54677764 -OEChem-05042417523D 39 41 0 1 0 0 0 0 0999 V2000 1.5657 -2.2222 -0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 -0.0614 -2.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 2.3699 -0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -1.0157 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 1.8540 -0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -1.5087 -0.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5482 -0.4583 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 0.0614 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -0.4483 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 0.9127 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 -0.8590 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -2.8162 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -0.3371 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 1.5217 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7615 -0.3741 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 0.4255 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -1.3666 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 1.3554 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -0.9289 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 0.4304 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6989 0.5941 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 1.3937 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 1.4780 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 -1.7268 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 -1.1364 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -3.5655 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -3.2264 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 -2.6701 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 2.8360 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -1.0580 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 0.3747 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -2.4356 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 2.4145 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 -1.6519 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 0.7680 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6440 0.6593 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 2.0799 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1528 2.2312 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -2.4090 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 39 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 54677764 > 0.6 > 1 24 4 13 28 18 32 15 20 34 23 25 9 29 3 5 30 11 21 31 17 6 2 22 16 33 8 12 7 10 19 27 14 26 > 34 1 -0.53 10 0.12 11 0.05 13 0.62 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.37 29 0.37 3 -0.57 30 0.15 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 0.45 4 -0.73 5 -0.55 6 0.44 7 -0.14 8 0.03 9 0.03 > 4 > 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 5 8 9 10 11 14 rings 6 7 15 16 21 22 23 rings 6 9 10 17 18 19 20 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 36 > 0342510400000001 > 64.428 > 40.623 > 10688039 33 17749105556683721220 10906281 52 18261127282984431862 11089746 13 17775558754175300656 11128504 68 9871745797564774466 11370993 144 18408041792767082714 11405975 8 18334579091625023379 11552529 35 18195521730009864902 11961588 58 12967116225595875886 12107183 9 17839185108225677667 12166972 35 18340202003238878729 12236239 1 18060133249753573998 12467345 10 18412827966893042817 12507557 5 18410295830901995569 12596602 18 18343298193000167074 12633257 1 18260831509597336623 12670546 177 8142088671480036376 12892183 10 18125438863355423344 13583140 156 16271921661949202870 13914758 101 17968086505281287261 14251764 18 18408323311109756013 14251764 30 15719396135320766105 14341114 176 18408606963439726434 14466204 15 18130787849722168152 14790565 3 17467644023732781412 15142383 8 16588296155505747557 15188451 53 17241339100561382819 15209294 21 18273214209507138922 15238133 3 18409740542484792140 15475509 84 18129095620461302920 15527383 91 18333730221651724644 15537594 2 17312818269335604106 15788980 27 16225763034085448551 17349148 13 18272653467678526365 173720 79 12750948880995065772 17980427 23 17988927773502365557 1813 80 16950286200002425398 19141452 34 18187642535211363119 19489759 90 17775565342918747059 20511986 3 18201142287748501065 20715895 44 17983304721014997929 20739085 24 18261115205526171180 21033648 29 17895740855955154517 21065198 48 18338237183905990094 21298829 104 18270120094400139385 21403212 168 18261104128926463547 21421861 104 17968650498431934978 23402539 116 18202277009940032941 23559900 14 17915762914792854623 23622692 88 18408606950459892135 2838139 119 17418086586267811817 33382 64 15140952916766823216 345986 75 17970330547519152704 34797466 226 16343707685157226280 351380 180 17775566433761416489 351380 3 11818996287919490745 3633792 109 18335687318617214463 5104073 3 18262513814238665586 5171179 24 17623295961815817959 6328613 192 18338243760181889556 653340 110 18054230929708091553 7495541 125 13190345685984335678 9971528 1 18270690770191857758 9981440 41 18060146427446974323 > 445.76 13.33 2.22 1.22 0.52 0.47 -0.15 -2.63 5.04 0.41 0.16 0.59 -0.24 -0.84 > 973.205 > 240.2 > 2 5 10 $$$$