2032749 -OEChem-04262419303D 37 40 0 0 0 0 0 0 0999 V2000 5.0134 -0.0657 0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -0.5139 0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 0.4521 -1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 -0.0817 0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 1.0081 -1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -1.7286 1.9053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 -0.7092 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 0.8004 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -0.8985 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 0.8924 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 1.4697 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -1.4151 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -1.3646 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -0.7288 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 0.2950 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 0.0832 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 -2.1221 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 -1.7087 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 1.1634 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3283 -0.0550 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 1.0188 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4326 0.7345 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 1.8082 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3466 1.6660 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 2.2151 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -2.1224 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -2.8783 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 -2.0887 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6535 0.2489 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 1.5250 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4635 1.9197 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -0.7715 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 1.1600 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -1.6766 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3594 0.6241 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 2.5339 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2064 2.2807 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 2032749 > 0.6 > 1 5 2 6 3 4 > 34 1 -0.06 10 -0.06 11 -0.14 12 -0.11 13 0.09 14 0.09 15 0.77 16 0.05 17 -0.15 18 -0.15 19 0.14 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.12 5 -0.66 6 -0.85 7 0.03 8 0.49 9 0.49 > 2.2 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 3 4 6 9 cation 5 1 4 8 10 11 rings 5 2 13 14 17 18 rings 6 16 20 21 22 23 24 rings 6 4 5 7 8 9 15 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 001F046D00000001 > 72.3154 > 45.804 > 10 15 16225767441091172596 10366900 7 15482677878946333122 10411042 1 17625812044554391327 105312 117 17704075101228531863 10591671 39 18060420244512372399 10670039 82 17846223206920106857 10674148 151 18410017637897302334 10693767 8 11815631748496476404 10906281 52 17896611759859332500 11089746 13 18341890831122983948 11524674 6 15791731923339126105 11724838 91 18187367658069147739 11796584 16 17632581561399545918 12011746 2 15698001851205466752 12236239 1 18409163320544852539 12390115 104 17131561540451310827 12596602 18 18259706701002519523 12760667 363 8574709101162292433 13583140 156 18040723610323482809 13631057 29 18263078985403120987 13911987 19 14692293997196727720 14251764 18 18114180873361536710 14294032 229 17917713496930745527 14341114 176 17313106311264101027 14739800 52 18130491003479174000 15048467 5 18411134753683563824 15081414 286 17894628145908078612 15183329 4 15410901729925742355 15188451 53 14635449242310146873 15238133 3 18411425046429022164 15348495 7 15647346276709160025 15475509 8 18261973868678694932 15575132 122 18339643326873122289 1577012 14 18341891862489822967 18785283 64 15647635473825728966 19489759 90 17561084734727243295 19784866 240 10519987075850853443 20511986 3 18337096926034519673 21033648 29 16487245591000142154 21150785 3 9151172082885922416 21298829 104 18269277872920254681 21623969 137 16443062794380048544 21637258 2 8142084230568144307 21756936 100 18409449227906869819 22122407 14 18041010526956068757 221357 26 13686300153778274043 22393880 68 15051721002389252255 22950370 63 8142077663884921487 23035841 295 8214144058036792189 23198884 109 17632298973461256861 23559900 14 16128371609975469858 25147074 1 18337936957181939907 2767999 5 18412826880630573077 2838139 119 18131349721939549569 312425 54 16009036038852344137 3178227 256 16515399686785634992 33382 64 12757417346545986512 3472631 163 18272936050161038285 397830 11 13190626108788907420 4015057 19 13254509915832292259 4098825 35 14548473384090421403 465052 167 8358244965536241217 5104073 3 17387408154927484536 59682541 52 15769220423213595957 6328613 192 18341334500094422048 7808743 9 18273497862470099201 7970288 3 10737580444421522049 > 461.36 16.71 1.9 1.33 1.12 0.28 -0.12 -11.27 -1.38 -1.32 -0.12 0.44 0.11 -2.08 > 1031.711 > 243.2 > 2 5 10 $$$$