69615415 -OEChem-05082402153D 35 38 0 0 0 0 0 0 0999 V2000 5.6722 -0.7214 -0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.1924 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 -0.5611 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -2.6451 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 0.9361 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -1.4518 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -0.1013 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 0.7229 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -1.5677 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 2.2549 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 0.5673 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -0.6810 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 1.8164 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 -2.9879 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 0.0763 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 0.6561 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.5922 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 3.3321 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -3.5103 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 3.1143 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 0.1679 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 1.3678 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 2.4735 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 1.0126 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -1.1971 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 1.6570 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 -3.4680 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 1.1694 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -1.0451 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 4.3418 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -4.5730 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 3.9517 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 1.1635 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 2.2708 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 1.5445 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 69615415 > 0.6 > 1 3 2 4 > 32 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 0.02 2 -0.25 20 -0.15 21 0.42 22 0.06 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 4 -0.62 5 0.1 6 0.5 7 0.1 8 0.18 9 0.44 > 2 > 7 1 1 acceptor 1 3 acceptor 3 2 4 6 cation 5 4 6 9 14 19 rings 6 2 3 5 6 8 9 rings 6 5 8 10 13 18 20 rings 6 7 11 12 15 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04263F3700000001 > 76.3066 > 35.68 > 10165383 225 18196661700603960073 10319926 262 18340751699344783242 10366900 7 18059563698377493752 10411042 1 17977666734155934907 10493431 412 18268720420276649945 10616163 171 18410012156549049626 1100329 8 18264210373939797465 11405975 8 18408881811899129946 12107183 9 18046053862438391362 12173636 292 18265052436142343741 12236239 1 17385723607901478282 12390115 104 18199200494279579697 12403259 226 18057037119488611314 12500047 106 18411135801470980638 12788726 201 18188201108714507827 13140716 1 18193003840477346331 13583140 156 18060413647453038014 138480 1 16752684959772128779 13911987 19 16773517767624928964 13965767 371 17463412707224016148 14508225 48 18124863810632626679 14790565 3 18124321501733730993 15042514 8 18335991968884201531 15099037 37 18340486767769855774 15230672 131 18119535337162706246 15463212 79 18186795851096356672 16087824 20 18410572882869441591 17844677 252 18337960082034363152 19591789 44 18122348969699374915 20510252 161 18342178830487313769 20645477 56 18338241466051947596 20645477 70 16917075408868586902 20693207 138 17843711931226319702 21033648 29 18340477851260306096 21065198 57 18411699885817936054 21065201 7 18411697695353142282 22224240 67 18269847437133459233 23227448 37 18410855490605071900 23402539 116 18411693300920941183 23493267 7 18341044138676615968 23557571 272 18343026605439221468 23559900 14 18200316490598297910 23845131 108 17978808809426287465 3091708 16 9272619687229238755 3298306 158 18129947759031385502 4214541 1 18410856555972647736 5104073 3 18342736334738514074 559249 180 18264486201050793018 59755656 520 18263078825343761479 633830 44 17841146654392300013 7364860 26 17402046700404312063 7808743 9 18408884023343680712 81228 2 18339363088735703619 84936 182 17693653715156405337 9709674 26 18343588417200020286 9981440 41 18190463749389385017 > 431.94 9.55 3.73 0.85 14.61 0.52 0.01 -2.37 -0.36 -5.91 0 0.56 -0.02 0.95 > 970.26 > 227.6 > 2 5 10 $$$$