53480453 -OEChem-03232317093D 65 69 0 1 0 0 0 0 0999 V2000 2.3422 0.8464 -0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 3.3267 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -0.3857 1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 2.5178 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 0.4955 -1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3409 -1.6412 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 -2.1803 -1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 -3.7444 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -2.5728 2.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 0.5831 -0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1601 1.4874 0.5015 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5863 1.1686 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1650 1.1872 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9159 -0.3046 0.4415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6082 2.8986 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 -0.8674 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 2.7109 0.3636 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8448 -1.2851 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 2.0945 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 0.6840 -1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -0.6593 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 1.8187 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 0.3524 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 0.8714 0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7687 -1.9983 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6693 0.0081 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 1.2717 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0973 -2.3265 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 0.2003 -1.2819 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0471 -1.3236 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 -1.4452 0.2718 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1782 -1.1720 -0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2120 -2.6168 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 1.3041 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 1.2877 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 0.8548 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 -0.3771 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 3.2807 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 3.5949 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -1.5523 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 -0.9888 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 3.1756 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -2.2847 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -1.3943 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 1.9394 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 3.1480 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 1.6954 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 0.3947 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 0.0203 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 2.3234 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 2.2577 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 4.2771 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 1.6227 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 -2.8161 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4125 0.7954 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 1.4151 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3818 -3.3707 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 0.1946 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.6503 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1057 -1.2401 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 2.7350 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 0.5411 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8605 -0.8215 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -2.1322 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5641 -4.5256 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 52 1 0 0 0 0 3 24 1 0 0 0 0 3 31 1 0 0 0 0 4 27 1 0 0 0 0 4 61 1 0 0 0 0 5 29 1 0 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 63 1 0 0 0 0 7 32 1 0 0 0 0 7 64 1 0 0 0 0 8 33 1 0 0 0 0 8 65 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 53480453 > 0.8 > 1 9 15 7 10 14 6 2 8 11 13 5 4 12 3 > 34 1 -0.56 13 0.28 14 0.14 17 0.28 2 -0.68 21 -0.14 22 0.14 23 -0.14 24 0.56 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.28 3 -0.56 30 0.08 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.68 52 0.4 54 0.15 55 0.15 57 0.15 6 -0.53 61 0.4 62 0.4 63 0.45 64 0.4 65 0.5 7 -0.68 8 -0.65 9 -0.57 > 5.6 > 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 33 anion 5 10 11 13 15 17 rings 6 10 11 12 14 16 18 rings 6 12 14 19 21 22 23 rings 6 21 23 25 26 28 30 rings 6 3 24 27 29 31 32 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 9 > 03300C0500000001 > 107.2063 > 96.653 > 10595046 47 18409169917467088481 10622 236 17753880628625526754 11524674 6 16128659678539201727 117089 54 17843699772322305974 11719270 70 17775287166772728711 12107183 9 18049442535077953281 12166972 35 18261394477358868645 12422481 6 17131828738139097695 12516196 113 18272652363323655832 12788726 201 18270409261404372800 13533116 47 18409725183955768859 1361 2 18408041827369654722 13782708 43 18411131468518950647 14347332 77 18409162182742418481 14931854 50 18261969487653927014 15001296 14 18261667168647547443 15183329 4 18409731759809181099 15250474 111 18263360304774032842 15664445 248 17894920671989214012 15927050 60 17839455940552619910 17134984 74 18041279958379861930 17349148 13 17060065869078660449 17492 89 18194681467551551586 1813 80 17603583019419924820 19315092 285 17677318400073186546 19319366 153 18114177558359798386 19958102 18 18113890572913107999 20028762 73 17988924513632718503 21033648 29 15913042067364981561 21130935 74 17988927795082378795 21267235 1 18340492274793356059 21279426 13 18410006599056326797 21641784 216 14562801115395368351 21703447 108 17411038940061543067 23522609 53 18121812501940203769 23559900 14 18268424806336029657 25269216 80 15141541267241560715 3004659 81 18334577919573529548 335352 9 18412826885711491685 350125 39 18411699916004370705 394071 54 16226058820299287982 397830 11 13613945773637878295 4073 2 18043815492428316675 465052 167 17988647410426039852 5104073 3 18131347492946326449 59755656 215 18409448111679531455 6697151 62 17916000470220381897 7970288 3 17832421995767669610 > 626.3 18.21 3.53 1.28 14.22 0.29 0 11.32 -4.51 -2.26 1.03 -2.12 0.28 -1.68 > 1358.166 > 338.6 > 2 5 10 $$$$