71267795 -OEChem-04252404003D 43 45 0 1 0 0 0 0 0999 V2000 -2.9976 0.4017 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -0.9458 1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4467 -0.7337 1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 2.8985 -0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 0.8468 -1.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -1.4400 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -1.0315 -0.7689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -1.8699 -0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.1130 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -0.3113 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 1.3771 0.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -1.4428 0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5354 -0.9458 -0.8935 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6546 -0.7903 0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2847 0.5710 -0.4972 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1913 1.7215 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -0.0835 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 -2.0852 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -0.6225 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 0.1563 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 0.4480 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 1.7737 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 1.4970 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 -0.5021 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -2.5329 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 -1.5297 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 -1.3706 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 0.8456 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 1.5417 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 1.8950 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 -1.4524 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2728 -0.2757 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -2.9777 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 3.6173 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 0.9405 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -1.2090 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 2.7558 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 2.1856 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 2.0827 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 -1.0656 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 0.0501 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 1.5422 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -2.0203 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 24 1 0 0 0 0 6 43 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 17 2 0 0 0 0 9 22 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 36 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 71267795 > 0.8 > 1 50 14 23 46 63 49 70 62 30 51 42 79 71 77 16 29 74 31 65 64 38 44 76 34 69 72 37 48 45 24 78 6 39 68 60 66 15 26 43 27 75 54 32 25 10 36 8 17 59 61 58 21 73 20 28 12 56 55 35 5 41 18 22 67 57 47 13 52 40 53 7 11 19 33 9 4 2 3 > 32 1 -0.56 10 -0.87 11 -0.62 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.37 22 0.47 23 0.28 24 0.28 3 -0.68 31 0.4 32 0.4 33 0.15 34 0.4 36 0.4 37 0.15 4 -0.68 42 0.4 43 0.4 5 -0.68 6 -0.68 7 0.05 8 -0.57 9 -0.57 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 7 8 18 cation 3 7 9 17 cation 3 9 11 22 cation 5 1 12 13 14 15 rings 5 7 8 17 18 19 rings 6 9 11 17 19 20 22 rings > 24 > 3 > 1 > 0 > 0 > 0 > 1 > 3 > 043F75D300000001 > 60.9332 > 97.054 > 10366900 7 18336542828520352867 11552529 35 17679026138503617394 12107183 9 17755569448045823504 12236239 1 18333730217973747336 12403259 226 17842825892431603659 12403259 415 17989202676772762921 12403260 363 18271515520304002999 12422481 6 18188206477560712676 12596602 18 17385725820068293897 12788726 201 18059584598485240448 12969540 114 16415190166004977844 13140716 1 17986103234966467874 13862211 1 18201430402607657206 14341114 176 17894633685819875435 14466204 15 18271519810596842136 14573314 32 15841560682197626636 14790565 3 18342179990054955144 15099037 51 18060140985247994166 15475509 8 17416436262369908508 15788980 27 18260544528630749578 15880784 105 15864357990658241589 1601671 61 18343865506962217892 17844677 252 16515397448468935532 19784866 9 18408880720476588490 200 152 12757142494292346895 21033648 29 17917698119745403945 21279426 13 18129386994988886222 22182313 1 17988093179129330239 23402539 116 17774991402117583148 23559900 14 18054792776034025422 23569943 247 16628863693939190734 3004659 81 18408604747954084950 34797466 226 16225768553471735134 350125 39 18129099103573946407 4072396 5 18272643528976815502 5104073 3 18335132094824688176 5385378 56 17774736263722770887 7226269 152 17560795537652555320 > 433.79 12.75 2.12 1.24 8.13 0.63 0.1 1.51 2.36 -1.22 -0.18 0.63 -0.29 -0.49 > 923.128 > 237.5 > 2 5 10 $$$$