34272299 -OEChem-04182421283D 48 51 0 1 0 0 0 0 0999 V2000 1.6424 -3.8198 -0.2381 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 3.1868 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 2.6894 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 0.9941 0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.2657 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -1.9542 -0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 -0.0887 0.5724 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7953 -1.2075 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 -0.8620 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 0.4294 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5735 -0.6209 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 -1.6331 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 0.9778 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 2.3208 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -1.0936 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 0.2030 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.8662 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 2.7085 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -3.2429 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 -2.1990 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -0.7560 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 -0.8466 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.4926 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 0.3110 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 1.6505 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 1.5597 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9408 3.9327 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3603 0.2881 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1384 -2.2118 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 -1.1289 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2076 -1.4437 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -0.9920 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2302 0.1514 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 -2.6184 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 1.9717 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 0.6315 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1986 2.3099 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 3.8002 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8886 2.3704 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -3.9360 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -2.7781 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 -1.8131 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 0.6177 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5842 0.2342 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 2.5876 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 4.7238 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 4.0051 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 4.1148 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 34272299 > 0.8 > 1 39 34 15 4 10 11 19 37 20 18 46 28 48 16 2 5 35 50 43 8 22 17 13 23 52 24 29 6 51 26 3 21 49 30 12 44 14 45 42 36 7 40 9 38 33 31 47 41 27 32 25 > 35 1 -0.08 10 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.17 18 0.06 19 -0.11 2 -0.57 20 0.46 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 4 -0.48 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.58 7 0.3 8 0.14 9 -0.14 > 5.6 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 5 6 20 cation 5 1 5 17 19 20 rings 5 4 7 8 9 10 rings 6 21 22 23 24 25 26 rings 6 9 10 12 13 15 16 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 020AF42B00000001 > 95.2205 > 40.682 > 10 15 18114743836769513754 10411042 1 17474953126157894534 10673678 19 18342460335481328970 10835480 77 18337106744909825165 10838868 160 18343293799470669625 11991303 11 17203322342699529743 12107183 9 18336252497906790178 12144603 126 18131630089980269183 12422481 6 17458345221455853180 12633257 1 15864075411896359654 12925494 130 18337388215312818521 13402501 40 18409449193705055448 13785724 45 17761489197872440786 13911987 19 17489585628868087135 14202776 33 17774151444090986135 14556957 393 16916508026050363705 14739800 52 18041553629242487115 14790565 3 18411702097314649800 14931854 50 17918284155828633240 15419008 145 18115856431269093936 15510800 12 11458689592247791680 15979999 66 17768541491365075742 16126227 98 18268151049172820248 16760501 71 18337392737986454764 19611394 137 17969798547432401747 20058555 10 18410012130462864661 20691028 202 18339640152786685000 20715895 44 18412824677718123080 21033648 29 18341321275963483944 21033650 10 14045482028293150362 21315764 268 18334008359702415214 21585482 111 18335139761236485284 23559900 14 18050005489574741835 23569914 2 17390185344726235453 2747138 104 18043266801993574491 2748736 6 18412255156032546936 2838139 119 18411976979722549502 3246875 12 18338516455670447275 335352 9 18412547614074304414 3411729 13 18336546019348971762 3472631 163 18272654593086870614 34797466 226 18060146401402695343 4073 2 18041006145503696106 5104073 3 18115032875199879651 5109719 28 18339934782646252467 5219985 13 18341894147381308894 5364581 5 18261681462498889249 550186 72 18338516456187165213 7808743 9 18267298919203156770 7970288 3 9007067855102810616 > 532.82 19.33 4.31 0.75 5 0.94 0.04 17.37 1.39 3.03 -0.16 -0.5 -0.06 1.11 > 1151.212 > 297 > 2 5 10 $$$$