40671437 -OEChem-04262403343D 44 47 0 0 0 0 0 0 0999 V2000 -0.9562 3.0276 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 0.6130 2.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 0.2318 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4782 1.3760 -0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 1.2166 1.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 1.2553 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -0.1044 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 2.1506 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 0.0570 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -0.3533 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 1.9197 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 1.0947 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -0.4873 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -0.8054 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 0.2603 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 -0.5530 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -0.4457 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 0.4979 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 -1.0734 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 -1.3915 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 -1.5255 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -1.4401 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -1.2157 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 -2.2086 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 -2.0966 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 0.7678 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 1.8925 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.5480 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -1.1435 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 2.6821 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 2.9073 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -0.6799 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -0.1313 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 -0.1595 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 -0.7013 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 0.1656 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 1.8721 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -1.1808 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5617 -1.7401 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9044 -1.9817 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -1.5428 -2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 -1.1440 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -2.8963 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 -2.6973 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 20 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 40671437 > 0.8 > 1 5 7 14 8 4 6 9 11 12 3 10 2 13 > 36 1 -0.57 10 0.1 11 0.62 12 0.12 13 -0.15 14 -0.15 15 -0.18 16 0.03 17 0.09 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.54 6 0.37 7 0.37 8 0.3 9 0.3 > 4.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 6 10 13 14 19 20 21 rings 6 16 17 22 23 24 25 rings 6 3 4 6 7 8 9 rings 6 5 12 15 16 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 026C98CD00000001 > 85.9948 > 40.622 > 10 15 14836121078592016026 10076449 9 12035740830098893097 10319926 262 16702036269875990293 10622 236 17460577140414811186 11089746 13 10881689035537659662 11545043 162 17774997973085334280 11809386 21 18115015308377229052 11963148 33 18336539448397941438 11991303 11 17534049771263010901 12166972 35 17458628938452938942 12236239 1 18271531987266884841 12422481 6 17704077278481720902 12596602 18 17632294579820671890 12760667 363 18187366519116603561 12892183 10 16271936982012833189 12895836 83 12757140286927160963 13009979 54 18201165437685835425 13583140 156 15769773520469627249 13690498 29 17894622652507763767 13782708 43 18272645715474021330 13862211 1 18260828181535895530 14251764 30 18131350778833541050 14347332 77 18261106340539267460 14556957 393 17168156593815389164 14767858 380 17821737130889077334 15183329 4 14129051500730994466 15188451 53 17846774139797353967 15348495 7 16343696656050637890 15880784 105 18272650168700778632 17349148 13 18334864896408595304 17780758 139 17775566429540081267 17857418 61 18408321081921697370 17870717 6 15719390655490959755 17913733 40 14333416639942341054 1813 80 18410023142716664821 18222031 100 18261386759017385120 18393751 57 12823301221553698285 18927931 339 18187933832767269037 19377110 9 17845931952550841336 19784866 240 18410011074475156551 19841028 212 18125150783310647767 20028762 73 18342455958941900822 21033648 29 14189313547000961273 21315759 148 17131835339915540862 21637258 2 18342733044218519167 21756936 100 8646765616799594845 22061861 79 17022901263584115630 22393880 68 14634871980660563896 23402539 116 18187647972671355040 23522609 53 18122096215117095740 23559900 14 16008752449960283189 270888 7 9295299347634679295 2748736 6 9943802279586467918 2767999 5 9511461113268112030 2838139 119 10737290160339643422 3004659 81 17821721758283116510 312425 54 17489314040283982994 314194 84 18187367606355246346 3472631 163 11602811407136242679 34797466 226 15213028175540983102 351380 3 18408323285171400462 3737641 26 18129105515775853958 397830 11 17418082244308693474 4098825 35 15936681559188676087 445580 204 10881395435457069214 46194498 28 14852473058422377644 474113 269 17631722894595218135 484985 159 18337101290401573437 4938544 92 17917152680627102745 5104073 3 17703793655857883696 5385378 56 11023839366069786620 559249 180 18413671306035036519 59682541 52 13479398445657955136 6009941 240 17060062476022588786 6431902 208 18114181904444202106 7226269 152 9079112276339015230 7970288 3 18335696156826940010 > 487.81 17.46 2.31 1.64 14.28 0.76 0.46 -14.55 0.83 -1.3 -0.71 -1.09 -0.14 -1.72 > 1069.351 > 260.5 > 2 5 10 $$$$