52949478 -OEChem-05092406503D 48 51 0 0 0 0 0 0 0999 V2000 -6.0592 -0.5033 -0.0349 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9005 0.6143 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3128 -1.1765 -1.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.8867 2.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 5.1700 0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 4.5128 -1.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 0.3159 0.3992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 0.6400 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 1.9225 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.2596 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -0.3013 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 2.8703 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 0.8345 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 2.5395 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 0.0119 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 2.2263 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 0.0005 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 1.4966 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -0.2389 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 1.0853 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -0.6502 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 1.2657 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -1.6446 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 -2.7648 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 4.2258 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 -1.7193 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -4.0315 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 -2.5452 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -5.0786 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -3.5921 -2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -4.8588 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 3.2600 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 3.2073 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -0.7461 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 2.3311 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -0.7665 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7100 1.6100 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -1.4927 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 1.5045 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 -2.0883 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -2.5402 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 -1.2502 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -4.2295 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -1.5744 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 -6.0650 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.4214 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -5.6739 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 6.0783 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 4 23 2 0 0 0 0 5 25 1 0 0 0 0 5 48 1 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 52949478 > 0.8 > 1 2 18 16 9 8 17 5 10 15 12 7 11 6 14 13 3 4 > 43 1 1.2 10 0.31 11 0.09 12 0.09 14 -0.15 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.4 24 0.09 25 0.63 26 0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.65 6 -0.57 7 -0.62 8 0.31 > 5 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 25 anion 6 13 15 18 19 20 21 rings 6 24 27 28 29 30 31 rings 6 7 8 9 10 12 14 rings 6 8 9 11 16 17 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0327F1E600000001 > 103.3651 > 55.932 > 10554248 39 18411973651924807437 10928967 22 17829622656142605707 1100329 8 18048869990758513888 11421498 54 17989211429963293152 11505856 67 16530339042702672845 11756154 67 17764880087004075807 12107183 9 17696201309757974953 12236239 1 18272369828044190337 13533116 47 18130501951767639667 1361 2 18411135865753208314 13690498 29 17546182804702563174 13692114 37 17909823580702162290 13785724 45 18125450704975864871 14251757 5 16754103334278092886 14790565 3 17978512267192111559 14863182 85 18410013251986665340 15250474 111 18199176468875915903 15324884 4 16978683059628868902 15484559 13 18335987579321773028 15664445 248 18410866434244571612 161222 619 18191040082334819955 17492 89 18269836420088462475 17818456 19 17629489592678019289 1813 80 18265619771209524227 18365409 1 17912636101787619502 18681886 176 18266732674841280976 19319366 153 18128250284601996669 1979834 28 18342449348611991002 20028762 73 18342736364365486478 20739085 24 18410285909395841976 20775438 99 17471531514195250468 20775530 9 17842264878939506726 21133410 58 18264750105675492575 21197605 99 17973733772615851635 21344244 181 18200049429684424078 22033318 11 17768847215890313185 2255824 54 18336263552208519832 23559900 14 18336259145935779217 239999 70 18334013908230637971 25222932 49 17895467124583199107 255183 313 18055039243385869474 3117164 225 17911815578635365457 3178227 256 18189055455145687344 38695281 34 18194118740503640100 394071 54 18411142424790807307 4144715 1 18261402105621699985 5309563 4 18338796693933531302 613672 6 18048857638115767119 70251023 43 18122352276544845706 7399639 24 18125701432503119944 > 607.49 11.52 6.88 1.42 26.89 1.43 -0.04 3.56 1.33 -9.74 -2.94 -0.66 0.96 0.15 > 1343.561 > 327.1 > 2 5 10 $$$$