39885433 -OEChem-04192407323D 48 51 0 0 0 0 0 0 0999 V2000 -3.5037 0.7909 -1.6282 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 -0.9682 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7200 -1.7625 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1265 -1.6066 1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 0.4991 0.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 -1.5594 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -0.1545 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -2.0664 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -2.4535 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 -2.1713 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 2.2203 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 1.8626 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -2.5122 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -1.2519 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -1.3286 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -2.1433 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -0.8830 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 3.5615 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1105 2.8855 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -0.1337 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 0.1267 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 4.5543 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 4.2230 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 -1.8115 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 1.2272 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 -0.7322 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 1.4687 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6909 -0.4907 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 0.6099 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -3.5234 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 -1.8078 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4454 -3.2652 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -3.1467 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -0.9045 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -2.4930 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -0.2491 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 3.8277 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 2.6378 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.8281 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -0.6225 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 5.5987 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 5.0086 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 1.9024 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -1.5944 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 2.3252 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4665 -1.1598 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0697 0.7977 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3462 -1.5400 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 24 1 0 0 0 0 3 48 1 0 0 0 0 4 24 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 30 1 0 0 0 0 10 24 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 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 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 39885433 > 1 > 1 29 15 50 11 74 26 62 32 30 54 77 13 76 72 14 53 78 43 28 44 63 61 34 81 71 70 6 19 12 73 21 51 24 33 38 56 48 27 55 59 79 75 35 37 20 68 49 64 80 40 58 16 46 42 65 36 3 41 25 18 9 4 22 7 5 8 60 2 67 69 10 17 52 66 23 31 57 39 45 47 > 44 1 -0.08 10 0.2 11 0.04 12 0.23 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.42 21 -0.14 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.57 6 -0.09 7 0.33 8 0.03 9 -0.18 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 24 anion 5 1 5 7 11 12 rings 6 11 12 18 19 22 23 rings 6 21 25 26 27 28 29 rings 6 8 13 14 15 16 17 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 02609A7900000001 > 85.8928 > 45.803 > 10050765 1 18266177227953372462 100830 39 18411980239961507588 10165383 225 16845580829061630255 10369192 42 16988851591573688878 10670039 82 18411415103568714608 10816530 145 18270689782782416307 11045977 3 12179847234228325854 11135609 187 18048869707380986509 11315181 36 13479133505714996886 11434127 23 18058445418233719748 11477941 20 18058713831940030876 11505856 67 17771904931709745401 12107183 9 17831008036619844746 12128747 34 18342176657734918006 12390115 104 18334860468329221694 12655364 131 16878766220317582794 12664476 115 18131348644556438168 12741549 16 17531532083815422607 12788726 201 18334288760969457395 13073987 5 18335137562624322126 13560911 43 18261668281207373784 13726171 33 18270966721893939017 14068700 675 18261675990625801221 14118638 360 18260829276805751514 14251764 75 17838903628980957969 14739800 52 18338779158040946250 14932701 244 18413111662378609081 14950920 106 14635456873955647156 15183329 4 18272368660213817478 15338160 23 18270690770830460089 15347590 135 18040722488999922355 15419008 47 18059856216253154480 18608769 82 18413388748178032161 19611394 137 17972327480053695899 20721686 146 15625123953528246283 21033648 144 18043805386064321013 21315764 268 18272367620636520728 22956985 138 17250911620301854971 249057 3 10519988166351164114 25019877 29 17131567140593416823 2747138 104 18261685868876787818 283562 15 18335420145660312867 2838139 119 18271239427285395588 4197921 191 18260552264547559348 469060 322 18188226350632561705 48014 12 18186806863841475060 5104073 3 18041273258652925402 5283173 99 18343019983137526416 6299153 45 18117549636299919186 7808743 9 18268429036034609001 9980921 221 18269576978895523516 > 578.07 18.11 4.67 1.25 38.66 5.58 0.02 0.54 0.39 -8.22 0.67 -0.8 0.21 0.98 > 1253.084 > 316.5 > 2 5 10 $$$$