1809556 -OEChem-05231304223D 38 39 0 0 0 0 0 0 0999 V2000 1.6225 -0.7923 -1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 0.8474 -1.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5141 0.0211 1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5106 -0.0764 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 0.3005 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.2419 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -0.5916 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 0.6179 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 0.6839 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -0.6585 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 -1.6611 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 1.6634 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 -0.1798 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3045 0.1518 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 0.8898 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -0.8923 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -1.4553 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 1.4296 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 1.3501 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0236 -1.4062 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 0.9277 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 0.9286 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 -0.9006 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 -0.8396 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 1.5371 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -1.4908 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 -2.6568 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 2.6600 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 1.9040 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 -1.9065 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.2924 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 2.2469 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2260 1.6941 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 1.3267 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3894 2.0404 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2162 -1.7131 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9882 -1.4061 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 -2.1137 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 12 28 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 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 1809556 > 0.8 > 4 22 31 41 3 26 40 9 24 43 19 50 25 5 49 37 39 36 27 8 12 34 18 44 45 46 20 51 6 21 11 35 29 23 13 17 48 32 1 30 38 7 28 47 14 33 42 10 16 2 15 > 28 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.36 5 0.28 6 0.28 7 0.08 8 0.08 9 -0.15 > 7 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001B9C9400000004 > 84.618 > 30.449 > 10 15 18131634491224202369 10354089 29 18343301466498423740 10378564 45 10231755587492535390 106641 1 18410856593999528050 10670039 82 11383844757049086355 10693767 8 8285939986163178656 11724838 91 18272929461728354382 12555020 224 13479139008053263153 12596602 18 18411419466654094609 12670543 26 9223231849122234590 13073987 5 18410575037429014441 13177829 20 18411136965174918488 13533116 47 17604158111356668181 13668630 136 13551191078335675336 13862211 1 15791450426386262203 14251752 14 8935006962186776688 14251764 18 18410856589709835526 14341114 176 18343585114359210628 14528608 73 10951760867834853885 14848160 23 16443061711905832645 14849402 71 18266456689207768664 15188451 53 17022619779964489117 15575132 122 13686030748324498435 17870717 6 11746940884831874093 18222031 100 15357704084434819614 190975 80 17822292426662066272 19377110 9 18411136960874683132 20028762 73 17458348545666172786 20281389 69 16343699920135741706 20526848 3 15769779069451238464 21315764 119 9367349244880086497 21637258 2 15864069879561406991 22061861 79 12035451640010322082 2215653 11 12107788531866762805 22224240 67 18131069350980333495 23081809 10 15502383287610516630 23198884 109 7925913677906676343 23559900 14 12036027818763800103 29717793 49 11530481108565933938 3004659 81 8214144049557497700 312425 54 18041564624643549345 351380 3 15791731901394608387 3663271 9 18410856533885895098 5104073 3 18339080367564135123 559249 180 14562804435615739565 59682541 35 18338797926225057842 59682541 52 11023838275306407212 960060 61 8718823202410800166 > 388.11 20.33 1.55 1.27 0.09 0.01 0.01 0.19 -11.7 -0.03 -0.25 0.02 -0.01 0.75 > 814.647 > 220.9 > 2 5 10 $$$$