3916522 -OEChem-03282421253D 27 28 0 0 0 0 0 0 0999 V2000 -2.5974 0.0378 1.7445 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -0.7939 -0.0954 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -1.4763 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 2.9001 0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -1.1734 -0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 1.0428 0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.7430 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 0.4771 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -0.7346 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 1.2546 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 0.0718 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.6803 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -0.3207 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -2.6206 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -0.6575 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 0.3208 -2.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -0.7512 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 2.3320 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 1.6508 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -2.9273 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -2.8601 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -3.1878 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6725 -1.0945 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -0.0630 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 1.3940 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -0.1708 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -1.2456 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 9 2 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 3 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 3916522 > 0.6 > 1 2 > 21 1 -0.08 10 -0.11 11 -0.18 12 0.62 13 0.5 14 0.3 15 -0.15 16 0.18 17 -0.11 18 0.15 19 0.37 2 -0.38 23 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 -0.01 9 0.62 > 1.4 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 8 11 15 17 rings 6 5 6 7 9 12 13 rings > 17 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 003BC2EA00000001 > 49.3788 > 30.447 > 10366900 7 17748826332369677827 11471102 20 18410854394981683605 11543360 7 16009044886104846790 11582403 64 16384443564844164381 11615757 297 18342460360997769307 12032990 46 18338804420753776458 12236239 1 17632578266889869723 12553582 1 18341892948726444630 13140716 1 18268147754689986610 13862211 1 18411134706829755306 14251717 144 18412263956146047810 14252887 29 17917156009527060230 15219456 202 18187362164399690285 15309172 13 18342745113087586067 15375462 189 17989207036005994307 16945 1 18411980273608816584 17844478 74 18040156236268955157 1813 80 18059310768275639804 19049666 15 17823126844281416819 19422 9 17774446096011100445 19433438 38 17749385936290354766 200 152 18272928328257907947 20645477 70 18336256937926657413 21061003 4 18335147487871373353 21267235 1 18340779169317693934 21639500 275 18340479088109997468 22094290 60 16443348667250321765 22112679 90 17131831010361718129 221490 88 18264212585083349842 2255824 54 18341899653165216316 232386 152 16558742451472233693 2334 1 17907015432505420402 23402539 116 18271804563145094278 23419403 2 15368033884645645418 23493267 7 17168135702725363864 23526113 38 17895478033625472850 23557571 272 17240482485907240581 23559900 14 16877655773122561442 23598291 2 17846218898999285093 2748010 2 18123747561158400244 3286 77 18335709381283782889 34934 24 18124035628583207105 474 4 17414139532455220448 7364860 26 18270962465887069120 77492 1 17632863061718246017 81228 2 17474376981488816168 8809292 202 18114470057804998739 > 335.85 7.46 2.07 1.26 1.81 0.39 -0.34 -2.4 0.06 1.82 0.1 -1.72 0.04 0.33 > 696.574 > 194.5 > 2 5 10 $$$$