2771 -OEChem-05042402283D 45 47 0 1 0 0 0 0 0999 V2000 -2.0573 5.0073 -0.1688 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -0.6063 1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 -2.2435 -0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 -1.0534 -0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 -0.2352 0.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9383 -1.2115 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -0.3360 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -0.8278 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -1.2495 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 1.1570 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -1.0954 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 -2.2038 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -0.0271 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -1.0245 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 1.6098 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 2.0026 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -0.2160 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 -0.7114 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 2.9110 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 3.3037 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 3.7579 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 -2.6712 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 -3.1365 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 -0.9001 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -1.0300 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -2.2236 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -1.5750 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -0.2593 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -2.1657 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.5528 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -1.8487 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -3.2044 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 0.3501 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -1.4142 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 1.0001 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.6946 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 0.0249 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 3.2676 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 3.9649 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1964 -1.8826 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -3.5834 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5844 -2.8741 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 -4.1724 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 -2.8055 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 -3.1188 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 2771 > 0.8 > 1 10 11 15 6 14 12 9 7 13 5 3 2 8 4 > 29 1 -0.19 10 -0.14 11 0.42 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.07 19 -0.15 2 -0.56 20 -0.15 21 0.19 22 0.27 23 0.27 24 0.48 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 5 0.57 7 -0.14 8 -0.14 > 5.6 > 6 1 2 acceptor 1 3 cation 1 4 acceptor 5 2 5 7 8 11 rings 6 10 15 16 19 20 21 rings 6 7 8 13 14 17 18 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00000AD300000001 > 68.2023 > 30.527 > 10169797 241 16958442622192899283 10764073 3 15119898312508227587 10940486 97 17628637750017724247 11101153 10 18263937682351049420 11640471 11 17826233991264653040 12553582 1 18337657733063530443 12788726 201 18334007281165120362 13134695 92 18193843875787345439 13540713 5 17823970131420334002 13583140 156 17630582567692695978 13590594 115 18337964497334596921 14068700 675 18334009532160038870 14251757 5 18337101277474564421 14347332 77 18411417276912545214 14713325 29 18199754648165832838 14955137 171 18193566781561907595 15219462 58 17836882851705748722 15842332 3 17679006107229472330 16087824 20 18338235948264300989 1813 80 18200883996931661119 18222031 100 18270955873049238959 200 152 18113338634944791782 20600515 1 17845107335619566359 20775438 99 17112394071477149391 21033648 29 9582969982279872806 21120745 212 18409174306992282429 21285901 2 17917164848026774983 21304303 172 18273219699277086217 21426921 1 18339080393755957836 22182313 1 17702075076909002744 22849341 161 18269008646931153675 23402539 116 18334020492589809530 23557571 272 18341894078329165366 23558518 356 18116441331998719418 23598288 3 18194389014058248618 266924 1 17968650510989814850 283562 15 18334574629302046738 4409770 3 18338513020287032117 5486654 2 18195237820493475557 59755656 520 18048879589408839148 6442390 28 17624998040333777977 70251023 43 18410859897288652586 7164475 11 18335985285651149990 77188 2 18268147737552692013 > 470.8 9.84 4.61 1.52 6.52 6.68 0.37 -12.23 -2.7 -7.72 -0.15 0.07 -0.15 -0.34 > 1015.556 > 263.2 > 2 5 10 $$$$