60192862 -OEChem-04182415023D 58 59 0 1 0 0 0 0 0999 V2000 7.7912 -0.1646 -0.8525 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 -1.6782 -0.6947 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6779 -0.4023 1.0148 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 -2.7925 -1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 1.6464 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 0.0523 2.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -0.6062 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 1.0427 -1.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -1.4672 1.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 1.2841 -0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -1.1733 -0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9366 -2.2941 -0.3286 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9271 -0.1215 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -1.8518 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 -1.8022 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 1.9586 -0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0536 2.5279 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 3.1027 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -0.2934 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -2.4292 2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.6155 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.6371 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 -4.1253 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 0.4920 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 2.5516 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 1.3965 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 2.4264 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 0.3236 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 0.5662 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5733 -0.4218 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -0.6877 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -3.1070 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.2029 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 -0.6084 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 -2.6656 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -1.0569 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4565 -2.5392 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1616 -1.0432 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 -2.3069 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 1.4385 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 1.5670 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 2.6426 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 3.5098 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 3.6793 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3557 3.7914 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5240 2.7215 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -2.4155 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -2.1851 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 -3.4275 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -4.4774 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 -4.7858 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -4.1898 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -0.3111 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 3.3824 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 3.1486 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 1.9900 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 0.5116 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 1.5819 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 19 2 0 0 0 0 7 28 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 26 1 0 0 0 0 10 28 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 60192862 > 0.8 > 1 39 27 26 40 22 4 62 50 46 2 51 21 59 58 60 64 5 33 36 3 61 63 41 12 47 11 7 18 6 25 37 24 54 32 8 56 16 19 13 28 23 15 20 31 34 42 48 9 17 53 10 52 30 57 29 38 35 55 49 43 14 45 44 > 32 1 -0.34 10 -0.55 12 0.28 13 0.27 14 0.3 16 0.27 17 0.28 19 0.54 2 -0.34 20 0.3 21 0.09 22 0.08 23 0.28 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 0.57 29 0.06 3 -0.34 30 1.02 4 -0.56 41 0.36 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.37 6 -0.57 7 -0.57 8 -0.9 9 -0.66 > 6.8 > 8 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 21 22 24 25 26 27 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0396785E00000001 > 89.0181 > 40.597 > 10165383 225 18060425686657838787 11200772 48 18410296891136581542 11315181 36 18060425707737341520 12498461 61 18117265975485814826 12788726 201 18335412427202817896 13761468 95 18042393639199628613 13947920 75 18334007272996834560 13994607 96 11675146116674738347 14251740 79 18334293193121966065 14251751 93 18334570283348569669 14279260 333 18040992930274259794 14674994 50 16988552554549636590 14713325 29 18409174333405489131 14931854 50 18114445852181480951 15082195 135 17751932560594131084 15183329 4 17313379046214589890 15297060 5 18130506324128925137 15439362 3 17837214771406134053 15484559 13 14793845629724567980 16628084 112 17315911066832363722 18681886 176 18409440367906770521 20775438 99 16685384458906905063 21236236 1 18409169913182371900 21987440 362 17829894226871997485 23198884 109 17240764020702509886 23402539 116 18334295344705967764 23559900 14 18272361001659693512 249057 3 18411980239392302349 3383291 50 18261111919396447483 38695281 34 18194119621394214821 392239 28 8790599351363079351 397830 11 17917134114053012336 4015057 19 18187935040118218836 44062 13 18270118053536157007 444769 64 18261961743147332328 5080951 261 18265026116830491740 5085150 59 18201710718444884078 5283173 99 18411416228423540792 531348 171 18412265042704565806 559249 180 18408604742794064724 59755656 520 17240489091387723697 6669772 16 18117846503611308195 70251023 43 17402888325159003871 > 557.14 14.56 3.83 1.69 28.92 1.26 -1.01 1.42 4.56 -6.16 1.31 -0.75 1.19 -0.76 > 1146.839 > 321.1 > 2 5 10 $$$$