70581779 -OEChem-04242407063D 59 62 0 1 0 0 0 0 0999 V2000 -3.9098 3.6660 -0.2517 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 0.0348 -1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -2.4010 1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 -0.6131 0.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6063 -2.6597 -0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 0.2497 -1.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -0.4298 0.2621 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7950 0.8551 0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6275 0.7750 0.6439 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3916 -0.3969 -0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9683 0.0375 -0.3845 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8850 -1.5772 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 1.9698 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 1.4956 0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5887 -1.7357 -0.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9135 -0.4936 0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3680 2.1037 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -0.7799 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 0.8925 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 2.0378 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -1.4998 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -0.8197 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 2.4551 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -0.9568 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -1.4000 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 1.1225 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 0.0087 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 -1.9406 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 1.0191 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 0.5931 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -0.1188 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -1.3986 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -2.5195 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 2.0903 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 2.9324 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 1.5261 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -2.4241 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 2.9114 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 2.3728 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 -0.0347 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -0.8655 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -1.7425 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 1.9201 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 2.9984 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 -1.3207 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -2.5299 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8032 2.1191 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 2.5858 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -2.0293 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -0.4307 2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -0.7811 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 -0.8312 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -3.2489 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -2.0678 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -1.6911 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 2.1199 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 -2.6317 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -1.5339 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -3.3755 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 52 1 0 0 0 0 3 15 1 0 0 0 0 3 53 1 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 59 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 23 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 70581779 > 0.8 > 1 3 2 > 21 1 -0.34 11 0.34 15 0.28 16 0.14 19 -0.28 2 -0.68 20 0.14 22 0.45 23 0.34 25 0.06 26 -0.14 27 0.49 28 0.34 3 -0.68 4 -0.57 5 -0.68 52 0.4 53 0.4 56 0.15 59 0.4 6 -0.57 > 4.8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 13 14 rings 6 16 19 21 25 26 27 rings 6 7 8 9 10 12 15 rings 6 9 10 16 17 19 20 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 15 > 0434FE1300000001 > 96.0488 > 60.996 > 10366900 7 18113898303136601874 10498660 4 18337389340498745896 10670039 82 18259985968498233476 11089746 13 12829483787720600494 11578080 2 17387682813521863559 11961588 58 17531529905686695538 12011746 2 18334297603921640138 12107698 1 18412545431101536220 12166972 35 17774447191037961288 12236239 1 17346325937303942770 12403259 226 18342733048498259953 12403259 415 18272647948245059832 12788726 201 18335693979636925267 13140716 1 17616801575800376488 13224815 77 18408037407557604553 13690498 29 18411981373331383029 13944108 23 16534249373923547469 14347332 77 18342170085717549751 14787075 74 18337391642342649915 14790565 3 18264496096259927340 15196674 1 18411981334671564456 15238133 3 18188199889534255944 16752209 62 18411133636965595898 17349148 13 18187362138234228250 17492 89 18341888589102926951 17844677 252 18412267241896457524 17980427 23 17604161358478200589 18608769 82 18264214784280769818 19591789 44 18413105069556213299 19862831 5 18342739590049560024 200 152 17704074022801349850 20028762 73 18060133296951638527 20691752 17 17385720262254063992 21033648 144 17988075720636125028 21033648 29 18410849971513918488 21267235 1 18271814565496367607 21279426 13 18267871592919968030 21857420 4 15187066687522445214 22122407 14 14851606583040659887 221357 26 18342173401163107901 22393880 68 18411694366252392628 23227448 37 18339073779738898453 23522609 53 17984457205846340616 23559900 14 18060131025588613192 23569914 152 17620726429143729031 26918003 58 9079116635677605430 350125 39 18411423899598764489 46194498 28 17917157199343706460 5104073 3 18343295951101059456 59755656 215 18412262831138981655 633830 44 18335135337319092414 9709674 26 18338515347484027760 > 539.61 12.17 2.83 1.28 5.24 1.1 0.19 -1.8 -4.41 -2.91 -0.13 0.23 -0.27 0.08 > 1157.827 > 298.7 > 2 5 10 $$$$