23831 -OEChem-03292402423D 33 33 0 0 0 0 0 0 0999 V2000 -4.1444 -0.2686 -0.0639 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -1.0395 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 -1.6675 0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 -0.3762 -1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7603 0.8378 0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 0.6096 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 0.3666 -0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.6616 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 1.7407 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -0.7651 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 1.6378 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 0.7079 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 0.2685 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 -0.3962 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -0.9941 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -0.7746 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -1.5183 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 2.6818 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 1.7867 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 -0.8198 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -1.7180 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 2.4753 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 1.7445 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 0.6764 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 1.6754 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 0.2883 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 1.1319 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -0.3610 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -1.3891 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -1.0048 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -1.9101 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 -1.8446 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -2.4885 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 23831 > 0.8 > 1 11 21 22 10 7 14 23 25 15 9 24 16 2 3 20 8 4 6 13 12 5 18 19 17 > 17 1 1.38 10 0.27 11 0.27 12 0.27 13 0.27 14 0.11 15 0.28 2 -0.68 3 -0.68 32 0.4 33 0.5 4 -0.65 5 -0.65 6 -0.81 7 -0.81 8 0.27 9 0.27 > 6.2 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 4 1 3 4 5 anion 6 6 7 8 9 10 11 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00005D1700000001 > 18.2564 > 45.725 > 100836 57 9799686017921424602 10680689 15 17022621988062949797 11471102 20 18409164441657819916 12032990 46 18409450284647815112 12715332 25 18131068272521626902 13288520 33 18410577253969736076 13675066 3 18060416936664809337 13690532 89 18411419510004648036 13740256 8 18335425698366957986 13760787 5 18335424581817924956 13862211 1 18410851045445568174 14123238 8 10735873967444989554 14251731 8 17967530159974678159 14252887 29 17775012258642426238 15196674 1 18409732901742883273 15242439 84 18113330921293726455 17834072 33 17917429856425588160 17834072 8 18261105258381536749 17834076 25 16877664547846274587 17862501 102 17847061086219423752 18186145 218 18040428923827084681 187816 3 17385447600850717344 200 152 18272933825520634937 20374829 77 18260265239602475602 20645477 70 18335423499617807562 20871999 31 17313661555735334196 21267235 1 18410019835638994315 221490 88 18117566347036375347 23402539 116 18059851748991176861 23559900 14 18261106417579835248 26918003 58 18343023289755786209 2916195 48 8502363408981217958 42 15 18202848746753125824 4463277 17 18411421700691475400 465052 167 18412269445536518270 5104073 3 18342462581627789473 > 279.1 11.65 1.49 0.8 1.07 0.3 -0.15 -4.76 0.03 0.3 0.07 -0.66 -0.05 0.11 > 529.939 > 173.3 > 2 5 10 $$$$