42628139 -OEChem-05052410593D 52 56 0 0 0 0 0 0 0999 V2000 -1.4663 0.3085 1.9093 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 2.1533 0.3841 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -1.0365 2.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 1.3843 2.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 1.1674 -2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -0.6869 -0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4502 -0.4873 -2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 1.7058 -1.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 0.8343 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 0.1754 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 1.0779 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 0.4723 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 0.9152 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 0.9997 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 1.4183 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 1.4994 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 0.3451 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 -0.2404 2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 1.6682 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 1.5934 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8133 -0.0697 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 -0.3625 2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 0.5390 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 2.8370 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 0.6154 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 0.7281 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 3.0260 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8089 1.9716 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -1.7889 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 -2.8280 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -2.7903 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -3.8316 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -3.7562 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -4.7975 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -4.7596 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 0.8018 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 1.7048 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 -0.4705 3.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 1.9955 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8659 -0.1697 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 -0.6849 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 3.6704 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 -0.0799 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 3.9939 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 -1.4738 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 -2.2084 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 -0.2994 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -2.0180 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 -3.8703 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 -3.7296 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -5.5788 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -5.5118 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 28 1 0 0 0 0 5 13 2 0 0 0 0 6 23 1 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 47 1 0 0 0 0 8 25 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 48 1 0 0 0 0 32 34 2 0 0 0 0 32 49 1 0 0 0 0 33 35 2 0 0 0 0 33 50 1 0 0 0 0 34 35 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 M END > 42628139 > 0.8 > 1 44 49 34 6 24 4 38 36 19 27 29 28 30 26 7 45 20 11 32 15 10 5 2 25 12 17 46 14 31 3 39 23 42 22 47 37 21 16 43 8 13 41 35 9 33 18 40 48 > 48 1 1.32 10 -0.01 11 0.09 12 0.09 13 0.4 14 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.19 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.63 26 -0.15 27 -0.15 28 0.19 29 0.42 3 -0.65 30 -0.14 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 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.5 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.36 7 -0.65 8 -0.57 9 -0.01 > 5 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 25 anion 6 1 9 10 11 12 13 rings 6 10 12 17 18 21 22 rings 6 20 23 24 26 27 28 rings 6 30 31 32 33 34 35 rings 6 9 11 14 15 16 19 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 028A742B00000001 > 108.4713 > 61.004 > 11093857 51 17970661586956873894 11135926 11 18341899597050878499 11227688 84 17691976960304355726 11421498 54 17846222124735846712 11488393 25 18263361391659474970 11524674 6 18338517555592973112 11607047 141 17768565749466165091 11763715 3 16986856953080060171 11991303 11 18118131492519853918 12128747 34 18191583039252427709 12156800 1 17693621086474565498 12236239 1 17060345140811364932 12422481 6 18113891706573243754 12596602 18 17632579370037348229 12597179 24 18187362155466968474 12788726 201 16988294083755334329 13402501 40 18040444269523784698 1361 2 18409440397427254926 13911987 19 18337120080578233276 14028597 1 17774737406441924563 140371 6 17967542263135373693 14068700 686 18261392213478782196 14659021 117 16173679903261348778 15219462 58 17979957918739921681 15274700 147 15518434357738491852 15419008 42 17896308135134844567 15775530 1 17610318473328582252 17138139 8 17558243665311272927 19304671 126 17537402195601999821 19319366 153 18202559592659954086 1979834 28 18261972806909135992 20511986 3 17561358470199753857 21285901 2 17676775287919421773 22182313 1 17676500414898048315 23559900 14 17531535269441627974 38695281 34 18409726296331218738 3882209 13 17469022381495438482 4017518 198 18341339985342367246 404807 14 17261314696828431183 4093350 32 18336260151031849185 4340502 62 18341902934715299008 4403749 210 18121778602511838288 5309563 4 17979920406728153926 54131252 152 18337665426394079316 6669772 16 18342462552064476830 86090 222 18116459005673195586 > 681.64 13.52 4.78 2.12 4.08 8.14 0.34 -7.89 -0.83 -8.09 -1.1 3.75 -0.37 1.77 > 1523.318 > 365.8 > 2 5 10 $$$$