160596 -OEChem-09042105423D 38 40 0 1 0 0 0 0 0999 V2000 2.6836 1.6430 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 0.6504 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -2.4506 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -2.4499 -0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -2.3122 -0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 1.9334 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 0.9021 0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9520 -0.4344 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.4430 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 0.9471 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -1.2264 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -0.3338 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 -1.0851 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 1.0794 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.7048 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 1.7603 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -0.9558 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 1.8279 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 1.1929 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -0.1965 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -2.9743 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 1.2206 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -1.0299 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -0.2891 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 2.7912 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 1.2756 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 1.9720 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 2.7270 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 2.9157 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 1.4386 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 -0.7440 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9849 -2.8314 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -2.6202 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -4.0456 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 -2.8195 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 0.6065 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 0.6388 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5313 1.9655 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 11 2 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 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 M END > 160596 > 0.6 > 3 6 2 5 4 8 7 1 > 24 1 -0.36 10 0.08 11 0.42 13 0.08 15 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.68 20 -0.15 21 0.28 22 0.28 25 0.15 29 0.15 3 -0.53 30 0.4 31 0.15 32 0.45 4 -0.57 5 -0.36 6 -0.36 7 0.56 8 0.06 9 0.09 > 2.6 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 1 7 8 9 10 11 rings 6 12 14 17 18 19 20 rings 6 9 10 12 13 14 15 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0002735400000003 > 89.1821 > 50.839 > 10319926 262 18268693065898597440 10366900 7 17988636419483585504 10411042 1 17258215697340866854 10493431 412 18410578370972755225 10608611 8 18412544318831678428 10616163 171 18337956812931196302 10967382 1 18338800005010327694 1100329 8 16898775982785251713 11132069 177 18409446990059836901 11578080 2 17058915853178286819 11680986 33 18411708659819183718 12236239 1 17821727264985448084 12390115 104 18198922464088082432 12403259 415 18059014024827458704 12403814 3 17676481748844001597 12553582 1 17834403693002544375 12633257 1 18188197750223804376 13140716 1 18409446947337283810 13380535 76 18411419488609043415 13533116 47 17917148286838082809 138480 1 17401205573851489943 14178342 30 18335133228463880226 14223421 5 18339927124856752306 14787075 74 18272364244723537161 14790565 3 18123758560855280881 15196674 1 18411700988864934463 15375358 24 18412544301514542333 15536298 74 18271525303812326268 16945 1 18196654227075443598 17980427 23 17750235983886715292 1813 80 16950568774264170421 19591789 44 18048600313565854669 19784866 170 18410576214677522564 20510252 161 18271249446874417512 20602899 9 15985384491144548583 20642791 178 18044103568749350940 20645477 56 18407759240154429397 20645477 70 17846219904184740708 21033648 29 17917138528920469312 21267235 1 18268720419484917351 21421861 104 17823406116166823634 21859007 373 17389362841271803820 22182313 1 18199207198433229206 2334 1 18411984684535091374 23402539 116 18342730849279546380 23557571 272 18270974547170896630 23558518 356 17753615938211761361 23559900 14 18413108330148463118 2748010 2 18413116060509516254 335352 9 18339081493431285206 34934 24 18411133640864976006 350125 39 18122629353374785724 3545911 37 18412266120709507188 4340502 62 18411140208545373657 474 4 18409451370910765017 495365 180 17632563930009584330 5104073 3 18410856555376608074 59755656 215 18339929221227983086 69090 78 18411417276727279213 7364860 26 18199467667162517422 9709674 26 18412830191681112918 > 417.53 9.43 2.83 0.79 1.17 1.66 0.22 -4.64 0.77 1.13 0.23 -0.34 0.13 0.72 > 924.364 > 223.9 > 2 5 10 $$$$