69560435 -OEChem-04232412133D 39 42 0 1 0 0 0 0 0999 V2000 0.3741 -0.6133 0.0238 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -1.5840 1.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 1.5564 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 2.9953 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 -0.8886 0.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2266 0.4547 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -2.9756 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -3.7605 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -1.7106 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.5950 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 -3.0191 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 1.8735 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 0.5500 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 1.8358 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 2.7474 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 0.1005 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 3.9463 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 0.4931 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -0.7264 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 0.0588 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -1.1607 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 -0.7680 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 -0.6892 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 -3.0169 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 -3.4435 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -1.0943 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -3.9779 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -4.7213 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 -1.2201 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -3.5696 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 2.7163 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 3.7455 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 4.2084 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 4.8046 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 1.1351 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -1.0377 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 0.3641 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -1.8027 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6806 -1.1058 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 69560435 > 0.6 > 1 11 15 12 6 10 18 17 21 2 4 16 5 20 8 3 14 9 19 13 7 > 31 1 -0.08 10 0.04 11 -0.29 12 0.26 13 -0.01 14 -0.15 15 0.48 16 0.05 17 0.14 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 -0.15 26 0.36 29 0.15 3 -0.62 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.55 6 0.17 7 0.27 8 0.14 9 -0.29 > 2.8 > 8 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 15 cation 5 1 10 12 13 14 rings 6 16 18 19 20 21 22 rings 6 2 5 7 8 9 11 rings 6 3 4 6 10 12 15 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0425687300000001 > 44.6205 > 40.675 > 10319926 262 18269252622906898242 10411042 1 18194119852895271715 10616163 171 18410013213179491782 107951 10 18195813959837113487 11370993 144 17417545635084106810 11552529 35 17632576106131514354 11578080 2 17345457357873643977 12107183 9 17979375350083605739 12363563 72 18264491874006213138 12523318 42 18339906165827811738 12553582 1 18123762107854306142 12616971 3 16950852401910909420 12788726 201 18189630491157846914 13140716 1 18338519771664540937 13583140 156 17774993605694391988 138480 1 16465300086413202087 13911987 19 16962117219785147636 14790565 3 17835242246612240288 14844126 61 18409441501086540386 14866123 147 18410857634125737235 15042514 8 18409735088535234803 15099037 37 18341326769057577142 15131766 46 15938133030232615188 15230672 131 17976547109818960238 15927050 60 18124031226990782351 167882 2 17399510131348217757 17859628 70 17038955507987626347 1813 80 18125455338628678199 18927931 339 18411983576834702622 19141452 34 18130511919922665647 20554085 129 17767094546425324833 21065198 57 18341609270864164264 21065201 7 18339357475403182858 21133410 52 16544377603355912886 21133410 58 17620455240409061399 21452121 199 18048308148241724297 22122407 14 15769779082362612506 221490 88 18340771537461326952 22224240 67 18198351646266681145 2255824 54 16970274518511061597 23557571 272 18272089375205996324 23558518 356 18187372077152924848 23559900 14 18198905808721282228 23598288 3 18335151902955296581 23728640 28 18409449150844871667 3091708 16 9130471542498368665 3759504 43 18190463757815964357 4015057 19 17702922786904280840 4073 2 18411417273028560394 497634 4 15647921295230169330 5104073 3 18341888581335399760 5364581 5 18198887284348773320 5385378 56 17547297705472934849 550186 72 18194396921542121932 559249 180 18191584147432564914 56633871 153 18199762508088827591 59755656 520 18192987119510604908 7970288 3 18191870243478530354 9709674 26 18343301436227852990 > 441.66 9.59 4.35 1.07 14.97 0.6 0.05 -3.03 0.61 -7.82 -0.1 0.1 -0.68 0.85 > 959.454 > 241.6 > 2 5 10 $$$$