49829401 -OEChem-05072414113D 54 57 0 0 0 0 0 0 0999 V2000 2.6054 -2.5542 -0.8318 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 3.7775 -0.5943 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5458 0.6209 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 4.6518 0.5774 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3731 4.0040 -1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 3.5822 -1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8657 -0.1706 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -0.7062 0.8153 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7846 0.3767 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 0.1251 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5864 0.4496 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 1.7299 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -1.1633 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9118 -0.1195 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0814 0.1869 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.4295 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 -1.3267 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 2.1914 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -2.2070 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 0.1603 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -1.2776 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -1.0373 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 -0.6758 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 -0.9463 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -0.0982 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -1.5359 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.2157 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -2.8055 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -1.2697 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6419 -2.3173 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 0.1217 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 0.4829 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9439 -0.5064 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2104 1.1764 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3960 1.5299 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 0.0681 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 1.6824 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.4787 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3371 0.2094 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1440 -1.1850 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3145 -0.8768 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6321 0.7439 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 1.4932 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 2.2598 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 0.8405 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 -1.7574 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -0.6704 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 0.1413 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 0.4056 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -2.2031 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 -3.6210 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 -1.5935 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 -0.9085 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 -2.7631 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 23 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 28 2 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 27 2 3 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 49829401 > 1 > 1 15 2 14 12 17 20 5 11 18 19 13 16 21 8 4 7 9 10 3 6 > 39 1 -0.08 10 0.37 11 0.37 13 0.33 14 0.28 15 0.28 16 0.1 17 0.33 18 0.11 19 0.04 2 1.34 20 -0.15 21 -0.15 22 -0.11 23 -0.15 24 0.03 25 -0.15 26 -0.15 27 -0.18 28 -0.15 29 -0.15 3 -0.56 30 -0.15 4 -0.82 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.82 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.82 7 -0.84 8 -0.18 9 0.51 > 8.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 4 2 4 5 6 anion 5 1 8 13 17 19 rings 6 13 19 23 28 29 30 rings 6 16 20 21 24 25 26 rings 6 3 7 10 11 14 15 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 02F8561900000001 > 90.6963 > 50.886 > 10050765 1 18264772249772210223 10162869 55 18201144521537949927 10299344 5 16988839450350521843 10483366 6 18264502827312392452 10554248 39 18271232903092988413 10763959 59 18338792321651711637 10937287 8 17617657000890858820 11578080 2 16951988347830601546 12107698 1 18409728422318931505 12166972 35 18272651216525053816 14170010 4 18273210885677524098 14251764 18 17132109118163495307 15183329 4 16773802515334661849 15328684 2 13840533022669047613 15348495 7 18187650245347559947 15419008 47 17894908490992386429 15439362 3 18265332992534246164 15840311 113 17704067409395564202 19301679 30 17975404725738042978 19309040 13 18123754420137042956 23559900 14 18201708574670504531 24771293 8 18128799993978204002 249057 25 17846788395025911985 249057 3 18343863307601800615 3004659 81 18131343090462585187 3103668 31 18047187458731923692 3178227 256 18408042892442527058 335352 9 17847056675167230783 3411729 13 18041842951636429364 397830 11 18041851735329593435 4073 2 18271802453821319119 4403749 210 10086192355577822462 46194498 28 18334292067883037972 4625314 4 18410007750809188575 54076057 255 18186527613936768118 57359948 33 12895081703832268595 57724786 102 18335979873770752437 58902169 19 18130780162068234367 6609424 69 17821996601941684348 68570916 9 18270400620262651223 9962374 69 18341321262888969975 > 591.65 22.25 4.09 1.37 40.75 6.63 -0.07 -3.8 -1.68 -10.68 1.82 0.5 0.34 -0.73 > 1246.826 > 334.1 > 2 5 10 $$$$