53347938 -OEChem-04232411023D 40 43 0 0 0 0 0 0 0999 V2000 -2.3092 1.8729 2.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 1.3442 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -0.1216 1.3971 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 0.0458 -0.7908 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 0.8287 -0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -3.5737 0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 2.1979 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.0205 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 2.0736 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 -1.1584 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -1.0662 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 0.9783 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 3.4510 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 3.2023 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -2.2662 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 -2.1096 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 4.5798 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 4.4556 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 -3.2995 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 -3.2220 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 0.5434 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -0.8859 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 -1.2288 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -1.8854 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -2.5747 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -3.2020 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 -0.1995 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 3.5637 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 3.1966 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 0.0614 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 -2.3348 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -2.0622 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 5.5553 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 5.3354 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 -4.1655 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -4.0276 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -0.4812 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.6908 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -2.8947 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -4.0193 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 53347938 > 0.8 > 1 9 12 6 10 8 7 4 3 5 2 11 > 40 1 -0.57 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.16 26 0.16 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 5 -0.55 6 -0.62 7 0.09 8 0.36 9 0.12 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 10 11 15 16 19 20 rings 6 3 4 8 10 11 12 rings 6 6 22 23 24 25 26 rings 6 7 9 13 14 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 032E066200000001 > 88.3875 > 50.779 > 107951 10 16669671895846149489 11014199 57 18410856542824599446 11552529 35 18130503042240719290 11578080 2 17771894198554798313 11720765 8 17840829110865800453 12107183 9 18340217349499496995 12156800 1 14868293643445589400 12422481 6 17909861763636566881 12553582 1 18409735079544451574 13004483 165 18337948996185611209 13140716 1 18340205181224033786 13785724 45 18268450000377116367 138480 1 14880308900381660214 13911987 19 17681570443487506332 14117953 113 18270120102525383015 14251757 5 17764890000031630350 14844126 61 17974277730101927570 15230672 131 17040363411506325614 15927050 60 16683437713007732069 16719943 64 16968856663797166358 16728300 4 17029938997158716547 17138139 8 16187477240659311999 19930381 70 18192148419771962723 20028762 73 17837202680867695093 20775438 99 17762566920671532829 20775530 9 18410849975671806978 21033648 29 17478588133062732616 21133410 171 17323458187138882947 21133410 52 17836907260490707646 21133410 58 18264469850132221447 21421861 104 18053688016240530363 21796203 349 18046944659687371730 2255824 54 17977668937083202700 23598288 3 18044389226944358780 23728640 28 17832416501828446224 238918 7 17260188796293405447 3380486 145 18334297552219164925 3383291 50 17760355600802766075 392239 28 17486476377134917208 463206 1 18261958560519115162 5265222 85 17113831687593666590 5309563 4 18337109067944170494 5364581 5 18122318235567293224 550186 72 18408878513623404332 563151 97 17905336478514661453 56633871 153 18341620248452822643 613672 6 18265026150832027242 7097593 13 18342189885495698249 9709674 26 17835234546405005588 9981440 41 17111842670336235577 > 503.41 7.96 6.49 1.19 1.42 3.96 0.25 -10.23 1.26 2.3 -1.16 -1.11 -0.05 -2.04 > 1121.926 > 262.3 > 2 5 10 $$$$