69549390 -OEChem-05062422023D 49 51 0 1 0 0 0 0 0999 V2000 4.7963 -1.3022 -1.8568 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2793 -1.0617 2.6319 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 3.5588 1.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 0.5770 -1.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 2.6685 -1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 -0.9961 2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 1.2975 -0.8859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -0.2037 -0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 -1.6727 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -2.5772 -0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 2.3998 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -0.0205 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 2.7347 0.5809 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3909 -1.0861 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 1.5492 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.3649 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.8720 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -1.4762 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 3.4872 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -2.3476 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -0.5416 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9214 -3.0071 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 0.0070 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 0.1693 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 -0.7828 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 0.7056 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.1987 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 0.2894 1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -0.6627 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 3.2801 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 2.1200 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 1.8381 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -1.7420 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 4.4291 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 2.8877 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 3.7486 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.2392 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 -0.8638 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 0.2481 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 -3.0018 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -3.4707 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -3.6409 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 3.7592 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 0.8682 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 0.3166 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 1.4554 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 -0.6069 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 -1.9400 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 0.7081 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 15 2 0 0 0 0 6 23 1 0 0 0 0 6 47 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 69549390 > 1 > 1 103 73 78 97 90 14 81 68 89 22 99 44 50 100 75 77 19 63 76 70 37 38 46 82 57 95 34 74 94 62 86 65 20 83 21 60 71 40 84 58 26 36 48 9 25 49 79 24 96 43 15 64 55 67 27 69 93 87 101 39 33 11 88 80 61 98 72 92 85 47 53 91 7 45 35 17 59 12 29 16 8 102 51 66 28 6 32 54 13 52 4 56 3 42 41 5 30 10 23 31 18 2 > 35 1 -0.19 10 -0.62 11 0.3 12 0.43 13 0.28 14 0.03 15 0.62 16 0.09 17 -0.18 18 0.72 2 -0.19 20 0.16 21 0.37 22 0.37 23 0.28 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.68 33 0.15 37 0.15 4 -0.16 43 0.4 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.57 6 -0.68 7 -0.48 8 -0.62 9 -0.84 > 7 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 4 8 9 10 18 cation 6 24 25 26 27 28 29 rings 6 7 12 14 15 16 17 rings 6 8 10 12 14 18 20 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04253D4E00000001 > 83.7965 > 50.781 > 10319926 262 18199462178579473770 11456790 92 18263095426769116875 11646440 116 18342749546147651715 12403259 415 17775284929025759924 12422481 6 18271539627950180089 12633257 1 17988353879744907888 12788726 201 18337684112609594620 12925494 130 17910953547879763313 13140716 1 18194687187988807271 13383661 66 15141265229234615377 14178342 30 18339083661883607708 14528608 73 10015592696071691166 14705955 166 17988917847484389656 15042514 8 18263363603324740468 15131766 46 15051149303793281490 17349148 13 18040721376286672823 1813 80 17749104530396975510 20642791 105 18335977589370799805 21033648 29 17560506336383009138 21421861 104 18264210390713971956 21703447 108 17044295835884690727 21792965 301 14330612709155714433 22122407 14 15769497637525077810 22182313 1 18269281157783467535 23366157 5 17541939136632713421 23559900 14 18200325423823870710 23845131 108 17622172260969686761 244849 19 17130720370415604772 25147074 1 18114196237061390068 2838139 119 15051736352323020715 3004659 81 18187088398805056110 3472631 163 11743550046843525890 3680242 22 18334298716217956067 3886686 26 17688858744916324818 392239 28 18059856164650502945 465052 167 17240485818833991002 5104073 3 18194693781217287467 57724786 102 16056021585327181688 58260988 647 15357696366478750409 6004065 56 17986660675215418271 7226269 152 18410012148159016527 > 538.86 13.65 3.46 1.75 6 2.34 0.84 -7.3 8.31 -4.86 0.13 1.76 0.03 -0.38 > 1155.399 > 298.1 > 2 5 10 $$$$