68839726 -OEChem-04192422023D 36 39 0 0 0 0 0 0 0999 V2000 -2.7642 -1.6127 -0.7112 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -2.6288 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 -1.7017 -2.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 0.6807 -2.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.0930 2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 0.8044 0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 -0.5918 1.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 -0.3031 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -0.0959 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -0.2173 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 0.9298 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 -1.4420 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 0.2391 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 0.3029 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -0.1200 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -0.6710 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 0.0338 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 2.1167 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 0.7708 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4668 1.2208 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 2.2621 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -0.0813 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 0.8115 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 0.3859 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -2.2827 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.5970 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 -0.7743 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 2.9430 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.8930 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 1.1114 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 1.3356 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 3.1890 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 -0.4118 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 1.1763 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0144 0.4184 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 0.6183 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 18 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 22 2 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 M END > 68839726 > 0.6 > 1 6 4 5 2 3 > 36 1 1.33 10 0.01 11 0.1 12 -0.17 13 0.05 14 0.03 15 0.12 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.37 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.53 5 -0.57 6 -0.6 7 -0.55 8 0.1 9 -0.01 > 1.2 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 6 1 6 8 9 11 12 rings 6 14 15 19 22 23 24 rings 6 7 10 13 14 15 16 rings 6 9 11 17 18 20 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 041A692E00000001 > 68.4862 > 55.88 > 10366900 7 16486971761212878801 11796584 16 17917996058096943334 12107183 9 17758671148962587896 12236239 1 18187081749905180072 12390115 104 17702955712914492833 12403259 415 16988556939726984690 12596602 18 17967256399128607113 12616971 3 17749383759205912554 13583140 156 17346595287894159414 13631057 29 17823142396833341211 13782708 43 16773789350980838271 14294032 229 18271521989290401965 14341114 328 18040436581347572128 14386348 63 16773798112370710326 14573314 32 17704357649783496716 14840074 17 17530688705775837070 15081414 286 16877944945498299196 15788980 27 17703791444318620598 16752209 62 18271794766119379615 16988056 13 15385004554616534165 17357779 13 15554450678166350400 17844677 252 17988361580631929400 19489759 90 18059856168480856477 20511986 3 18187353324924835829 20681677 155 18342176652764522505 21033648 144 17241328126508198788 21033648 29 16917057858993905170 21033650 10 18196118593610221820 21623969 137 15864073161248879912 21756936 100 18187370942906512408 21792961 116 16845304830684595564 22122407 14 17531541888535702085 221357 26 15123223287199791321 22393880 68 16343691141059143463 23175994 123 16056882459016653946 23402539 116 18411417336682689764 23557571 272 17846503638003362825 23559900 14 17703516502303698022 23569943 247 17679293067381171602 3004659 81 18129385913195691238 34797466 226 17775012331593923924 4098825 35 14548740574137872081 474 4 17676212385516562840 497634 4 17749668605732587447 508706 21 17203034283669608151 5104073 3 16661491873856221216 5283173 99 16988289668249573656 542803 24 18260831492380635100 59755656 520 17458068170575259274 633830 44 17967823738575586262 7808743 9 18270965644178854921 9849439 229 17766567850697336233 > 464.32 12.85 1.85 1.61 5.21 0.26 -0.14 -4.59 1.39 -3.53 0.05 1.49 0.34 -1.34 > 1030.121 > 246.9 > 2 5 10 $$$$