58239733 -OEChem-12282222063D 37 42 0 0 0 0 0 0 0999 V2000 -0.6143 -0.1787 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 -0.1368 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 0.9540 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 1.0415 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -1.3570 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -1.2695 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 -0.9663 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 0.6509 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -0.7931 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 2.1824 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -2.5421 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -2.4977 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 1.1535 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.3994 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -1.4689 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 3.4697 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 0.3878 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0975 -1.0225 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 0.7071 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 -0.7032 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 3.1835 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -3.5065 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -3.4295 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 2.2347 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -2.7988 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 2.4834 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -2.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 3.5464 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 3.5450 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 4.3339 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 0.8878 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -1.5810 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 1.2657 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 -1.2033 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 58239733 > 0.6 > 1 > 24 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 > 0 > 6 5 1 3 5 7 8 rings 5 2 4 6 9 10 rings 6 1 2 3 4 11 12 rings 6 1 2 5 6 13 14 rings 6 7 8 15 16 20 21 rings 6 9 10 17 18 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0378AAF500000001 > 126.3615 > 31.033 > 10 15 18338223973810753096 10411042 1 17834114530134918722 10616163 171 18339361851178291791 10906281 52 18338255815458237379 10967382 1 18338517555060216423 1100329 8 18265897049739403691 11578080 2 16808124706650576943 12011746 2 18411136943694859246 12107183 9 17688869731257337322 12236239 1 17822009809403376874 12403259 226 18340200809100729464 12553582 1 18339347643389507843 12788726 201 18336825303791875384 12838862 33 18338778083555641293 13140716 1 18338236092978976953 13402501 40 18411699897948476907 13583140 156 14333124131184070655 138480 1 15096206817479274113 13862211 1 18410851074993361583 14223421 5 18195810673891699959 14787075 74 18333449871613547667 14790565 3 18410862070115024521 15099037 51 18410011065347417919 15196674 1 18410573993746712454 15927050 60 17477207596765082285 1601671 61 18412263930360263969 16087824 20 18265896853263957581 16945 1 18268421330894739884 17349148 13 18040718052113633400 17492 89 18265612074723958978 1813 80 17458341961718288308 19591789 44 18338515351984820551 200 152 18131067143287683891 20028762 73 18058167418038921927 20510252 161 18343021051962176832 20905425 154 18197218035938071071 21029758 11 18412824724351021849 21236236 1 18341613664141103809 21267235 1 18410582794150805539 21279426 13 18338516313809419575 21421861 104 17971191422200297995 21641784 216 18113914731561128644 221490 88 18119534477546001227 2334 1 18266741466480599041 23402539 116 18343295989687303159 23558518 356 18046074765216110353 23559900 14 18342454881300208984 23566358 2 18124595284285766839 2748010 2 18267021845876587401 283562 15 18411419466817949401 3004659 81 18260550022437279158 3178227 256 18263938777572893739 335352 9 18410573967992700895 34934 24 18339356495892208802 350125 39 18410575059574088456 3680242 22 18335420106498952162 4214541 1 18410855434485250885 474229 33 18411135831414594822 5104073 3 18410573985172596570 5486654 2 18410578409220967342 59755656 215 18338802221709877062 6138700 20 18409731721123190662 9709674 26 18197783202179052166 > 473.33 10.03 2.91 0.62 1.74 0.99 0 -1.11 -0.01 -0.73 0 0 0 0 > 1131.142 > 218.3 > 2 5 10 $$$$