70144197 -OEChem-03282413023D 44 47 0 0 0 0 0 0 0999 V2000 3.4022 -0.7868 -1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 0.8942 -0.5885 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 -0.5007 0.9553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -1.5640 0.3816 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7548 1.8264 -1.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 -0.8211 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -0.2546 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -1.9287 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 0.1978 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 0.6019 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -2.5205 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 -1.0633 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -1.1327 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -1.6171 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -1.6865 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 1.7136 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5902 0.3501 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2208 1.8511 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5080 1.1412 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 -0.7656 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 0.1510 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 0.5568 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 0.6051 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6755 1.4168 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 1.4650 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 1.8707 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 1.0283 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -3.3506 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -2.9387 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -0.8442 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -0.9491 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -1.8015 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -1.9242 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7311 2.2134 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8156 -0.1743 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -1.5348 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9897 2.4763 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4921 1.2693 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 0.2029 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 0.3403 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 1.8249 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 2.5423 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4580 2.4511 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8244 1.4989 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 4 36 1 0 0 0 0 5 24 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 70144197 > 0.8 > 1 34 21 24 16 10 29 23 28 26 32 8 11 3 27 13 14 33 20 18 35 4 17 30 15 25 6 31 36 19 9 2 7 5 12 22 > 42 1 -0.57 10 -0.3 11 0.44 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 -0.11 18 -0.15 19 -0.15 2 0.33 20 0.54 21 0.09 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.9 6 0.05 7 0.17 8 -0.14 9 0.14 > 5 > 9 1 1 acceptor 1 4 donor 1 5 cation 1 5 donor 3 2 3 9 cation 5 2 3 7 9 10 rings 6 2 9 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 6 8 12 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042E50C500000001 > 75.2994 > 45.787 > 10 15 17676209078196559581 10006869 2 18339350860837003324 10638233 991 17632293441854629441 10666366 153 11095883744999285945 10692045 39 17822559513883997250 10753850 27 9007061262063916454 10939801 23 17386011719331364196 12596602 18 16298379163304332224 12633257 1 16443346515978459438 12895836 83 18060133262839215519 12954195 1 12175634940852979483 13668630 136 10519981561139186605 13685833 64 8574711308258439942 13690498 29 16342277276907670599 13955234 65 18192429667131874283 14123256 34 9799691514841233929 14251764 18 16443068317586691223 14294032 229 18336833116195500514 14359421 15 12103580675156613900 14461889 52 17894922827867663379 14565420 104 18114177510634889674 14598715 104 18260537893328959261 14681490 219 17418375783210904632 14739800 52 18188758453682437937 14840074 17 17774999064587561741 14931854 50 17489593363782694296 15064981 194 17702395141475777456 15183329 4 16272211881410269105 15238133 3 17822017540587090350 15575132 122 17703228404535370289 15705408 1 15624497291861716233 16994733 274 18411695470438783353 1768 124 12901546845083510648 1768 4 18340496637889759897 18335252 114 17775284941984462756 19427546 20 18059285587062277343 20105231 36 14189569768139573893 2026 5 9655577401188671433 21033648 29 17968104109318661451 21130935 74 17750238015817936931 21150785 3 17417802951354755839 21298829 104 18343868796865521049 21307412 95 12895069652117346349 21585481 104 15984840206734328320 21585482 111 18265054635113566013 21585482 310 9222944928333370641 21637258 2 8358260336833946222 21792934 111 16226320392888106647 22864921 267 14924495326228059488 23522609 53 16056337033353162131 23576562 1 16987701550552928681 24771293 8 18186240641148867021 249999 5 18041558014636991050 25122255 55 9367337167822459429 25269216 80 16773783845523322413 2838139 119 18272640238947230468 2916195 48 18187083919502162915 312425 54 15574715806953210984 3472631 163 18060697321020507366 34797466 226 17846219913033306823 3627633 1 17620469546702186462 3918712 181 18341609361096057248 397830 11 18260276260953366035 4107672 100 14045473211215174995 44249763 50 18201142356072338675 445580 126 18342448228094992698 465052 167 8790878601404169258 5080951 261 16298667304645546715 5104073 3 16879354403525490873 513202 73 12035441740686127407 54039377 194 8430326749341865360 543368 44 18272369755324632305 5718773 13 7997673295830305553 59682541 35 17968385619414200865 59682541 52 16558760001325803612 6438161 24 10735876153767972660 6697151 62 17396109380153765935 6898599 12 17416957512158546142 9689198 14 18259707808961767104 9962374 69 11170208604105037226 > 509.27 22.93 2.27 1.49 1.78 0.33 0.08 -21.04 0.32 -1.48 -0.05 -0.59 -0.17 1.29 > 1129.563 > 272.1 > 2 5 10 $$$$