88 0.43 1.28 -0.41 0.41 > 1012.725 > 254.7 > 2 5 10 $$$$