929526 -OEChem-04162419483D 36 38 0 1 0 0 0 0 0999 V2000 1.7005 -2.4062 0.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 1.5727 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -0.8155 0.9315 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -0.8748 -0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -0.0034 -1.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -1.6802 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1402 -0.8241 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 0.0693 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 0.5629 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -2.6934 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 0.4682 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 1.5115 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.3192 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 1.4128 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 1.9265 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -0.2994 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -0.5649 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 0.3488 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2075 0.1300 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 1.3160 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 2.1625 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -2.2692 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -1.3622 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -3.3262 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 -3.3424 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -2.1813 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.0343 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 0.0681 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 1.9166 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7853 1.7531 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 2.6597 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 0.6424 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 -1.5200 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 -0.7604 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9465 1.5275 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 3.1640 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 929526 > 0.8 > 1 9 11 13 8 7 2 6 10 12 17 16 5 15 3 4 14 > 31 1 -0.57 11 -0.15 12 -0.15 13 0.62 14 -0.15 15 -0.15 16 -0.14 17 -0.11 18 0.09 19 -0.15 2 -0.28 20 -0.15 21 -0.01 23 0.27 27 0.37 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.73 5 -0.57 6 0.48 7 0.01 8 -0.15 9 0.23 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 7 cation 5 2 18 19 20 21 rings 5 3 5 7 8 9 rings 6 8 9 11 12 14 15 rings > 21 > 1 > 0 > 1 > 0 > 0 > 1 > 2 > 000E2EF600000001 > 29.368 > 40.703 > 10 15 17894635859015487033 105312 117 17704075131066657526 10753850 27 9223228533549919847 12390115 104 18342746246806107863 12555020 224 10735870669269198765 12596602 18 17749107772807380521 12760667 363 8646770002092741485 12788726 201 17560241310324343768 12892183 10 17095802101626125283 12895836 83 18201997750449314459 13167372 99 18408884023670410072 13540713 5 18268687503157319574 13631057 29 18270391836944105503 13668630 136 9223232953404064128 13685833 64 9079110068282245692 13785724 45 17902501598736921162 13885169 86 18337114561355197564 14123256 34 9007054686152721945 14211702 104 8430055173922231040 14848160 23 9655575197531805642 15183329 4 14908186326356376860 15188451 53 13334739059081287025 15348495 7 17458350779439062720 15519825 34 16081662196022967369 15575132 122 17988364750471294465 15778101 99 18411420643960774046 16110190 28 17968099762980693364 17134984 74 13038898924426165748 17780758 139 13406792212355146189 17857418 61 8574716801774825624 17870717 6 13326568549905771013 18222031 100 11024109837556477998 193927 3 8214146291361673026 19784866 240 9727631721980699043 200 152 8646765595250885631 20281389 69 18408602578468209688 20398071 356 8574444144345472520 20526848 3 18342742900957863273 20621476 66 18337112362938226764 21033648 29 18336821013715684528 21033650 10 14979685355724481699 21307412 95 11599705265920133165 21315764 119 13542470843274029049 21637258 2 11169916103936747307 21756936 100 18335416915354347930 22224240 67 18114185229186615707 22288116 15 17060046099470609901 22393880 68 12895070682666578703 22849339 104 15338822210253803805 23198884 109 16128657440228184657 23559900 14 17315935256173259103 270888 7 18341894056817489937 2748736 6 18342733005527416648 2767999 5 18201433675377907544 2838139 119 18341887494033693188 2916195 48 18113618967454414033 293599 30 18342739619887432162 312425 54 16009029445402259585 3472631 163 18343303695275168892 465052 167 7853576816673844856 5104073 3 13985532243894755885 5364581 5 17532104958367976805 5718773 13 8430018851246639297 57724786 102 18269558230313307867 59682541 35 18114756992797836289 59682541 52 16773809043706012196 6327066 14 18412821361692290341 6608658 132 16773518759667462321 77188 2 17401484845209895006 7808743 9 18411978087375712330 7970288 3 8430312433140077704 > 405.49 18.27 2.37 1.1 15.16 0.66 0.01 -15.34 -2.29 0.26 0.58 -1.37 0.07 -0.44 > 882.427 > 223 > 2 5 10 $$$$