5204 -OEChem-04272400013D 44 49 0 1 0 0 0 0 0999 V2000 -1.1967 1.4912 -0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 -1.4912 -0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 1.3407 1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 -1.3408 1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 -0.5958 0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9461 0.5958 0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 -0.4836 0.3048 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5764 0.4838 0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4940 0.0841 -0.7863 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4940 -0.0842 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0804 1.7991 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -1.7990 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -0.1301 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 0.1301 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 0.7945 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -0.7946 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -1.2604 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 1.2604 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 0.5560 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -0.5560 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 -1.4783 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 1.4783 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 -0.5499 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 0.5499 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0589 0.6052 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0588 -0.6052 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.5301 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.5305 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.3443 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 0.3443 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.2913 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 2.4978 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -2.2909 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -2.4978 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 1.6696 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -1.6696 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -1.9785 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 1.9786 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 -2.3485 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 2.3485 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8170 1.2540 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3880 0.3316 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 -1.2540 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3878 -0.3318 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 5204 > 0.8 > 2 5 1 35 71 13 7 4 38 31 46 79 34 50 18 69 32 68 21 47 63 43 48 60 23 30 6 39 80 11 22 70 8 58 65 17 44 20 67 72 33 3 66 36 64 74 78 25 75 45 57 24 41 42 76 49 59 82 9 19 40 53 81 37 62 73 27 26 12 51 84 29 10 83 52 14 54 28 15 61 77 16 55 56 > 30 1 -0.56 10 0.42 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.56 26 0.56 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.36 9 0.42 > 4.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings 5 3 5 19 23 25 rings 5 4 6 20 24 26 rings 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings > 26 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0000145400000002 > 77.6998 > 61.694 > 10 15 18341898497855703361 10299344 5 18410012147747624810 10835480 77 11527648809705225186 10906281 52 18339096963402422654 11315181 36 18343299297676952759 12166972 35 17458346347117450036 12236239 1 18410575093253013525 12516196 113 16343985814486133025 12616971 3 18334012812960996188 12838862 33 18201992198022016801 13533116 47 18040431075974919866 13668630 136 15068624872405511120 13685833 64 16805322180734479202 13782708 43 15936405641482941346 13862211 1 18334290989424091151 14028597 1 18338517439085551027 1420 363 16370444453495931745 14251764 18 18410855485897965582 14849402 71 18268994356879303176 14856354 85 18271809064297344095 15048467 5 16774078462145143163 15131766 46 15409177821059923080 15183329 4 18410575101848229765 15461852 350 16773789312932585909 15716309 27 18187364328910057851 1577012 14 18410857698228272556 15788980 27 16298105402162439399 1601671 61 18060703883646042021 17492 89 18046057169299808994 1813 80 17895206471728531317 18927931 339 12612756826809550505 19377110 9 18410856529575018899 20567600 75 15430026639437471446 21033648 29 16588570015669083493 21130935 74 18272930522997583702 21267235 1 18187364295315236454 21623969 137 17676211260124576355 21781055 127 17988098707812575304 22224240 67 18202279212615047647 22956985 138 12542345132601218896 23035841 295 18186801391973517723 23081809 10 18410574032401373085 23402539 116 18334287669430098396 23522609 53 18264795266196280597 23559900 14 15936697055262173868 24771293 8 17916574479635294088 29717793 49 8574435348710795104 3004659 81 18410300220453576500 3178227 256 18261121789736903049 34797466 226 16415206714350763493 3680242 22 18408889525069530146 4073 2 18187932853699764530 4093350 32 16988287473827578486 4325135 7 18410855464428404077 4340502 62 16200153192625075670 5104073 3 18338516464127967794 5758199 1 18412826902099992058 59755656 520 17894630387823595467 6009941 240 14476956817796549758 > 499.85 19.43 1.58 1.1 0 0 -0.07 0 -7.05 0 0.15 0 0 -1.88 > 1137.684 > 263.5 > 2 5 10 $$$$