83614 -OEChem-09222619573D 44 47 0 0 0 0 0 0 0999 V2000 -3.1093 2.0139 0.7417 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.8419 1.1382 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 0.3517 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -0.1229 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 -0.9733 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 0.3156 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 0.1980 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -0.2562 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -0.1072 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 -0.2213 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -0.7017 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 0.2851 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -0.1062 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.5715 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 1.2738 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 -0.5666 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 1.6371 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 0.7679 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 2.1306 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -2.4124 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9911 -1.4608 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 1.1677 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 -1.0571 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6618 0.2577 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 1.4077 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 -0.1130 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -0.2215 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 1.2898 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 0.5172 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -1.1161 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5578 -1.1971 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 0.3308 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 0.1363 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -1.3122 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -1.6182 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3169 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 3.1945 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -2.8742 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -2.9305 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -2.6144 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -2.4965 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 2.1955 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1056 -1.7731 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6995 0.5763 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 83614 > 0.8 > 3 47 15 46 41 40 20 38 24 18 37 10 9 35 2 29 43 34 11 25 30 17 7 23 42 36 27 32 26 33 14 4 1 16 8 13 22 45 19 5 44 21 31 39 12 6 28 > 31 1 -0.2 10 0.28 11 0.38 12 -0.14 13 0.1 14 -0.15 15 0.1 16 0.1 17 -0.15 18 0.1 19 -0.15 2 -0.38 20 0.37 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.56 35 0.15 36 0.15 37 0.15 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 0.3 7 0.3 8 0.2 9 0.28 > 4.6 > 7 1 2 acceptor 1 3 acceptor 1 5 cation 6 1 5 13 15 16 18 rings 6 12 13 14 15 17 19 rings 6 16 18 21 22 23 24 rings 6 3 4 6 7 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001469E00000003 > 95.4878 > 35.553 > 10 15 17846488262995986992 106641 1 17703785963544776850 10906281 52 18337692852910175063 10968037 39 18409451392849461487 11045977 3 17989202676793563016 11315181 36 18261116300589486613 12236239 1 17967814942081487938 12516196 113 18201720656265379617 12730499 353 16917071036692106222 12788726 201 18342178813149143873 12838862 33 18340193113009899909 13288520 33 18341897403055813125 13533116 47 17531240631091613010 13782708 43 17202777994602699966 13914758 101 16877656825432072117 14251764 18 18113618997777881547 14341114 328 18260831484418253234 14394314 77 18337675218255129577 14840074 17 17313105254781598870 15119646 104 17676201338908222074 15183329 4 17967530181845069413 15419008 47 17489868232714881016 15849732 13 17917991694008717797 15927050 60 17621881315858827628 17857418 61 18259984872632641545 18681886 176 18272931660693606777 19377110 9 18187360991942047864 19489759 90 18344149185299141561 20511986 3 18113606893916261826 20567600 75 16988570073779258388 21033648 29 16486964055777663251 21065198 48 18335701577227986050 21267235 1 18339931510830809695 21315763 178 18187359913731481731 21623969 137 15864074251901522202 22224240 67 17203322330009584814 23035841 295 18407760326786248098 23402539 116 18342736326100995767 23536379 177 16008745805745875709 23557571 272 18130517357472452020 23559900 14 18272085050084473105 23622692 88 18408603677715898653 3004659 81 18261116300426216564 3009799 131 18410285896801006101 335352 9 18411981361264392317 3383291 50 18337676425104276435 339767 52 18259984881359616075 3411729 13 18127685153175214688 34797466 226 17704078421496934788 397830 11 16844434115204921610 4325135 7 18114181926219276926 5104073 3 18058456395789845611 5486654 2 18334580153014857542 59682541 35 18271239521526711104 59755656 215 18341902861769719494 67856867 119 18337675329517993229 7226269 152 18411136922811022329 > 485.78 17.89 1.93 1.07 9.25 0.05 -0.07 1.22 -0.79 -1.98 -0.3 1.55 0.04 -0.85 > 1025.932 > 273.8 > 2 5 10 $$$$