6439493 -OEChem-03292407373D 30 32 0 0 0 0 0 0 0999 V2000 0.5128 -1.0473 -0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -1.5847 0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -2.7201 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -0.2977 2.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 -0.5807 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 0.7552 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -0.4129 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 0.3505 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 1.1409 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 1.9819 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4298 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -1.5447 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 0.6889 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 1.9986 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 0.8001 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 0.4078 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 0.5531 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 -0.0209 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 0.1243 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -0.1626 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 2.2219 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 2.9126 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 2.9480 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 0.8470 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 0.5190 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 0.7738 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 0.0158 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -1.3731 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -0.1435 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -0.7328 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END > 6439493 > 0.6 > 1 3 6 4 2 5 > 30 1 -0.23 10 -0.15 11 0.08 12 0.63 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.03 7 0.09 8 0.05 9 -0.18 > 1.2 > 7 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 5 1 6 7 8 12 rings 6 13 16 17 18 19 20 rings 6 6 7 10 11 14 15 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 74 > 0062424500000001 > 59.972 > 35.614 > 10 15 17895747535067376912 10366900 7 18113905939799424384 10912923 1 17632578279210581121 11471102 20 18410853265922249452 11615757 297 18272367568284354361 11796584 16 16588297229622053314 12107183 9 17480876229417741273 12236239 1 17703790327785476485 12403259 415 18040714762137283236 12596602 18 17560799974501536227 12616971 3 18060138730079011605 12916748 109 15338840884449709401 13140716 1 18339919441635065658 13583140 156 16661744705073230284 13760787 5 18272368680754815076 13862211 1 18339075966236051854 14341114 328 17775011197558566289 14386348 63 17822013103648580715 14844126 61 16100788870603309234 14849402 71 17488732511014287728 15375358 24 17967249810590570553 15375462 189 17917707985306101945 15788980 27 18412260623235673413 15961568 22 16226334827920158068 17844677 252 18410858741584013621 18186145 218 18343584066556294316 19050596 39 17918277545298652801 19489759 90 16153420654020250901 200 152 18343295968634440077 20028762 73 18201995513167726678 20279233 1 17821449058367696665 204376 136 18337953518844300036 20645477 70 18336257972987486478 21033648 29 18115008788469700525 21065198 48 17989211417368423913 21065201 7 16588017991943598937 21079973 296 17531248383127793025 21267235 1 18342460309901383966 21682296 61 18196936574532460590 221490 88 18264489482062499958 22854114 59 18408886256415067872 23557571 272 17313097510844652141 23559900 14 17022897905003943402 26918003 58 18260830401759674473 33824 294 18408038507370139962 34797466 226 16588315989923079406 42630746 31 18342173384621542172 474 4 18270678800340004328 5104073 3 18335698291414923048 5283173 99 17823121347045766093 542803 24 17346601880537011689 602551 16 16443071637485648218 633830 44 18059868297832841636 7495541 125 17894353285086200640 9709674 26 18334296418505463147 > 382.24 11.49 1.79 1.1 5.48 0.54 0.14 0.59 0.77 -2.73 -0.03 1.85 -0.05 0.28 > 858.829 > 203.2 > 2 5 10 $$$$