3213217 -OEChem-05092412063D 47 50 0 0 0 0 0 0 0999 V2000 -0.0005 1.4484 -0.7485 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -1.2314 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 2.8674 -0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 -0.7619 0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 1.1130 -0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 1.3276 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -1.5758 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -0.8897 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 -1.5002 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 0.4645 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 0.5871 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -1.6041 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 -0.9597 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 0.4196 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 -2.1069 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 1.0629 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.6559 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1763 0.3729 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 -0.9890 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 2.7032 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -3.3814 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0744 2.5296 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 -3.3074 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 3.4692 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.9785 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 3.5765 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -2.5447 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 -1.7842 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -2.2910 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -0.8407 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -2.6728 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 -2.7224 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1345 0.8855 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0635 -1.5301 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 2.7701 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 3.2461 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -4.2646 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 3.0986 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 2.7443 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1068 2.8947 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 3.4522 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 4.5114 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -4.1207 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 -1.4311 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 4.6013 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 3.0685 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 3.5828 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 11 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 3213217 > 0.8 > 1 17 47 55 26 41 56 11 48 2 25 43 20 6 22 36 46 53 9 28 30 62 10 51 57 31 4 8 27 18 38 61 37 58 52 19 40 45 23 50 44 42 29 60 12 21 5 13 24 34 54 59 49 16 14 32 15 39 7 35 3 33 > 32 1 -0.24 10 0.41 11 0.64 12 -0.15 14 0.31 15 -0.04 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.25 21 -0.15 22 0.14 23 -0.15 24 0.28 25 -0.01 26 0.28 3 -0.56 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.79 43 0.15 44 0.15 5 -0.62 6 -0.7 7 0.51 8 -0.14 9 0.55 > 5.6 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 4 6 11 cation 5 2 15 21 23 25 rings 6 1 4 7 8 10 11 rings 6 13 14 16 17 18 19 rings 6 5 8 10 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003107A100000001 > 77.579 > 40.648 > 10050765 1 18410291424312892627 10369192 42 18118399781710232404 10411042 1 18195246603859805610 1100329 8 17980767038828617728 12107183 9 18054235332465846801 12166972 35 18131067096174880571 12236239 1 17387141883623675231 12403259 415 18041272189443146621 12516196 113 18340486643363951806 12788726 201 17756711832475459154 13140716 1 18336549322737601793 13533116 47 18343863338082757441 13540713 4 18115013143988220309 13757389 114 17255695608226397924 13955234 65 18341893038952328864 14341114 176 18411984633354160547 14739800 52 17489017266370033881 15196674 1 18409166615301395401 15475509 8 17769952181060241910 15664445 248 18200043828799650278 15927050 60 18197779014945011574 17492 89 18410012182756872243 17844677 252 18412268303006327411 1813 80 17987526901141061966 20642791 35 18410294696946096950 21033648 29 17344039911249765259 21065198 57 18410009927713912355 21267235 1 18335147454181742899 21279426 13 18336826369186292677 21709351 56 18341323384971754839 22182313 1 17823117017296283853 22950370 63 18264492780107266446 23559900 14 18339635651449358339 24771750 20 18191038978944482204 249999 5 18412822521549828896 3004659 81 17970072141281877422 335352 9 18264769858002284893 3411729 13 18335979869955807080 3421961 26 18411417293785712064 350125 39 18336268938413552525 38695281 34 18198907096969014286 4073 2 18188495790979111627 4093350 32 17418096512221887228 5104073 3 18333735719710926729 5385378 56 18340770441954763384 59755656 215 18338803420037400980 6669772 16 18341053038255054780 6823239 73 18337383847087589466 7495541 125 18335986376267115294 9709674 26 18261957453034380491 > 512.24 14.53 4.47 0.83 8.79 1.97 0 1.43 0.26 -9.29 -0.08 -0.39 -0.16 1.52 > 1100.532 > 285.3 > 2 5 10 $$$$