59094909 -OEChem-04242401453D 53 55 0 1 0 0 0 0 0999 V2000 -4.1777 0.0964 1.7214 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 2.5570 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 1.8212 -1.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -3.4211 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -2.6179 1.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 0.1796 -0.7760 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5084 0.1217 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6896 0.2440 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 0.0986 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 0.1994 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7725 0.2099 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 1.2724 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1151 0.2141 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 0.3350 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 0.0213 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 0.3966 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0114 0.2652 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -1.1449 -2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 0.4930 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.0825 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 0.4370 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 0.8464 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 0.1738 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 0.5284 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0832 0.3905 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1635 0.3561 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 -0.9863 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 1.8827 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -2.2838 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -2.7686 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 0.9746 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 0.5086 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 2.0718 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8175 0.3704 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -0.4940 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0823 0.2389 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 -1.4554 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -1.0971 -3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 -1.9252 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 0.9954 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 -0.0817 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 0.5330 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 0.2172 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 1.7180 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 0.2853 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 0.0853 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 0.6989 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9937 0.4628 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1371 0.4008 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 -0.7447 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4498 -3.0319 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 2.9614 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 -3.7623 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 28 1 0 0 0 0 2 52 1 0 0 0 0 3 28 2 0 0 0 0 4 30 1 0 0 0 0 4 53 1 0 0 0 0 5 30 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 12 22 1 0 0 0 0 12 28 1 0 0 0 0 12 33 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 3 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 M CHG 1 6 1 M END > 59094909 > 1 > 1 26 6 19 12 15 16 7 28 9 21 18 25 20 27 11 13 8 22 10 17 2 23 3 5 24 14 4 > 42 1 -0.08 10 0.51 11 0.04 12 0.43 13 0.1 14 -0.15 15 -0.11 16 0.03 17 -0.15 19 -0.18 2 -0.65 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.05 28 0.66 29 -0.14 3 -0.57 30 0.71 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.5 53 0.5 6 -0.18 7 -0.57 8 0.33 9 0.33 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 3 2 3 28 anion 3 4 5 30 anion 5 1 6 8 9 11 rings 6 13 16 20 21 23 24 rings 6 8 11 14 17 25 26 rings > 30 > 0 > 1 > 1 > 1 > 0 > 1 > 1 > 0385B77D00000001 > 99.898 > 50.931 > 10 15 16950282944206581624 10299344 5 17703792513797236017 11181472 205 18057615274433739537 11315181 36 13470408903272146043 11719270 70 14562526280121735376 11796584 16 16630239298600767279 12236239 1 17632577137239637483 12516196 113 17676207970422304845 13150687 139 18271258196735480830 13533116 47 18201156559645491322 13835254 42 18335702676740620756 14118638 360 18342743974931971433 14251764 18 17489587862098087321 14840074 17 18201718444842240031 15183329 4 16988844969451458481 15276724 80 18343022173186641385 15352257 5 18335143086021005859 15419008 47 17312817199746803733 15537594 2 18060697295166268375 1577012 14 17561365063649227849 18608769 82 16081087117398457673 20157964 124 18334297565588661860 220451 1 17989202655439915655 22061861 79 18187645752442515651 23081809 10 17988647359302962401 23516275 137 17559420022478851055 23522609 53 17702407137573325649 24771750 20 17462868788307899493 3004659 81 16487254387436036441 3044373 193 17167584895388150596 335352 9 16415478260539453121 34797466 226 17822014211312475204 4073 2 17773865579272446507 4093350 32 18259987076077439204 4340502 62 18410852171022256202 5109719 28 16733280030856363180 70251023 43 18127422146900228482 > 587.8 23.73 2.13 1.93 19.58 1.82 -0.51 -6.14 -2.65 -4.56 0.22 0.27 0.2 -3.53 > 1250.143 > 328.2 > 2 5 10 $$$$