29921483 -OEChem-04242408433D 38 40 0 0 0 0 0 0 0999 V2000 -4.1533 -2.2002 -0.0715 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 2.8295 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 -2.3449 -1.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 -3.3108 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 -1.9865 0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 1.5481 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 0.4188 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 1.6496 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 1.5819 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 0.4021 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -0.7591 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 -0.7240 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 1.6662 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 2.8274 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 2.7924 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 0.4863 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 0.5649 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 0.4893 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 -0.3332 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -1.3826 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -0.4844 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -1.3070 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3918 -2.4237 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 -0.5440 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -1.7042 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 3.7897 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 3.7178 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 0.5220 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 2.4007 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 1.1833 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.2836 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 -0.5323 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 -1.9970 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7326 2.6405 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 -2.0383 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -3.3255 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -2.7265 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 -3.1439 -1.8491 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 12 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 38 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 29921483 > 0.6 > 1 15 8 13 10 18 9 2 19 4 11 14 3 5 16 7 17 6 20 21 12 > 33 1 1.49 10 -0.15 11 -0.15 12 -0.01 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 38 0.5 4 -0.65 5 -0.65 6 -0.6 9 0.1 > 3 > 10 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 6 17 18 19 20 21 22 rings 6 7 8 11 12 13 16 rings 6 7 8 9 10 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 01C890CB00000001 > 74.5721 > 50.828 > 10369192 42 17341503578996829120 10595046 47 18334864926837772668 10616163 171 18410857620908525622 10622 236 18335128796036947306 10693767 8 17839725300028911263 11036077 4 18200883877015176177 11545043 162 17917706886116266706 11796584 16 18269276764490644388 12107183 9 18192999214270528624 12236239 1 18042131973071035068 12422481 6 17275116058352521543 12616971 3 17749679489353346820 12760667 363 18412260670934150255 12839892 36 18130788945039088086 13140716 1 18342739615313533377 13167823 11 18334860511051878564 13533116 47 18265053720263309017 13540713 5 18338532931487150821 14251751 18 18342452617709954546 14347332 77 18410854395451169231 14420673 8 18125162637177349718 14866123 147 18411705366307034403 15042514 8 18411421678989961065 15188451 53 16773227522230178495 15196674 1 18409168801271112920 15250474 111 18334290947039310306 15352361 1 18409729590523681466 15537594 2 18188220826956381416 17492 89 18337953527244233171 17857418 61 18409727378610333806 18222031 100 18200869694458197039 19141452 34 18337675196083733036 20281475 54 18334858324845317052 21033648 29 16056607516717056560 21267235 1 18409177614016327777 22950370 63 18408609171053013912 23522609 53 18049198619638283437 23559900 14 18339352076139253009 25147074 1 18265635306191351085 3004659 81 17967810553200054346 314194 84 18266462185889493166 335352 9 18411138039919328805 351380 3 18408324410199819322 397830 11 18058430090222868882 44062 13 18409729521598509044 4409770 3 18044649794179353397 46194498 28 16588866939569155518 463206 1 18263927811514142922 465052 167 18340212993569559518 5104073 3 18273497875249889920 5486654 36 18334303075868088353 559249 180 18336263436381039657 76465 3 18411697720410743893 7970288 3 18339074999024826830 88748 71 18262523705358502003 > 448.72 13.62 3.52 0.93 12.11 0.32 0.12 11.29 -0.35 -3.68 -0.21 0.22 0.28 -1.58 > 973.447 > 246.3 > 2 5 10 $$$$