51361440 -OEChem-05052405553D 56 59 0 1 0 0 0 0 0999 V2000 -1.6125 -3.0952 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 2.5515 -1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -0.7863 -1.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 -0.4175 1.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 1.0461 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 0.7152 0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9145 0.5585 0.9190 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7436 -0.7090 0.5391 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2805 -0.6768 0.2163 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8939 -1.9726 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3763 -1.8313 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 -0.8503 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -0.6773 -0.5728 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8160 1.8300 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 1.2195 -1.2831 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8520 0.2970 1.1601 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1929 1.6184 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -0.4956 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 1.7672 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -0.1054 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 1.2362 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 0.1288 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -2.0813 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 0.1000 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8749 0.4010 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.2291 2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 0.4052 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -0.8996 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -2.2221 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -1.7176 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -2.7908 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 -1.8132 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -0.7851 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 2.6617 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 2.1619 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 0.5877 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 0.1837 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 2.4617 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 1.6359 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 2.0658 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 1.3864 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 2.7016 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 0.0010 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -0.8097 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 2.0338 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 1.5214 -3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -2.0231 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -2.6124 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -2.7073 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -2.9437 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 2.7844 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 0.8308 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 0.2058 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 0.1482 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 1.2779 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 -0.2762 3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 51361440 > 0.8 > 1 11 5 7 9 3 10 8 2 6 4 > 19 1 -0.68 10 0.28 13 0.06 15 0.28 16 0.14 18 0.49 2 -0.68 22 -0.12 24 0.66 25 -0.3 26 0.28 3 -0.57 4 -0.43 5 -0.57 50 0.4 51 0.4 52 0.15 53 0.15 8 0.06 > 3.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 6 6 7 8 9 10 11 rings 6 6 9 13 15 20 21 rings 8 7 8 12 14 16 17 18 22 rings > 26 > 6 > 2 > 0 > 0 > 0 > 1 > 1 > 030FB6A000000001 > 102.0409 > 45.725 > 10366900 7 17703790353412855864 10369192 42 14204534215345069198 104564 63 18045225933749688125 10863032 1 14996297915393793351 10948715 1 16271927103624754630 11132069 177 18341608205226685882 11578080 2 17824524482174261740 12011746 2 18130786776581360096 12236239 1 18131354069015541683 12422481 6 17608080966796623664 12553582 1 18342190980469797969 12592029 89 17458628874329200459 12633257 1 18341320176472825448 12670546 56 17632572717127517514 13140716 1 18196380440111441563 13224815 77 18341342118843418616 13583140 156 17023475251492633809 14178342 30 18340209690935212426 14289901 80 17989490705990632992 14787075 74 17560790061242309304 15238133 3 16153983526468920205 15375358 24 18131069350663490922 15788980 27 17095241419188310224 16752209 62 18264498299181933261 16945 1 18271538566592273483 17349148 13 18408040723246106595 17980427 23 18129371765072329460 1813 80 17313106303112289162 18981168 100 18117566347368593653 20600515 1 18340496624904702264 20691752 17 18262810544496131874 20715895 44 17823970144189087341 21033648 29 18271811181051622041 23175994 123 16153702081604504976 23184049 59 18186805768328901406 23227448 37 16701440403398610280 23419403 2 17477441719658418950 23557571 272 17915755355819302550 23559900 14 18272663346330180070 2748010 2 17755582646512173622 296302 2 18335701680322960180 34934 24 17894914078908088756 350125 39 18119542182659405339 5161694 15 14345788357652441090 9709674 26 17846225461619473422 > 505.72 8.09 2.23 1.92 1.2 0.59 0.26 -0.56 -1.62 -0.19 -0.06 0.72 -0.51 -0.05 > 1093.09 > 274.6 > 2 5 10 $$$$