6219464 -OEChem-03282406583D 51 53 0 0 0 0 0 0 0999 V2000 3.5356 0.8295 -1.0936 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 3.8911 1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 4.4637 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -0.7594 -0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -1.1426 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -0.8146 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 -0.8920 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1227 -0.5555 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.0510 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -0.9231 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 1.4431 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 -0.9806 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -1.0113 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -0.6725 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 -1.0660 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -0.7270 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -0.1969 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 2.2623 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1633 0.4185 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2830 -1.8493 1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -0.0582 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 -1.0790 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 0.1347 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 -1.9355 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 3.6455 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 -0.7268 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7962 -1.7491 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -1.7078 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1521 -1.1882 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1284 -0.1817 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 0.2350 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 1.3877 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 2.0039 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.9887 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -1.1282 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 -0.5169 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -1.2196 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -0.6167 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 1.7573 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 2.3826 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6307 1.2029 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 0.7746 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7539 0.3046 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8032 -2.6008 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -2.2807 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 -1.6782 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 0.9308 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1382 -2.7372 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 -0.5948 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -2.4094 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 4.7913 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 2 51 1 0 0 0 0 3 25 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 17 2 0 0 0 0 5 22 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 20 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 6219464 > 1 > 3 16 2 6 21 5 15 1 11 20 13 19 18 7 12 9 8 17 4 10 14 > 35 1 -0.08 10 0.03 11 0.14 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.33 18 0.06 2 -0.65 21 0.04 22 0.23 23 -0.15 24 -0.15 25 0.66 26 -0.15 27 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.84 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 6 0.1 7 0.37 8 0.37 9 -0.09 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 25 anion 5 1 5 17 21 22 rings 6 21 22 23 24 26 27 rings 6 6 10 13 14 15 16 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005EE6C800000003 > 78.6664 > 40.728 > 10 15 13973671842331926198 102385 1 17622731920671833742 11265709 11 18413109463492561824 11545043 162 17531245102321405091 11646440 116 18411142449953930122 11823591 26 8646490687215652792 12166972 35 17967821577821947372 12236239 1 18060702813956955878 12516196 113 18410854382450333074 12788726 201 18336539413767943994 13004483 165 18341888598072325220 13533116 47 18409728431605692042 13540713 5 17628919229726803471 13590594 115 18412827993190984065 13685833 64 18040720272770481354 13782708 43 17749394835979992627 14068700 675 17775000211180286745 14347329 18 17024283285898324333 14933364 13 17167863062538774326 15021287 119 18130224960742034895 15183329 4 18342454841975590623 15276724 80 18343864416336274700 15849732 13 17846495954675960519 16087824 20 18268711598741404001 16992727 255 18044085757862963645 17980427 23 16773516667923299761 18006028 8 18412541007480426118 1813 80 18202010936278377852 19301679 30 18267873791585339186 21236236 1 18339643330408154957 21267235 1 18261116249593607366 21641784 216 18261408710674779340 21792961 116 18187922842036045222 23559900 14 18197771301199020043 249057 3 18201147841827199367 283562 15 18336827468703162642 3004659 81 17967247599020230958 345986 75 18261939757357430946 4073 2 16009039418717260378 4098825 35 17313387841674453782 4258327 124 10519118504952687386 437815 12 18408037420843381239 5104073 3 18265042532986755730 5171179 24 18058994172835158169 5219985 9 18342736321205011728 58083652 198 18411695517266938793 5969126 39 18272082760650652284 6009941 240 17749389226736197077 6086070 43 18338498838526794191 > 537.8 18.33 3.15 1.49 4.07 5.77 -0.16 -12.26 -1.12 0.26 1.32 -2.55 -0.15 -0.17 > 1133.832 > 304.1 > 2 5 10 $$$$