5754 -OEChem-05142400213D 56 59 0 1 0 0 0 0 0999 V2000 3.1144 -0.2859 -1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 2.1443 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 1.6729 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 0.5839 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 -0.0344 -1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 0.1629 0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9976 -1.0770 -0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4048 -0.9389 0.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1203 0.2887 -0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2007 -0.3456 -0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2023 1.3572 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 0.4571 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2481 1.5819 -0.0645 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8852 -2.2363 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -1.8232 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -2.2201 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 0.4723 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -0.8879 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -2.0894 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 1.5233 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 0.8977 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 0.4683 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 1.5076 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -1.0370 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 0.1333 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 -0.2757 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -1.2116 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -0.7923 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 0.0413 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 1.1932 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 2.2693 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 2.3364 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -3.1835 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 -2.3707 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 -1.9801 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -2.4726 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 -3.0685 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -2.4588 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 1.4674 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.4542 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -0.2458 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -2.0002 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -3.0161 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 1.3502 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 2.5298 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 0.3299 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 1.9601 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 0.7560 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 -0.7647 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 2.2162 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 1.7970 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 2.9701 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 -2.0073 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -1.0838 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 -0.6856 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 1.2578 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 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 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 5754 > 0.8 > 1 2 > 19 1 -0.68 10 0.34 12 0.14 13 0.28 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 49 0.4 5 -0.57 52 0.4 53 0.15 56 0.4 > 3.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 14 15 rings 6 12 18 20 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 12 16 18 19 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 15 > 0000167A00000001 > 85.0863 > 60.996 > 10366900 7 17917991672175146074 10498660 4 18408889524763672473 10906281 52 18341347607985845683 11315181 36 18130792282518495720 12011746 2 18341891904727391439 12236239 1 18060137604787030645 12403814 3 17240481403427723823 12516196 113 17775562044062305241 12596602 18 13614524056371416254 12788726 201 17988081067548850729 13140716 1 18265349476001296808 13224815 77 18343024371618182666 14849402 71 10303228262883412618 14931854 50 18411412878749210413 15196674 1 18408604725572198827 15238133 3 14273737309224184039 15375358 24 18409450292905420890 15788980 27 17095527309454736952 1601671 61 18260265248113354012 16945 1 18261122880046750585 17349148 13 18410004429580546211 18608769 82 18261959656616516491 18681886 176 18337386153770032520 19862831 5 18409730643049138363 200 152 17917708003124163943 20511986 3 18113885079285796338 20645477 70 18130507435860751606 21029758 11 18343300379565872769 21267235 1 18337964470652351643 21285901 2 17968650511269078327 21857420 4 12342185328057798381 221357 26 18341603807813301061 22393880 68 18413101771327272199 23402539 116 18409728474217079222 23559900 14 18340200890230348120 23569914 152 17049928088149316461 2871803 45 18411138013479345358 3004659 81 18187925019821925458 335352 9 18335420187923670678 34797466 226 17703794742473936260 34934 24 18333730204303173866 350125 39 18336554919000698507 3545911 37 18408041818700104899 3633792 109 18264201422821744903 465052 167 11167937000249878013 484989 97 18193835071553554375 5104073 3 18334017155252301027 5283173 99 18337104575445464629 59755656 215 18335706001593323438 59755656 520 18113329825560919743 9709674 26 18341059514554586038 > 505.72 12.37 2.14 1.19 2.59 0.54 -0.2 -1.82 4.07 -0.35 -0.31 -0.33 -0.22 0.2 > 1088.966 > 274.5 > 2 5 10 $$$$