443354 -OEChem-04242402433D 48 50 0 1 0 0 0 0 0999 V2000 -0.4210 0.4017 -0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.6455 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 1.7641 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 2.6113 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 1.8295 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 0.3126 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.5817 -2.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -2.3939 2.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 0.5627 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 2.1216 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.5036 -0.9051 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2073 -0.3945 -0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7778 0.4098 -0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2867 -1.5462 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -1.9707 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 0.6086 -0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6330 1.3093 -1.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9544 1.4352 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3144 -2.5303 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 0.9533 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 0.1022 0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1952 -0.5062 1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4260 -2.6605 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 1.9063 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -1.8913 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 1.2963 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 -0.2529 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -0.5863 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.0185 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -1.2513 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -1.9651 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 1.2501 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7868 0.7764 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 2.2201 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -3.5649 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -0.5843 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 0.1294 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 -2.2104 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -3.7191 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 2.9213 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -2.5913 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -1.8591 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 3.1029 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 2.6634 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 0.9115 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -3.0098 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -2.4139 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 0.7645 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 43 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 21 1 0 0 0 0 6 45 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 25 1 0 0 0 0 8 47 1 0 0 0 0 9 26 1 0 0 0 0 9 48 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 443354 > 0.8 > 1 33 83 44 26 100 90 9 29 31 27 50 76 98 58 79 39 59 41 66 74 91 94 80 56 8 45 70 32 30 89 99 48 49 61 7 62 37 84 92 19 51 63 43 73 88 68 85 47 22 65 4 67 25 15 13 2 35 87 16 86 46 93 53 5 54 69 12 10 96 21 64 20 55 75 36 102 18 52 72 97 3 60 38 101 71 34 42 24 6 82 40 11 77 28 57 17 23 95 81 78 14 > 34 1 -0.56 10 -0.57 11 0.14 12 0.14 13 0.56 14 0.14 15 -0.28 16 0.56 17 0.28 18 0.28 19 -0.29 2 -0.56 20 -0.12 21 0.28 22 0.28 23 0.42 24 -0.07 25 0.28 26 0.71 3 -0.36 35 0.15 4 -0.68 40 0.15 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.5 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.65 > 6.8 > 19 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 9 10 26 anion 5 11 12 14 15 19 rings 6 2 16 17 18 21 22 rings 6 3 11 12 13 20 24 rings > 26 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C3DA00000001 > 63.5153 > 96.719 > 10319926 262 18040987407082921594 10366900 7 18411412921356478665 11045977 3 18261673679996945778 11488393 25 17986133832952262926 11578080 2 16083314573052504126 1200032 147 13755590285840244763 12236239 1 16415479350237267220 12596602 18 16773516667785929009 12633257 1 18263934254212441915 13402501 40 18335421249039276193 13583140 156 18335415785529476817 140371 6 18335145258641721237 14081887 123 18114185250149541267 14178342 30 17748829622177495979 14790565 3 18046632489012276412 14955137 171 18334580187680830548 15099037 37 18041561446135517913 15375358 24 18334857195305425587 17138139 8 16627106794895877799 17913733 40 18202561795993709050 1813 80 14201396041318041082 20261772 1 18268995469797253554 204376 136 18060698411783931958 20600515 1 17182220223882382886 20645477 70 18201151036222239548 21033648 29 18130209550035951976 21133410 32 16525886733285242962 21756936 100 18118682352272192476 22122407 14 17489602177098005177 23557571 272 18114760251781084767 23559900 14 18042694909501153934 469060 322 18050552230115431271 49207404 50 18410295817505358190 495365 180 18129082472943527065 5104073 3 18263083219549343553 633830 44 16988581081759157038 8272917 22 17988363637678541285 9709674 26 18334862684342481023 9862522 239 18199180866357813838 > 476.37 10.66 3.03 1.73 1.39 1.08 -0.17 -5.1 4.18 -0.69 -0.47 0.86 1.09 2.82 > 1008.552 > 261.9 > 2 5 10 $$$$