856590 -OEChem-04182402183D 47 50 0 0 0 0 0 0 0999 V2000 -5.6951 1.3455 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -1.1068 -0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 0.5965 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 2.3521 0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 -1.7964 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -2.9519 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 -2.2851 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -4.1249 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 -3.4592 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -4.6006 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 0.1728 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 1.2577 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 1.9382 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -0.1040 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 1.2802 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 2.6100 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 0.5298 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 1.9407 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 0.9737 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 1.6087 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 -0.1273 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 0.9955 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 1.6307 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 1.3242 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 -1.1451 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -2.6034 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 -3.3093 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -2.6045 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -1.4744 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -3.8406 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -4.9537 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -3.8231 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -3.1214 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -5.0387 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -5.3941 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -1.7168 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 -1.1488 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 3.6565 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 2.4483 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 0.7202 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 1.8500 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 -0.0887 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 0.3742 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -1.1803 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1942 0.7563 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 1.8880 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 1.5922 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 47 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 M END > 856590 > 0.8 > 1 12 2 10 5 6 11 9 8 7 4 3 > 28 1 -0.53 11 -0.07 12 0.17 13 0.14 14 -0.18 15 0.05 16 -0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.85 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.08 3 0.33 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.45 5 0.37 > 4.2 > 8 1 1 donor 1 2 cation 1 2 donor 3 3 4 13 cation 5 3 4 11 12 13 rings 6 15 19 20 22 23 24 rings 6 3 13 14 16 17 18 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000D120E00000001 > 55.3343 > 40.713 > 10906281 52 18059592282187052852 1100329 8 18337665296558857202 11421498 54 17417538995412639009 12160290 23 17979665603144488055 12236239 1 17346878931893209805 12422481 6 18049194277895281555 12549972 3 17630879611614222576 12553582 1 17043741110951292743 12592029 89 18335697179181494529 12643181 29 18412553098805264966 12788726 201 17979056512125615778 13004483 165 17764583618149172914 13052359 8 18338517546602442974 13083527 12 17831006936633151163 13140716 1 18411136913719830451 13540713 4 17914621807435613536 13681431 1 17618492191049895475 138480 1 17690279309438273527 13911987 19 18408043996032902941 140371 6 17543061741845900612 14790565 3 18339931419840827416 14866123 147 18410290354455437010 15927050 60 18411135831647340142 16728300 4 17390485430196444954 17138139 8 17699533091998809887 18915476 22 18119235178666041605 19427546 20 18048323542159199428 19591789 44 18410011039535467991 20028762 73 18201158853691128183 20197701 30 18410853274316894883 20567600 347 18261678078048588659 21033648 29 18337375094087703840 21033650 10 16843917233561802120 21049683 118 18125974248245851561 21421861 104 17836095476678691865 21524375 3 18410296899847620879 22956985 138 17752486456244756867 23558518 356 17683800287138191056 23559900 14 17542493947364457115 283562 15 18199191676938801864 3178227 256 18337684026699901041 3298306 158 18190175694105772238 335352 9 18413109451198400100 3383291 50 18268149743814667730 340366 18 18187655734257859092 3759504 43 18187368739762323606 38695281 34 18270397188113783133 404807 14 14614649526964325724 5104073 3 18196361736505151728 532947 4 18196940972146130358 550186 7 16444451404440956941 59755656 215 18261394378537606421 59755656 520 18411696603729796781 6138700 20 18195251010274445598 6669772 16 18341054008675765734 81228 2 17903626733273511665 9709674 26 18124874809975189164 > 473.1 8.44 4.99 1.14 3.08 7.88 -0.07 -7.84 0.39 -0.99 -0.18 -0.72 0.48 0.31 > 1033.565 > 258.6 > 2 5 10 $$$$