40990885 -OEChem-04182403043D 52 55 0 0 0 0 0 0 0999 V2000 1.0850 3.0752 -0.9982 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 1.2116 2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 3.7690 -1.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 0.4456 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -4.9166 -0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -5.5068 0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 0.8219 -0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 2.4907 0.3974 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 1.1063 0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 1.8871 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -0.5313 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 2.1267 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 1.6682 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 2.4034 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 1.2738 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.8716 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 3.0362 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 2.6481 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 3.1762 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 -1.4192 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 -0.9926 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 1.1975 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -2.7681 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -2.3415 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 0.1268 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -3.2294 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6153 0.1874 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 -0.8992 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2195 -1.8042 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 -0.7781 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9329 -1.8647 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 -4.6358 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2308 -2.8356 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 1.0491 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 2.3056 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9095 3.3085 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 0.5944 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 4.0461 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5062 3.2987 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 -1.0770 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 -0.3231 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6990 1.8191 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -3.4436 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -2.6585 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8942 0.9819 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -1.0127 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5602 -0.7191 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6569 -2.6587 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7851 -2.5160 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7536 -3.7987 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9419 -3.0034 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -5.8673 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 32 1 0 0 0 0 5 52 1 0 0 0 0 6 32 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 3 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 31 2 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 40990885 > 1 > 1 52 6 26 28 47 34 18 40 38 53 32 57 55 62 10 36 14 54 22 45 15 25 17 2 51 42 16 43 59 56 27 33 58 39 37 46 31 4 41 13 44 30 35 49 21 61 29 12 3 19 24 5 23 60 11 48 50 8 20 7 9 > 47 1 -0.24 10 -0.2 11 -0.02 12 0.12 13 -0.11 14 0.36 15 -0.3 16 0.62 17 -0.15 18 -0.15 19 0.77 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.12 26 0.09 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.63 33 0.14 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 52 0.5 6 -0.57 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 32 anion 5 1 8 12 16 19 rings 5 7 10 15 17 18 rings 6 11 20 21 23 24 26 rings 6 25 27 28 29 30 31 rings > 33 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 027178A500000001 > 100.9274 > 55.88 > 10190108 129 18410292536646320756 11103572 155 18410862036851928369 117089 54 18340772555073781131 11963148 33 18340480170901029983 12107183 9 17766573347416607832 12202916 173 17967809496738619424 12633046 712 18129650882006954849 13553639 21 18335991865869271491 13560911 43 18263078821545491410 1361 2 18337112375301084048 13692114 37 18338512054288435112 14675020 138 18200017569411450152 15183329 4 18060143176161324081 15250474 111 18271527489850602721 15347590 135 17917418883095910736 15361156 5 17898311423661919892 15467298 65 18343016701540698495 15475509 35 18131345328029523553 16067689 302 18338521954305304835 16993438 75 17829334931877683482 17134984 74 18339924925743877986 17324776 126 17537990377724153914 17492 89 18193556662676311250 18365409 1 17906741650300863100 19301679 30 18411423891304450097 19315092 285 18202003192447198664 19319366 153 18341889749255163580 20567600 247 18342458179644922033 20775438 99 18260833704342112690 21133410 52 18267583512770158206 21197605 99 18413670227808704866 22956985 138 18193268595468386898 23516275 137 16843075089132009366 23569914 152 17616497720556072029 23569917 315 18271532997381200566 24771750 20 17173512542746665325 25222932 49 18272652354986786492 260245 28 18270676588843856159 3534868 343 18335154106316757212 397830 11 11023816323881584093 404807 78 18043825396654920018 439807 62 18411699890149768123 44880168 125 16415482618744251996 50009960 94 17824246121491881282 7970288 3 18340203107287586113 9555976 147 17559965329481015321 > 638.68 19.52 6.44 1.14 38.93 7.71 0.12 11.63 -1.8 -8.58 -0.57 0.24 -0.46 -2.03 > 1388.308 > 350 > 2 5 10 $$$$