49778418 -OEChem-04252404393D 48 51 0 0 0 0 0 0 0999 V2000 6.2379 0.5053 0.0114 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 6.0384 -0.0839 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 0.8509 1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 -0.3357 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 -1.2200 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -1.3441 0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -3.5180 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 -2.7155 0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -2.0278 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -2.2961 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -1.4162 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -1.8085 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 0.5015 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 0.0301 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -0.4796 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -3.3579 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 1.9590 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -1.6781 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -0.5633 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 -0.2343 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 -1.0871 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 0.0275 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 2.4773 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 2.8189 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0072 2.0357 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 -2.3639 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 3.8553 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 4.1971 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 4.7153 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9896 -3.5660 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 0.6647 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 -0.0064 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 -4.2142 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 -2.3368 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -0.3526 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 -1.2991 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.6918 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 -3.7013 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 1.8431 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 2.4585 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 2.6480 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 1.8167 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9697 2.5498 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 4.2600 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 4.8669 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 -3.2626 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 -4.3121 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 -4.0047 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 28 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 49778418 > 0.8 > 1 10 7 8 3 4 9 5 2 6 > 42 1 1.2 10 0.14 11 0.05 12 0.15 13 -0.03 14 -0.18 15 -0.15 16 0.08 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.11 26 0.57 27 -0.15 28 -0.15 29 0.19 3 -0.65 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 5 -0.57 6 0.33 7 -0.57 8 -0.54 9 -0.2 > 5 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 10 cation 5 6 7 9 10 16 rings 6 11 18 19 20 21 22 rings 6 17 23 24 27 28 29 rings 6 6 10 12 13 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F78EF200000001 > 83.6346 > 45.803 > 10050765 1 18266178327644361278 102385 1 18122623856038868435 10411042 1 18266459987499474187 10670039 82 18409454687490317380 10937287 8 18050285873349502308 11059845 2 17903888112768171466 11621639 148 17907572880310466866 12236239 1 17531238513441367498 12788726 201 18261386763011919491 13383665 225 18265638553154309972 13402501 40 18201155563534806034 13617811 41 18337674238406077830 138480 1 15744724094884620811 13965767 371 17680147370392315068 14068700 675 18262238940241664348 14394314 77 18122635108768547565 14848178 96 17835234550225907608 14955137 171 18120658191394020779 15198563 99 18411698790485602133 15320467 1 18122064204936841620 15439362 3 17690274233730915485 16087824 20 18410573947963483957 18608769 82 18413671309486199577 19427546 62 17689434884951493585 19611394 137 17827087508472435043 20238998 120 18339922731864974145 21033650 10 18190203264308304606 21049683 271 18044378468668415487 21133410 127 17393334204985530492 21133410 221 17412984968881066160 21796203 349 17901700329394852395 21927370 108 18265069083826265763 22122407 14 15430325728286145302 24771293 8 17985541393531275747 249057 25 17822016415585259614 283562 15 18334857208322813619 350125 39 18411420652144351448 4197921 191 18187929525948974638 46194498 28 17917440847779376350 469060 322 18339092548513458195 550186 72 18409730668713960405 6677587 24 15293464925036174719 7808743 9 18337671893628266608 9849439 229 17978219470386911280 9981440 41 18263926535981910474 > 581.41 14.13 6.54 0.89 19.03 8.88 0.04 -2.07 -0.96 -11.91 -0.22 0.98 0.15 0.59 > 1274.131 > 319.7 > 2 5 10 $$$$